LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (4.3111 2.48902 117.872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 2 1 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.7954 -514.7954 4206.9349 -138.51823 -138.51823 12897.841 -514.7954 0 100 -515.507 -515.507 -14.425402 91.656971 51.997456 -186.93063 -515.507 0 200 -515.52704 -515.52704 10.322603 -130.92688 166.09812 -4.2034332 -515.52704 0 300 -515.52848 -515.52848 10.289079 24.265521 6.9081192 -0.30640345 -515.52848 0 400 -515.52899 -515.52899 -10.879342 76.573359 -63.319492 -45.891895 -515.52899 0 500 -515.52906 -515.52906 -6.3373175 -7.7719744 -6.3640263 -4.8759516 -515.52906 0 600 -517.5755 -517.5755 1759.7929 152.73956 2378.9873 2747.6518 -517.5755 0 700 -517.57553 -517.57553 -24935.303 -59613.172 2349.5002 -17542.238 -517.57553 0 800 -517.57558 -517.57558 -5106.4655 -15123.208 2306.1831 -2502.3712 -517.57558 0 900 -517.57596 -517.57596 141926.75 314997.62 1815.5505 108967.08 -517.57596 0 961 -517.5763 -517.5763 -1366.8987 -5593.7634 1528.9203 -35.853063 -517.5763 0 Loop time of 2.72143 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 = -514.795400519 -517.576301523 -517.576301523 Force two-norm initial, final = 11.3308 4.83954 Force max component initial, final = 10.182 4.42835 Final line search alpha, max atom move = 2.75656e-07 1.2207e-06 Iterations, force evaluations = 961 9793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1824 | 2.1824 | 2.1824 | 0.0 | 80.19 Neigh | 0.16728 | 0.16728 | 0.16728 | 0.0 | 6.15 Comm | 0.098725 | 0.098725 | 0.098725 | 0.0 | 3.63 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2729 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 534 Dangerous builds = 238 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961 -515.64685 -515.64685 145.00384 384.07988 1110.9151 -1059.9834 -515.64685 0 1000 -516.04513 -516.04513 870.94672 -1941.801 793.08698 3761.5542 -516.04513 0 1100 -520.13193 -520.13193 -54837.131 -45088.54 -13886.415 -105536.44 -520.13193 0 1200 -520.13288 -520.13288 10620.229 -6757.8789 -778.04728 39396.612 -520.13288 0 1300 -520.13323 -520.13323 -39677.374 -36062.984 -10762.069 -72207.071 -520.13323 0 1400 -520.13507 -520.13507 -46298.668 -39663.519 -11924.546 -87307.938 -520.13507 0 1500 -520.13798 -520.13798 -194465.96 -125624.3 -41156.602 -416616.97 -520.13798 0 1600 -520.13883 -520.13883 -110479.38 -76530.23 -24376.585 -230531.31 -520.13883 0 1700 -520.13942 -520.13942 6268.6845 -8376.7573 -1095.168 28277.979 -520.13942 0 1800 -520.13958 -520.13958 -7863.0721 -16592.111 -3893.9348 -3103.1706 -520.13958 0 1900 -520.13988 -520.13988 -6534.921 -15774.042 -3604.6493 -226.07157 -520.13988 0 2000 -522.1321 -522.1321 -2491.9349 -5987.7653 -479.72395 -1008.3153 -522.1321 0 2100 -522.13224 -522.13224 -649.66216 3597.3418 -8798.101 3251.7727 -522.13224 0 2200 -522.1324 -522.1324 12195.073 1014.036 4094.0732 31477.111 -522.1324 0 2300 -522.13261 -522.13261 6107.676 2026.5785 -1741.4525 18037.902 -522.13261 0 2400 -522.1334 -522.1334 -32732.96 -25865.569 -3927.0056 -68406.306 -522.1334 0 2500 -522.13604 -522.13604 -1409.9296 1715.6146 -6733.0157 787.61248 -522.13604 0 2600 -522.13669 -522.13669 -21929.454 -51.898395 -21121.111 -44615.353 -522.13669 0 2700 -522.13693 -522.13693 -1680.7887 -12950.674 8213.5989 -305.29126 -522.13693 0 2800 -522.18102 -522.18102 -380.82692 5151.594 2696.9807 -8991.0555 -522.18102 0 2900 -522.18116 -522.18116 1417.7201 4302.9069 4921.2103 -4970.9569 -522.18116 0 3000 -522.18124 -522.18124 -468.6583 -7993.4091 15928.696 -9341.2616 -522.18124 0 3100 -522.18127 -522.18127 -29524.219 -2055.1425 -13068.203 -73449.313 -522.18127 0 3121 -522.18129 -522.18129 -26892.984 18153.329 -31603.408 -67228.874 -522.18129 0 Loop time of 15.6403 on 1 procs for 2160 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.64684684 -522.181291593 -522.181291593 Force two-norm initial, final = 2.25563 63.9042 Force max component initial, final = 0.897179 53.1144 Final line search alpha, max atom move = 4.5965e-08 2.44141e-06 Iterations, force evaluations = 2160 43305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.408 | 12.408 | 12.408 | 0.0 | 79.33 Neigh | 1.0117 | 1.0117 | 1.0117 | 0.0 | 6.47 Comm | 0.57462 | 0.57462 | 0.57462 | 0.0 | 3.67 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.645 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 2403 Dangerous builds = 46 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3121 -522.18129 -522.18129 -26892.984 18153.329 -31603.408 -67228.874 -522.18129 0 3200 -522.18135 -522.18135 -31552.401 -1409.3205 -15359.441 -77888.441 -522.18135 0 3300 -522.18217 -522.18217 -1920.6994 5687.6816 417.62569 -11867.406 -522.18217 0 3383 -522.18224 -522.18224 -28118.448 -12789.173 -1457.3266 -70108.845 -522.18224 0 Loop time of 2.68582 on 1 procs for 262 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.181291593 -522.182237894 -522.182237894 Force two-norm initial, final = 63.0711 59.9414 Force max component initial, final = 52.6163 54.8777 Final line search alpha, max atom move = 4.44881e-08 2.44141e-06 Iterations, force evaluations = 262 5511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0809 | 2.0809 | 2.0809 | 0.0 | 77.48 Neigh | 0.1609 | 0.1609 | 0.1609 | 0.0 | 5.99 Comm | 0.087925 | 0.087925 | 0.087925 | 0.0 | 3.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.0032039 | 0.0032039 | 0.0032039 | 0.0 | 0.12 Other | | 0.3529 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 392 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3383 -522.16244 -522.16244 -28038.217 -13347.239 -847.47518 -69919.937 -522.16244 0 3400 -522.16245 -522.16245 -2022.1589 5647.0624 322.61617 -12036.155 -522.16245 0 3500 -522.16249 -522.16249 -1812.9961 4032.9702 2117.244 -11589.202 -522.16249 0 3600 -522.16297 -522.16297 -1960.3645 1513.1304 4349.3272 -11743.551 -522.16297 0 3643 -522.16298 -522.16298 -1708.3652 6508.8618 -546.04046 -11087.917 -522.16298 0 Loop time of 3.05072 on 1 procs for 260 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.162443895 -522.162977603 -522.162977603 Force two-norm initial, final = 59.8734 12.3396 Force max component initial, final = 54.7296 8.67968 Final line search alpha, max atom move = 1.40639e-07 1.2207e-06 Iterations, force evaluations = 260 5582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3518 | 2.3518 | 2.3518 | 0.0 | 77.09 Neigh | 0.25202 | 0.25202 | 0.25202 | 0.0 | 8.26 Comm | 0.14506 | 0.14506 | 0.14506 | 0.0 | 4.75 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.0026431 | 0.0026431 | 0.0026431 | 0.0 | 0.09 Other | | 0.2991 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 446 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3643 -522.11471 -522.11471 -1489.0322 6066.4512 79.888159 -10613.436 -522.11471 0 3700 -522.11473 -522.11473 -32888.887 -12925.165 -5358.5683 -80382.927 -522.11473 0 3800 -522.11475 -522.11475 -2038.8345 5495.9162 208.28951 -11820.709 -522.11475 0 3892 -522.11485 -522.11485 -2338.0827 3916.957 1536.6998 -12467.905 -522.11485 0 Loop time of 3.14278 on 1 procs for 249 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.114708051 -522.11485381 -522.11485381 Force two-norm initial, final = 11.933 12.5872 Force max component initial, final = 8.30823 9.76012 Final line search alpha, max atom move = 1.25071e-07 1.2207e-06 Iterations, force evaluations = 249 5337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3954 | 2.3954 | 2.3954 | 0.0 | 76.22 Neigh | 0.26638 | 0.26638 | 0.26638 | 0.0 | 8.48 Comm | 0.14271 | 0.14271 | 0.14271 | 0.0 | 4.54 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.0025754 | 0.0025754 | 0.0025754 | 0.0 | 0.08 Other | | 0.3357 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 416 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 : 3892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3892 -522.04963 -522.04963 -1968.9366 3706.3299 2156.9937 -11770.133 -522.04963 0 3900 -522.04963 -522.04963 -1667.2672 3762.8286 2337.5177 -11102.148 -522.04963 0 4000 -522.04976 -522.04976 -1656.6563 5514.619 506.45638 -10991.044 -522.04976 0 4100 -526.02267 -526.02267 28578.735 2515.7734 21368.129 61852.302 -526.02267 0 4194 -526.02287 -526.02287 19081.322 854.62584 13885.519 42503.822 -526.02287 0 Loop time of 3.83317 on 1 procs for 302 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -522.04963205 -526.02286969 -526.02286969 Force two-norm initial, final = 12.1897 35.1769 Force max component initial, final = 9.21388 33.4164 Final line search alpha, max atom move = 1.73893e-08 5.81088e-07 Iterations, force evaluations = 302 6138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8399 | 2.8399 | 2.8399 | 0.0 | 74.09 Neigh | 0.39979 | 0.39979 | 0.39979 | 0.0 | 10.43 Comm | 0.16172 | 0.16172 | 0.16172 | 0.0 | 4.22 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.0033455 | 0.0033455 | 0.0033455 | 0.0 | 0.09 Other | | 0.4283 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 547 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 : 4194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4194 -515.42298 -515.42298 29998.687 3860.1846 23010.234 63125.641 -515.42298 0 4200 -520.67406 -520.67406 2229569.3 -6982188.2 8871860.5 4799035.8 -520.67406 0 4275 -526.13514 -526.13514 21435.672 10416.881 2002.5063 51887.63 -526.13514 0 Loop time of 0.847648 on 1 procs for 81 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.422984841 -526.135144612 -526.135144612 Force two-norm initial, final = 52.3887 41.3235 Force max component initial, final = 49.1352 40.4454 Final line search alpha, max atom move = 6.0363e-08 2.44141e-06 Iterations, force evaluations = 81 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6444 | 0.6444 | 0.6444 | 0.0 | 76.02 Neigh | 0.086434 | 0.086434 | 0.086434 | 0.0 | 10.20 Comm | 0.043521 | 0.043521 | 0.043521 | 0.0 | 5.13 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.08 Other | | 0.07258 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 134 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 : 4275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4275 -515.55273 -515.55273 20657.307 11698.021 1765.233 48508.666 -515.55273 0 4300 -517.4849 -517.4849 16011.462 -623.1709 1342.2293 47315.329 -517.4849 0 4382 -522.86003 -522.86003 19106.282 -4192.9251 21381.164 40130.607 -522.86003 0 Loop time of 0.967587 on 1 procs for 107 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.552734719 -522.860026746 -522.860026746 Force two-norm initial, final = 39.07 37.5244 Force max component initial, final = 37.9495 31.2818 Final line search alpha, max atom move = 7.80455e-08 2.4414e-06 Iterations, force evaluations = 107 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73876 | 0.73876 | 0.73876 | 0.0 | 76.35 Neigh | 0.074631 | 0.074631 | 0.074631 | 0.0 | 7.71 Comm | 0.035652 | 0.035652 | 0.035652 | 0.0 | 3.68 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.09 Other | | 0.1176 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 154 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 : 4382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4382 -515.80216 -515.80216 21184.456 -3308.4542 23390.596 43471.227 -515.80216 0 4400 -522.62311 -522.62311 -103572.8 -82514.005 -24026.528 -204177.85 -522.62311 0 4496 -522.62626 -522.62626 -32087.057 -38983.839 -9912.486 -47364.846 -522.62626 0 Loop time of 1.14994 on 1 procs for 114 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.802157783 -522.626261363 -522.626261363 Force two-norm initial, final = 39.4762 72.8914 Force max component initial, final = 34.2014 37.396 Final line search alpha, max atom move = 6.52852e-08 2.44141e-06 Iterations, force evaluations = 114 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95568 | 0.95568 | 0.95568 | 0.0 | 83.11 Neigh | 0.073232 | 0.073232 | 0.073232 | 0.0 | 6.37 Comm | 0.026869 | 0.026869 | 0.026869 | 0.0 | 2.34 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.09 Other | | 0.09306 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 104 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 : 4496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4496 -522.59433 -522.59433 -31870.013 -39194.973 -9701.1253 -46713.94 -522.59433 0 4500 -522.59436 -522.59436 -52841.216 -51819.242 -13858.763 -92845.644 -522.59436 0 4600 -522.60075 -522.60075 -71312.554 -60441.462 -19103.46 -134392.74 -522.60075 0 4700 -522.60113 -522.60113 -56470.912 -51325.182 -16289.713 -101797.84 -522.60113 0 4800 -522.60177 -522.60177 -31664.67 -36023.824 -11634.303 -47335.883 -522.60177 0 4900 -522.60219 -522.60219 -41158.094 -41546.592 -13649.335 -68278.354 -522.60219 0 Loop time of 3.66054 on 1 procs for 404 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.59432917 -522.602185597 -522.602185597 Force two-norm initial, final = 72.9941 79.7321 Force max component initial, final = 37.52 54.8192 Final line search alpha, max atom move = 4.45356e-08 2.44141e-06 Iterations, force evaluations = 404 7897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8653 | 2.8653 | 2.8653 | 0.0 | 78.27 Neigh | 0.23054 | 0.23054 | 0.23054 | 0.0 | 6.30 Comm | 0.14601 | 0.14601 | 0.14601 | 0.0 | 3.99 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.00 Modify | 0.0046828 | 0.0046828 | 0.0046828 | 0.0 | 0.13 Other | | 0.4139 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 475 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 : 4900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4900 -522.5799 -522.5799 -40944.973 -41617.646 -13531.553 -67685.719 -522.5799 0 5000 -522.58054 -522.58054 -36118.464 -38357.419 -12827.278 -57170.696 -522.58054 0 5100 -522.59141 -522.59141 5634.1578 -3990.8696 -11816.974 32710.317 -522.59141 0 5182 -522.59345 -522.59345 -44118.817 -34089.888 -21057.211 -77209.353 -522.59345 0 Loop time of 2.67648 on 1 procs for 282 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.579904961 -522.593447607 -522.593447607 Force two-norm initial, final = 79.4151 79.926 Force max component initial, final = 54.3464 61.9409 Final line search alpha, max atom move = 3.94151e-08 2.44141e-06 Iterations, force evaluations = 282 5447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.127 | 2.127 | 2.127 | 0.0 | 79.47 Neigh | 0.16737 | 0.16737 | 0.16737 | 0.0 | 6.25 Comm | 0.079849 | 0.079849 | 0.079849 | 0.0 | 2.98 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.0025766 | 0.0025766 | 0.0025766 | 0.0 | 0.10 Other | | 0.2996 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 319 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5182 -522.58301 -522.58301 -43906.831 -34008.325 -21035.395 -76676.773 -522.58301 0 5200 -522.58311 -522.58311 -157388.35 -102199.69 -43497.314 -326468.06 -522.58311 0 5300 -522.59693 -522.59693 -31676.184 -27029.772 -15130.186 -52868.593 -522.59693 0 5400 -522.59737 -522.59737 -67926.409 -48660.739 -22337.689 -132780.8 -522.59737 0 5500 -522.59757 -522.59757 -9402.6008 -13473.891 -10761.4 -3972.5119 -522.59757 0 5600 -522.59925 -522.59925 -114544.16 -76119.535 -31636.272 -235876.66 -522.59925 0 5700 -522.60323 -522.60323 -46864.378 -34607.626 -18165.935 -87819.574 -522.60323 0 5706 -522.60324 -522.60324 -49477.738 -36173.49 -18681.35 -93578.375 -522.60324 0 Loop time of 5.26088 on 1 procs for 524 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.583014265 -522.603232115 -522.60324237 Force two-norm initial, final = 79.5681 82.4897 Force max component initial, final = 61.5201 74.9641 Final line search alpha, max atom move = 1.49183e-08 1.11834e-06 Iterations, force evaluations = 524 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2231 | 4.2231 | 4.2231 | 0.0 | 80.27 Neigh | 0.3283 | 0.3283 | 0.3283 | 0.0 | 6.24 Comm | 0.18318 | 0.18318 | 0.18318 | 0.0 | 3.48 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.009335 | 0.009335 | 0.009335 | 0.0 | 0.18 Other | | 0.5169 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 653 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 : 5706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5706 -522.20934 -522.20934 15437068 593607.94 12233101 33484497 -522.20934 0 5800 -531.55161 -531.55161 -196036.97 -73806.132 -103222.63 -411082.14 -531.55161 0 5900 -531.56108 -531.56108 -76085.461 -70797.174 -5940.0754 -151519.13 -531.56108 0 6000 -531.56125 -531.56125 -25125.922 -4014.8006 -34234.642 -37128.324 -531.56125 0 6100 -531.56136 -531.56136 -9606.1169 -11472.366 -13348.373 -3997.6113 -531.56136 0 6200 -531.56244 -531.56244 -46307.961 -12663.87 -42376.152 -83883.86 -531.56244 0 6201 -531.56244 -531.56244 -24853.794 -6635.1048 -30876.099 -37050.179 -531.56244 0 Loop time of 4.65523 on 1 procs for 495 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.209336276 -531.562439027 -531.562440012 Force two-norm initial, final = 29246.9 42.3613 Force max component initial, final = 26827.2 29.6808 Final line search alpha, max atom move = 1.81654e-08 5.39165e-07 Iterations, force evaluations = 495 10020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7291 | 3.7291 | 3.7291 | 0.0 | 80.10 Neigh | 0.30274 | 0.30274 | 0.30274 | 0.0 | 6.50 Comm | 0.16414 | 0.16414 | 0.16414 | 0.0 | 3.53 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.00 Modify | 0.004786 | 0.004786 | 0.004786 | 0.0 | 0.10 Other | | 0.4544 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 617 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 : 6201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6201 -522.61637 -522.61637 -11530.422 -3983.2344 -20244.138 -10363.895 -522.61637 0 6300 -522.63841 -522.63841 -47305.237 -39685 -4421.2866 -97809.424 -522.63841 0 6400 -528.03109 -528.03109 10582.714 14173.79 8854.2897 8720.0615 -528.03109 0 6500 -528.03156 -528.03156 -73134.645 -3570.5935 -41189.843 -174643.5 -528.03156 0 6600 -528.03166 -528.03166 1078.7351 6175.7566 9530.922 -12470.473 -528.03166 0 6700 -528.03247 -528.03247 -3827.3244 13421.816 -2525.1026 -22378.687 -528.03247 0 6709 -528.03248 -528.03248 -18851.875 6636.2429 -7673.5369 -55518.33 -528.03248 0 Loop time of 5.0529 on 1 procs for 508 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.616372629 -528.032475405 -528.032476326 Force two-norm initial, final = 19.371 45.1174 Force max component initial, final = 16.2188 44.0678 Final line search alpha, max atom move = 3.76069e-08 1.65725e-06 Iterations, force evaluations = 508 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0051 | 4.0051 | 4.0051 | 0.0 | 79.26 Neigh | 0.30734 | 0.30734 | 0.30734 | 0.0 | 6.08 Comm | 0.21363 | 0.21363 | 0.21363 | 0.0 | 4.23 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.0045373 | 0.0045373 | 0.0045373 | 0.0 | 0.09 Other | | 0.5222 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 637 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 : 6709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6709 -519.08962 -519.08962 -10399.893 8283.3429 -812.80386 -38670.219 -519.08962 0 6800 -523.9377 -523.9377 -33073845 -19110626 -7057773.1 -73053135 -523.9377 0 6900 -525.59954 -525.59954 7548.9983 242.42064 -96.111718 22500.686 -525.59954 0 7000 -525.59955 -525.59955 7395.7374 126.12331 -98.03758 22159.127 -525.59955 0 7100 -525.59956 -525.59956 7395.1305 127.04278 -96.633118 22154.982 -525.59956 0 7200 -525.59957 -525.59957 7394.91 128.3517 -95.314456 22151.693 -525.59957 0 7216 -525.59957 -525.59957 7394.8751 128.56145 -95.103547 22151.167 -525.59957 0 Loop time of 4.61412 on 1 procs for 507 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -519.089615226 -525.599570977 -525.5995711 Force two-norm initial, final = 31.4805 20.8499 Force max component initial, final = 30.7579 17.7106 Final line search alpha, max atom move = 2.30245e-07 4.07777e-06 Iterations, force evaluations = 507 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5414 | 3.5414 | 3.5414 | 0.0 | 76.75 Neigh | 0.44528 | 0.44528 | 0.44528 | 0.0 | 9.65 Comm | 0.16614 | 0.16614 | 0.16614 | 0.0 | 3.60 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.00 Modify | 0.0049453 | 0.0049453 | 0.0049453 | 0.0 | 0.11 Other | | 0.4562 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 888 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 : 7216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7216 -525.63918 -525.63918 7225.1699 -55.607117 -497.30905 22228.426 -525.63918 0 7300 -525.63919 -525.63919 7309.6174 -108.2148 -375.0343 22412.101 -525.63919 0 7400 -525.6392 -525.6392 7308.3246 -108.047 -373.20169 22406.223 -525.6392 0 7500 -525.63921 -525.63921 7308.0327 -106.6707 -371.79026 22402.559 -525.63921 0 7600 -525.63922 -525.63922 7307.7459 -105.28974 -370.38065 22398.908 -525.63922 0 7693 -525.63922 -525.63922 -14743.622 -9132.1572 -8787.2145 -26311.495 -525.63922 0 Loop time of 4.87079 on 1 procs for 477 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.639179484 -525.639224394 -525.639224458 Force two-norm initial, final = 20.8552 23.3568 Force max component initial, final = 17.7172 20.9715 Final line search alpha, max atom move = 2.73542e-07 5.73659e-06 Iterations, force evaluations = 477 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6896 | 3.6896 | 3.6896 | 0.0 | 75.75 Neigh | 0.4867 | 0.4867 | 0.4867 | 0.0 | 9.99 Comm | 0.15545 | 0.15545 | 0.15545 | 0.0 | 3.19 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.0045676 | 0.0045676 | 0.0045676 | 0.0 | 0.09 Other | | 0.5344 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 954 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 : 7693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7693 -525.68632 -525.68632 -14890.063 -9055.6174 -9240.8613 -26373.711 -525.68632 0 7700 -525.68632 -525.68632 7673.8556 96.090227 -540.03046 23465.507 -525.68632 0 7800 -525.68633 -525.68633 7321.4275 -225.23484 -493.76134 22683.279 -525.68633 0 7900 -525.68634 -525.68634 7320.3162 -224.80734 -491.93822 22677.694 -525.68634 0 8000 -525.68635 -525.68635 7319.9812 -223.39505 -490.48975 22673.828 -525.68635 0 8100 -525.68636 -525.68636 7319.6514 -221.97854 -489.04266 22669.976 -525.68636 0 8181 -525.68637 -525.68637 -14794.92 -9274.7825 -8930.1361 -26179.841 -525.68637 0 Loop time of 5.23638 on 1 procs for 488 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.686323972 -525.68637119 -525.68637126 Force two-norm initial, final = 23.4908 23.3329 Force max component initial, final = 21.0211 20.8664 Final line search alpha, max atom move = 2.70269e-07 5.63956e-06 Iterations, force evaluations = 488 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0617 | 4.0617 | 4.0617 | 0.0 | 77.57 Neigh | 0.47729 | 0.47729 | 0.47729 | 0.0 | 9.11 Comm | 0.19427 | 0.19427 | 0.19427 | 0.0 | 3.71 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.0050888 | 0.0050888 | 0.0050888 | 0.0 | 0.10 Other | | 0.498 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 976 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 : 8181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8181 -525.7276 -525.7276 -14936.278 -8988.2012 -9418.0923 -26402.54 -525.7276 0 8200 -525.7276 -525.7276 7556.8816 -33.967097 -574.88751 23279.499 -525.7276 0 8300 -525.72761 -525.72761 7318.1574 -262.698 -531.36914 22748.539 -525.72761 0 8400 -525.72762 -525.72762 7317.2533 -262.00066 -529.6167 22743.377 -525.72762 0 8500 -525.72763 -525.72763 7316.9083 -260.57392 -528.15462 22739.453 -525.72763 0 8600 -525.72764 -525.72764 7316.5739 -259.14144 -526.69126 22735.554 -525.72764 0 8670 -525.72765 -525.72765 7316.3409 -258.13872 -525.66683 22732.828 -525.72765 0 Loop time of 5.53866 on 1 procs for 489 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.727602694 -525.727650676 -525.727650801 Force two-norm initial, final = 23.5402 21.2714 Force max component initial, final = 21.0439 18.1189 Final line search alpha, max atom move = 2.33734e-07 4.23501e-06 Iterations, force evaluations = 489 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2097 | 4.2097 | 4.2097 | 0.0 | 76.01 Neigh | 0.54955 | 0.54955 | 0.54955 | 0.0 | 9.92 Comm | 0.16541 | 0.16541 | 0.16541 | 0.0 | 2.99 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.0049021 | 0.0049021 | 0.0049021 | 0.0 | 0.09 Other | | 0.609 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 978 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 : 8670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8670 -525.75006 -525.75006 7223.925 149.81362 -1016.7318 22538.693 -525.75006 0 8700 -525.75006 -525.75006 7447.1098 -125.50849 -562.59769 23029.436 -525.75006 0 8800 -525.75007 -525.75007 7310.7038 -262.2233 -530.32308 22724.658 -525.75007 0 8900 -525.75008 -525.75008 7310.0201 -261.24775 -528.6746 22719.983 -525.75008 0 9000 -525.75009 -525.75009 7309.68 -259.81788 -527.21122 22716.069 -525.75009 0 9100 -525.7501 -525.7501 7309.3451 -258.38542 -525.74768 22712.169 -525.7501 0 9147 -525.7501 -525.7501 -14869.447 -9337.8128 -8991.9036 -26278.625 -525.7501 0 Loop time of 4.821 on 1 procs for 477 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.750055986 -525.750103047 -525.750103118 Force two-norm initial, final = 21.1494 23.4356 Force max component initial, final = 17.9642 20.945 Final line search alpha, max atom move = 2.69755e-07 5.65e-06 Iterations, force evaluations = 477 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6893 | 3.6893 | 3.6893 | 0.0 | 76.53 Neigh | 0.47056 | 0.47056 | 0.47056 | 0.0 | 9.76 Comm | 0.15097 | 0.15097 | 0.15097 | 0.0 | 3.13 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.00 Modify | 0.016793 | 0.016793 | 0.016793 | 0.0 | 0.35 Other | | 0.4933 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 954 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 : 9147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9147 -525.74406 -525.74406 -14894.335 -8894.876 -9459.1707 -26328.958 -525.74406 0 9200 -525.74407 -525.74407 7340.6505 -222.27943 -537.02864 22781.259 -525.74407 0 9300 -525.74408 -525.74408 7307.4074 -257.44008 -524.90852 22704.571 -525.74408 0 9400 -525.74409 -525.74409 7306.9918 -256.12719 -523.38233 22700.485 -525.74409 0 9500 -525.7441 -525.7441 7306.6764 -254.68463 -521.90827 22696.622 -525.7441 0 9600 -525.74411 -525.74411 7306.3566 -253.24423 -520.43694 22692.751 -525.74411 0 9624 -525.74411 -525.74411 7306.2812 -252.89809 -520.08343 22691.825 -525.74411 0 Loop time of 7.40928 on 1 procs for 477 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.744064793 -525.74411187 -525.744111997 Force two-norm initial, final = 23.4789 21.2613 Force max component initial, final = 20.9851 18.0861 Final line search alpha, max atom move = 2.32925e-07 4.2127e-06 Iterations, force evaluations = 477 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8512 | 5.8512 | 5.8512 | 0.0 | 78.97 Neigh | 0.60553 | 0.60553 | 0.60553 | 0.0 | 8.17 Comm | 0.24736 | 0.24736 | 0.24736 | 0.0 | 3.34 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.0048437 | 0.0048437 | 0.0048437 | 0.0 | 0.07 Other | | 0.7003 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 954 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 : 9624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9624 -525.70327 -525.70327 7488.7959 251.43765 -911.83268 23126.783 -525.70327 0 9700 -525.70327 -525.70327 7330.4221 -250.67616 -531.03771 22772.98 -525.70327 0 9800 -525.70328 -525.70328 7322.1037 -258.80321 -526.30766 22751.422 -525.70328 0 9900 -525.70329 -525.70329 7321.737 -257.41008 -524.83326 22747.454 -525.70329 0 10000 -525.7033 -525.7033 7321.3922 -255.9841 -523.37591 22743.537 -525.7033 0 10100 -525.70331 -525.70331 7321.0578 -254.55435 -521.91537 22739.643 -525.70331 0 10123 -525.70332 -525.70332 -14808.084 -9313.8453 -8969.516 -26140.89 -525.70332 0 Loop time of 8.62194 on 1 procs for 499 steps with 116 atoms 44.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.703267234 -525.703315837 -525.703315908 Force two-norm initial, final = 21.5673 23.324 Force max component initial, final = 18.4327 20.835 Final line search alpha, max atom move = 2.6942e-07 5.61337e-06 Iterations, force evaluations = 499 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6946 | 6.6946 | 6.6946 | 0.0 | 77.65 Neigh | 0.90765 | 0.90765 | 0.90765 | 0.0 | 10.53 Comm | 0.31071 | 0.31071 | 0.31071 | 0.0 | 3.60 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.0051403 | 0.0051403 | 0.0051403 | 0.0 | 0.06 Other | | 0.7037 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 998 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 : 10123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10123 -525.62521 -525.62521 -14641.028 -8910.4922 -9306.1232 -25706.469 -525.62521 0 10200 -525.62521 -525.62521 7348.314 -268.8514 -547.00213 22860.796 -525.62521 0 10300 -525.62522 -525.62522 7341.6966 -274.92078 -542.97749 22842.988 -525.62522 0 10400 -525.62523 -525.62523 7341.3258 -273.51816 -541.50407 22839 -525.62523 0 10500 -525.62524 -525.62524 7340.9656 -272.09254 -540.04663 22835.036 -525.62524 0 10600 -525.62525 -525.62525 7340.6112 -270.6652 -538.58759 22831.087 -525.62525 0 Loop time of 5.81969 on 1 procs for 477 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.625205078 -525.625251147 -525.625251268 Force two-norm initial, final = 23.0027 21.2887 Force max component initial, final = 20.4887 18.1969 Final line search alpha, max atom move = 2.35922e-07 4.29304e-06 Iterations, force evaluations = 477 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4942 | 4.4942 | 4.4942 | 0.0 | 77.22 Neigh | 0.60384 | 0.60384 | 0.60384 | 0.0 | 10.38 Comm | 0.21773 | 0.21773 | 0.21773 | 0.0 | 3.74 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.0048442 | 0.0048442 | 0.0048442 | 0.0 | 0.08 Other | | 0.499 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 954 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 : 10600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10600 -525.51151 -525.51151 7538.9518 63.57596 -788.19876 23341.478 -525.51151 0 10700 -525.51152 -525.51152 7370.8674 -291.15644 -562.21818 22965.977 -525.51152 0 10800 -525.51153 -525.51153 7369.2144 -291.33757 -560.15685 22959.138 -525.51153 0 10900 -525.51154 -525.51154 7368.8418 -289.91422 -558.69282 22955.132 -525.51154 0 11000 -525.51155 -525.51155 7368.4679 -288.48775 -557.23422 22951.126 -525.51155 0 11066 -525.51156 -525.51156 7368.2264 -287.54452 -556.26992 22948.494 -525.51156 0 Loop time of 6.91894 on 1 procs for 466 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.511513786 -525.51155846 -525.511558578 Force two-norm initial, final = 21.6501 21.3389 Force max component initial, final = 18.6037 18.2904 Final line search alpha, max atom move = 2.37682e-07 4.34729e-06 Iterations, force evaluations = 466 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2203 | 5.2203 | 5.2203 | 0.0 | 75.45 Neigh | 0.72415 | 0.72415 | 0.72415 | 0.0 | 10.47 Comm | 0.29322 | 0.29322 | 0.29322 | 0.0 | 4.24 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.01535 | 0.01535 | 0.01535 | 0.0 | 0.22 Other | | 0.6659 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 932 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 : 11066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11066 -525.36615 -525.36615 7666.9655 18.298584 -692.77237 23675.37 -525.36615 0 11100 -525.36615 -525.36615 7462.2095 -249.38911 -585.31914 23221.337 -525.36615 0 11200 -525.36616 -525.36616 7412.7505 -300.17615 -570.34245 23108.77 -525.36616 0 11300 -525.36617 -525.36617 7412.2262 -298.93107 -568.80993 23104.42 -525.36617 0 11400 -525.36618 -525.36618 7411.8291 -297.50984 -567.35471 23100.352 -525.36618 0 11500 -525.36619 -525.36619 7411.4423 -296.0845 -565.89684 23096.308 -525.36619 0 11554 -525.36619 -525.36619 7411.2325 -295.3155 -565.11018 23094.123 -525.36619 0 Loop time of 5.69993 on 1 procs for 488 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.366146606 -525.366192943 -525.366193057 Force two-norm initial, final = 21.8559 21.3989 Force max component initial, final = 18.8697 18.4063 Final line search alpha, max atom move = 2.39942e-07 4.41645e-06 Iterations, force evaluations = 488 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2882 | 4.2882 | 4.2882 | 0.0 | 75.23 Neigh | 0.58456 | 0.58456 | 0.58456 | 0.0 | 10.26 Comm | 0.23784 | 0.23784 | 0.23784 | 0.0 | 4.17 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.027664 | 0.027664 | 0.027664 | 0.0 | 0.49 Other | | 0.5616 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 976 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 : 11554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11554 -525.19403 -525.19403 7259.8742 -75.323463 -1058.3647 22913.311 -525.19403 0 11600 -525.19403 -525.19403 7478.2198 -316.13924 -642.06381 23392.862 -525.19403 0 11700 -525.19404 -525.19404 7437.0978 -358.18159 -629.03236 23298.507 -525.19404 0 11800 -525.19405 -525.19405 7436.9302 -356.66103 -627.2697 23294.721 -525.19405 0 11900 -525.19406 -525.19406 7436.8796 -354.9891 -625.56822 23291.196 -525.19406 0 12000 -525.19407 -525.19407 7436.8276 -353.31824 -623.86863 23287.67 -525.19407 0 12054 -525.19408 -525.19408 7436.7976 -352.41709 -622.95199 23285.762 -525.19408 0 Loop time of 6.44501 on 1 procs for 500 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.194028131 -525.194077339 -525.194077456 Force two-norm initial, final = 21.3111 21.5877 Force max component initial, final = 18.2622 18.559 Final line search alpha, max atom move = 2.39645e-07 4.44758e-06 Iterations, force evaluations = 500 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9701 | 4.9701 | 4.9701 | 0.0 | 77.12 Neigh | 0.66069 | 0.66069 | 0.66069 | 0.0 | 10.25 Comm | 0.23686 | 0.23686 | 0.23686 | 0.0 | 3.68 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.0051818 | 0.0051818 | 0.0051818 | 0.0 | 0.08 Other | | 0.5721 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 1000 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 : 12054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12054 -494.65523 -494.65523 -2796519.7 -136163.92 -2264909 -5988486.2 -494.65523 0 12082 -519.27399 -519.27399 -5024.3207 1230.9434 -3874.1269 -12429.779 -519.27399 0 Loop time of 0.207733 on 1 procs for 28 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -494.655227077 -519.273987643 -519.273987643 Force two-norm initial, final = 36911.7 10.9043 Force max component initial, final = 13618.2 9.92175 Final line search alpha, max atom move = 1.23033e-07 1.2207e-06 Iterations, force evaluations = 28 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1572 | 0.1572 | 0.1572 | 0.0 | 75.67 Neigh | 0.021362 | 0.021362 | 0.021362 | 0.0 | 10.28 Comm | 0.0077765 | 0.0077765 | 0.0077765 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.13 Other | | 0.02112 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 51 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12082 -514.85648 -514.85648 1865.8589 1765.3632 1291.0163 2541.1972 -514.85648 0 12100 -521.66179 -521.66179 -142214.4 -88870.971 -104068.92 -233703.31 -521.66179 0 12200 -525.44524 -525.44524 -1177999.5 -196006.44 -764501.42 -2573490.8 -525.44524 0 12300 -525.44886 -525.44886 48819.804 -1575.7544 31328.657 116706.51 -525.44886 0 12400 -525.44926 -525.44926 -178651.14 -47240.46 -108056.63 -380656.34 -525.44926 0 12500 -525.45126 -525.45126 -24291.457 -13462.904 -15969.979 -43441.489 -525.45126 0 12600 -525.45225 -525.45225 10751.738 -13008.337 12935.88 32327.67 -525.45225 0 12657 -525.45376 -525.45376 -4792.6602 -7217.7222 -5839.0422 -1321.2162 -525.45376 0 Loop time of 6.19697 on 1 procs for 575 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -514.856478007 -525.453758856 -525.453759087 Force two-norm initial, final = 3.96063 11.4901 Force max component initial, final = 2.01084 5.74504 Final line search alpha, max atom move = 7.85641e-07 4.51354e-06 Iterations, force evaluations = 575 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9358 | 4.9358 | 4.9358 | 0.0 | 79.65 Neigh | 0.35186 | 0.35186 | 0.35186 | 0.0 | 5.68 Comm | 0.21286 | 0.21286 | 0.21286 | 0.0 | 3.43 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.00 Modify | 0.004689 | 0.004689 | 0.004689 | 0.0 | 0.08 Other | | 0.6917 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 549 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 : 12657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12657 -521.03713 -521.03713 -6562.4023 -7093.4221 -7415.8639 -5177.921 -521.03713 0 12700 -521.03724 -521.03724 72303.283 60671.902 -12192.888 168430.83 -521.03724 0 12739 -521.0373 -521.0373 13072.405 -15844.596 16719.756 38342.054 -521.0373 0 Loop time of 0.939031 on 1 procs for 82 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.037125166 -521.037302293 -521.037302293 Force two-norm initial, final = 12.6106 37.8211 Force max component initial, final = 5.91897 30.6022 Final line search alpha, max atom move = 7.97787e-08 2.44141e-06 Iterations, force evaluations = 82 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78459 | 0.78459 | 0.78459 | 0.0 | 83.55 Neigh | 0.063442 | 0.063442 | 0.063442 | 0.0 | 6.76 Comm | 0.021055 | 0.021055 | 0.021055 | 0.0 | 2.24 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.08 Other | | 0.06917 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 129 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12739 -519.31994 -519.31994 45745303 4251298.9 36016377 96968233 -519.31994 0 12800 -524.29219 -524.29219 119228.79 35801.779 49965.791 271918.8 -524.29219 0 12827 -524.29221 -524.29221 12762.151 11409.587 -12951.63 39828.496 -524.29221 0 Loop time of 1.16195 on 1 procs for 88 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -519.319937132 -524.29220766 -524.29220766 Force two-norm initial, final = 84791.1 43.8301 Force max component initial, final = 77394 31.7906 Final line search alpha, max atom move = 7.67963e-08 2.4414e-06 Iterations, force evaluations = 88 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85081 | 0.85081 | 0.85081 | 0.0 | 73.22 Neigh | 0.13147 | 0.13147 | 0.13147 | 0.0 | 11.31 Comm | 0.043294 | 0.043294 | 0.043294 | 0.0 | 3.73 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.07 Other | | 0.1356 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 132 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 : 12827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12827 -520.55094 -520.55094 21797.599 12201.613 -5982.7007 59173.885 -520.55094 0 12900 -520.55104 -520.55104 15712.137 -5935.141 7152.5193 45919.032 -520.55104 0 13000 -520.553 -520.553 15383.564 1742.4921 -212.10932 44620.31 -520.553 0 13100 -520.55306 -520.55306 101360.88 10131.684 59190.138 234760.82 -520.55306 0 13200 -520.55329 -520.55329 14789.523 1559.7612 -430.59068 43239.4 -520.55329 0 13210 -520.55329 -520.55329 14789.287 1559.6896 -430.70608 43238.878 -520.55329 0 Loop time of 5.89573 on 1 procs for 383 steps with 116 atoms 42.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.550938149 -520.55328614 -520.55328614 Force two-norm initial, final = 55.4572 39.4092 Force max component initial, final = 47.2343 34.508 Final line search alpha, max atom move = 7.07489e-08 2.44141e-06 Iterations, force evaluations = 383 6637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3948 | 4.3948 | 4.3948 | 0.0 | 74.54 Neigh | 0.65638 | 0.65638 | 0.65638 | 0.0 | 11.13 Comm | 0.23528 | 0.23528 | 0.23528 | 0.0 | 3.99 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.0033238 | 0.0033238 | 0.0033238 | 0.0 | 0.06 Other | | 0.6059 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 575 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 : 13210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13210 -520.3269 -520.3269 15335.844 1114.9967 -212.94491 45105.479 -520.3269 0 13300 -520.32737 -520.32737 10524.337 -17622.538 14611.074 34584.476 -520.32737 0 13400 -521.53781 -521.53781 -24640.993 -6611.6981 -8105.7982 -59205.483 -521.53781 0 13440 -521.53855 -521.53855 -39871.131 -4434.3936 -22396.286 -92782.712 -521.53855 0 Loop time of 3.40197 on 1 procs for 230 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.326901875 -521.538546967 -521.538546967 Force two-norm initial, final = 40.7739 77.5521 Force max component initial, final = 35.9979 73.6318 Final line search alpha, max atom move = 3.31569e-08 2.44141e-06 Iterations, force evaluations = 230 4211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6328 | 2.6328 | 2.6328 | 0.0 | 77.39 Neigh | 0.31254 | 0.31254 | 0.31254 | 0.0 | 9.19 Comm | 0.12132 | 0.12132 | 0.12132 | 0.0 | 3.57 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.0018945 | 0.0018945 | 0.0018945 | 0.0 | 0.06 Other | | 0.3334 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 332 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13440 -521.33889 -521.33889 -39308.589 -4731.1909 -22124.708 -91069.87 -521.33889 0 13476 -521.3389 -521.3389 -24590.899 23197.228 -38247.984 -58721.942 -521.3389 0 Loop time of 0.650578 on 1 procs for 36 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.338890323 -521.338904451 -521.338904451 Force two-norm initial, final = 76.181 62.7613 Force max component initial, final = 72.2 46.5547 Final line search alpha, max atom move = 5.24417e-08 2.44141e-06 Iterations, force evaluations = 36 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49686 | 0.49686 | 0.49686 | 0.0 | 76.37 Neigh | 0.083454 | 0.083454 | 0.083454 | 0.0 | 12.83 Comm | 0.015491 | 0.015491 | 0.015491 | 0.0 | 2.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.06 Other | | 0.05442 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 66 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 : 13476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13476 -521.17782 -521.17782 -24017.894 23155.702 -37952.955 -57256.429 -521.17782 0 13500 -521.17784 -521.17784 -25471.658 -7025.4085 -9181.3249 -60208.242 -521.17784 0 13600 -521.1779 -521.1779 -3167.5967 5569.3212 -4149.5426 -10922.569 -521.1779 0 13646 -521.17794 -521.17794 -36841.35 -29451.693 4096.0734 -85168.431 -521.17794 0 Loop time of 2.97783 on 1 procs for 170 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.177820544 -521.177942319 -521.177942319 Force two-norm initial, final = 61.8188 75.2727 Force max component initial, final = 45.3928 67.5218 Final line search alpha, max atom move = 3.61573e-08 2.44141e-06 Iterations, force evaluations = 170 3659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3031 | 2.3031 | 2.3031 | 0.0 | 77.34 Neigh | 0.22016 | 0.22016 | 0.22016 | 0.0 | 7.39 Comm | 0.069054 | 0.069054 | 0.069054 | 0.0 | 2.32 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.0018148 | 0.0018148 | 0.0018148 | 0.0 | 0.06 Other | | 0.3836 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 242 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 : 13646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13646 -521.04174 -521.04174 778385.85 523866.43 1446221.3 365069.83 -521.04174 0 13700 -521.36819 -521.36819 -25748.243 -2982.983 2480.3866 -76742.132 -521.36819 0 13800 -525.26224 -525.26224 -8284.2515 -5375.0528 -2387.8714 -17089.83 -525.26224 0 13900 -525.26242 -525.26242 -11274.946 -10458.034 -24239.687 872.8836 -525.26242 0 14000 -525.26248 -525.26248 -10139.374 -5771.5369 -4193.8744 -20452.711 -525.26248 0 14100 -528.28194 -528.28194 -23266.128 -21165.947 -73998.353 25365.916 -528.28194 0 14149 -528.28198 -528.28198 4913.1477 2074.6597 2818.0138 9846.7696 -528.28198 0 Loop time of 9.67976 on 1 procs for 503 steps with 116 atoms 40.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.041737129 -528.281978389 -528.281978506 Force two-norm initial, final = 1265.84 11.0252 Force max component initial, final = 1146.57 7.80794 Final line search alpha, max atom move = 3.71927e-07 2.90399e-06 Iterations, force evaluations = 503 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7964 | 7.7964 | 7.7964 | 0.0 | 80.54 Neigh | 0.55207 | 0.55207 | 0.55207 | 0.0 | 5.70 Comm | 0.40769 | 0.40769 | 0.40769 | 0.0 | 4.21 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.016331 | 0.016331 | 0.016331 | 0.0 | 0.17 Other | | 0.9072 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 562 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 : 14149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14149 -524.03137 -524.03137 4706.6144 2536.993 1066.1248 10516.725 -524.03137 0 14200 -524.03141 -524.03141 29703.565 7207.2836 16107.132 65796.279 -524.03141 0 14300 -524.03155 -524.03155 -5468.3034 -4789.5606 350.48671 -11965.836 -524.03155 0 14302 -524.03155 -524.03155 -5467.5273 -4789.2652 350.80349 -11964.12 -524.03155 0 Loop time of 2.65385 on 1 procs for 153 steps with 116 atoms 44.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.031367081 -524.031554072 -524.031554072 Force two-norm initial, final = 11.2044 12.5741 Force max component initial, final = 8.33452 9.48157 Final line search alpha, max atom move = 1.28739e-07 1.22065e-06 Iterations, force evaluations = 153 3146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0764 | 2.0764 | 2.0764 | 0.0 | 78.24 Neigh | 0.21463 | 0.21463 | 0.21463 | 0.0 | 8.09 Comm | 0.066463 | 0.066463 | 0.066463 | 0.0 | 2.50 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.001626 | 0.001626 | 0.001626 | 0.0 | 0.06 Other | | 0.2947 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 216 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 : 14302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14302 -524.02378 -524.02378 -5667.6723 -5344.7026 353.81593 -12012.13 -524.02378 0 14345 -524.02379 -524.02379 -6173.0295 -3866.1144 -1514.0971 -13138.877 -524.02379 0 Loop time of 0.687465 on 1 procs for 43 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.023783256 -524.023787283 -524.023787283 Force two-norm initial, final = 12.7378 12.8181 Force max component initial, final = 9.51961 10.4126 Final line search alpha, max atom move = 1.17234e-07 1.2207e-06 Iterations, force evaluations = 43 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54203 | 0.54203 | 0.54203 | 0.0 | 78.85 Neigh | 0.056408 | 0.056408 | 0.056408 | 0.0 | 8.21 Comm | 0.029855 | 0.029855 | 0.029855 | 0.0 | 4.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.07 Other | | 0.0587 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 78 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 : 14345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14345 -524.06567 -524.06567 -6398.7965 -4000.9749 -1604.8697 -13590.545 -524.06567 0 14400 -524.0657 -524.0657 -30771.434 -11640.007 -13181.807 -67492.489 -524.0657 0 14500 -524.06591 -524.06591 -5338.3477 1084.7461 -5842.5391 -11257.25 -524.06591 0 14587 -524.06594 -524.06594 -7173.9847 -1716.1962 -4476.63 -15329.128 -524.06594 0 Loop time of 4.34082 on 1 procs for 242 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.065674977 -524.065940646 -524.065940646 Force two-norm initial, final = 13.0814 14.4364 Force max component initial, final = 10.7705 12.1483 Final line search alpha, max atom move = 1.00484e-07 1.2207e-06 Iterations, force evaluations = 242 5077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.419 | 3.419 | 3.419 | 0.0 | 78.76 Neigh | 0.3453 | 0.3453 | 0.3453 | 0.0 | 7.95 Comm | 0.1723 | 0.1723 | 0.1723 | 0.0 | 3.97 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.0026841 | 0.0026841 | 0.0026841 | 0.0 | 0.06 Other | | 0.4015 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 354 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 : 14587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14587 -524.1613 -524.1613 -7647.6128 -1948.7921 -4700.1587 -16293.888 -524.1613 0 14600 -524.1613 -524.1613 18043.45 1112.2419 12507.081 40511.027 -524.1613 0 14700 -524.16133 -524.16133 3081.7023 835.10353 981.8272 7428.1761 -524.16133 0 14800 -524.16329 -524.16329 -100781.05 -120614.43 40142.218 -221870.94 -524.16329 0 14807 -524.16329 -524.16329 -98187.713 -119597.13 41170.845 -216136.86 -524.16329 0 Loop time of 3.90853 on 1 procs for 220 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.161296897 -524.163290022 -524.163290022 Force two-norm initial, final = 15.0354 232.979 Force max component initial, final = 12.9128 171.28 Final line search alpha, max atom move = 2.85078e-08 4.88281e-06 Iterations, force evaluations = 220 4434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0685 | 3.0685 | 3.0685 | 0.0 | 78.51 Neigh | 0.29584 | 0.29584 | 0.29584 | 0.0 | 7.57 Comm | 0.11969 | 0.11969 | 0.11969 | 0.0 | 3.06 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.0023224 | 0.0023224 | 0.0023224 | 0.0 | 0.06 Other | | 0.4221 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 334 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 : 14807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14807 -524.58984 -524.58984 8352582.6 7069729.2 40837.918 17947181 -524.58984 0 14900 -526.40798 -526.40798 -8402.4777 823.30936 -8609.9328 -17420.81 -526.40798 0 15000 -526.40799 -526.40799 -8441.7273 -7498.9275 -341.72295 -17484.531 -526.40799 0 15100 -526.408 -526.408 -8240.9907 1082.4459 -8302.0869 -17503.331 -526.408 0 15200 -526.40806 -526.40806 -4969.585 4399.8557 -8899.3316 -10409.279 -526.40806 0 15300 -526.40807 -526.40807 -6510.0783 5650.4891 -11274.43 -13906.294 -526.40807 0 15317 -526.40807 -526.40807 -9151.9553 -5263.3695 -2998.2364 -19194.26 -526.40807 0 Loop time of 9.68993 on 1 procs for 510 steps with 116 atoms 40.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.589839134 -526.408071448 -526.408071448 Force two-norm initial, final = 15686.5 16.7957 Force max component initial, final = 14222.2 15.2115 Final line search alpha, max atom move = 8.02486e-08 1.2207e-06 Iterations, force evaluations = 510 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5957 | 7.5957 | 7.5957 | 0.0 | 78.39 Neigh | 0.84724 | 0.84724 | 0.84724 | 0.0 | 8.74 Comm | 0.4288 | 0.4288 | 0.4288 | 0.0 | 4.43 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.0056062 | 0.0056062 | 0.0056062 | 0.0 | 0.06 Other | | 0.8125 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 781 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 : 15317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15317 -524.49845 -524.49845 -7098.4004 -2758.8537 -3049.1438 -15487.204 -524.49845 0 15355 -524.49846 -524.49846 -5667.3113 -1350.1166 -3323.4491 -12328.368 -524.49846 0 Loop time of 0.785685 on 1 procs for 38 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.498450689 -524.498459512 -524.498459512 Force two-norm initial, final = 13.6824 11.3735 Force max component initial, final = 12.2744 9.77085 Final line search alpha, max atom move = 1.24933e-07 1.2207e-06 Iterations, force evaluations = 38 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62805 | 0.62805 | 0.62805 | 0.0 | 79.94 Neigh | 0.083428 | 0.083428 | 0.083428 | 0.0 | 10.62 Comm | 0.036929 | 0.036929 | 0.036929 | 0.0 | 4.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.06 Other | | 0.0368 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 74 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 : 15355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15355 -524.71838 -524.71838 -6337.7741 -993.40073 -3585.1935 -14434.728 -524.71838 0 15400 -524.71839 -524.71839 -2906.4455 -4824.2627 2924.8955 -6819.9691 -524.71839 0 15500 -524.71839 -524.71839 -4680.9269 -398.73405 -2872.1619 -10771.885 -524.71839 0 15600 -524.71844 -524.71844 -6028.6668 15499.27 -19767.03 -13818.24 -524.71844 0 15700 -524.71846 -524.71846 -6208.3398 -2784.4426 -1703.5338 -14137.043 -524.71846 0 15774 -524.71847 -524.71847 -25289.989 -1085.945 -18398.925 -56385.096 -524.71847 0 Loop time of 8.06171 on 1 procs for 419 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.718383376 -524.718470231 -524.718470231 Force two-norm initial, final = 12.6564 48.9882 Force max component initial, final = 11.4402 44.6881 Final line search alpha, max atom move = 5.46322e-08 2.44141e-06 Iterations, force evaluations = 419 8924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3195 | 6.3195 | 6.3195 | 0.0 | 78.39 Neigh | 0.77064 | 0.77064 | 0.77064 | 0.0 | 9.56 Comm | 0.28212 | 0.28212 | 0.28212 | 0.0 | 3.50 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.00 Modify | 0.0048983 | 0.0048983 | 0.0048983 | 0.0 | 0.06 Other | | 0.6845 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 754 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15774 -524.95864 -524.95864 -25826.369 -519.31193 -18585.967 -58373.829 -524.95864 0 15800 -524.95865 -524.95865 -5316.0211 -1223.9989 -1753.6247 -12970.44 -524.95865 0 15900 -524.95898 -524.95898 -5513.3226 -3469.9942 286.38568 -13356.359 -524.95898 0 16000 -524.95902 -524.95902 -4708.8353 -430.04267 -2106.4816 -11589.981 -524.95902 0 16035 -524.95904 -524.95904 -5470.5764 -1415.7212 -1728.8647 -13267.143 -524.95904 0 Loop time of 4.61873 on 1 procs for 261 steps with 116 atoms 41.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.958644481 -524.959044468 -524.959044468 Force two-norm initial, final = 50.4198 11.368 Force max component initial, final = 46.2641 10.515 Final line search alpha, max atom move = 1.16091e-07 1.2207e-06 Iterations, force evaluations = 261 5524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6304 | 3.6304 | 3.6304 | 0.0 | 78.60 Neigh | 0.52472 | 0.52472 | 0.52472 | 0.0 | 11.36 Comm | 0.14853 | 0.14853 | 0.14853 | 0.0 | 3.22 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.0025916 | 0.0025916 | 0.0025916 | 0.0 | 0.06 Other | | 0.3124 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 468 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16035 -525.20918 -525.20918 -6040.1438 -842.53777 -1830.3696 -15447.524 -525.20918 0 16100 -525.20919 -525.20919 -16346.083 -4594.5166 -6210.847 -38232.884 -525.20919 0 16200 -525.20925 -525.20925 -3907.056 -596.69021 -411.65107 -10712.827 -525.20925 0 16300 -525.20934 -525.20934 -4394.3426 5459.1346 -6860.5474 -11781.615 -525.20934 0 16400 -525.20939 -525.20939 -146218.25 17432.485 -130631.84 -325455.4 -525.20939 0 16500 -525.20957 -525.20957 -4611.3981 -670.69581 -965.07156 -12198.427 -525.20957 0 16510 -525.20957 -525.20957 110.0656 1045.184 1043.485 -1758.4723 -525.20957 0 Loop time of 8.39462 on 1 procs for 475 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.209176909 -525.209573987 -525.209574026 Force two-norm initial, final = 12.7937 4.84395 Force max component initial, final = 12.243 1.54056 Final line search alpha, max atom move = 6.31332e-08 9.72602e-08 Iterations, force evaluations = 475 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5622 | 6.5622 | 6.5622 | 0.0 | 78.17 Neigh | 0.66363 | 0.66363 | 0.66363 | 0.0 | 7.91 Comm | 0.34969 | 0.34969 | 0.34969 | 0.0 | 4.17 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.0053256 | 0.0053256 | 0.0053256 | 0.0 | 0.06 Other | | 0.8136 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 786 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 : 16510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16510 -525.45959 -525.45959 -466.21009 1583.6897 1030.587 -4012.907 -525.45959 0 16598 -525.45971 -525.45971 -3496.1014 -736.35125 917.74371 -10669.697 -525.45971 0 Loop time of 1.50703 on 1 procs for 88 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.459593642 -525.459705962 -525.459705962 Force two-norm initial, final = 5.38314 9.20308 Force max component initial, final = 3.18047 8.45649 Final line search alpha, max atom move = 1.4435e-07 1.2207e-06 Iterations, force evaluations = 88 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1402 | 1.1402 | 1.1402 | 0.0 | 75.66 Neigh | 0.14875 | 0.14875 | 0.14875 | 0.0 | 9.87 Comm | 0.061868 | 0.061868 | 0.061868 | 0.0 | 4.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.07 Other | | 0.1551 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 150 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 : 16598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16598 -525.69898 -525.69898 -4063.9254 -287.05876 986.31827 -12891.036 -525.69898 0 16600 -525.69898 -525.69898 -2748.248 198.67934 1538.4879 -9981.9111 -525.69898 0 16700 -525.69903 -525.69903 -112798.48 -31241.815 -53802.326 -253351.31 -525.69903 0 16800 -525.69906 -525.69906 -2936.304 -1719.1882 3263.7508 -10353.475 -525.69906 0 16900 -525.69909 -525.69909 -2916.4592 1356.0743 215.73829 -10321.19 -525.69909 0 17000 -525.69916 -525.69916 -4219.6505 -1818.2034 2319.6525 -13160.4 -525.69916 0 17081 -525.69917 -525.69917 -24887.297 -1329.0182 -14429.971 -58902.903 -525.69917 0 Loop time of 8.00882 on 1 procs for 483 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.69898023 -525.69917252 -525.69917252 Force two-norm initial, final = 10.7094 49.1546 Force max component initial, final = 10.217 46.6856 Final line search alpha, max atom move = 5.22941e-08 2.44138e-06 Iterations, force evaluations = 483 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2462 | 6.2462 | 6.2462 | 0.0 | 77.99 Neigh | 0.5105 | 0.5105 | 0.5105 | 0.0 | 6.37 Comm | 0.34231 | 0.34231 | 0.34231 | 0.0 | 4.27 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.0056787 | 0.0056787 | 0.0056787 | 0.0 | 0.07 Other | | 0.9041 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 698 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 : 17081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17081 -525.9186 -525.9186 -25586.299 -1237.303 -14392.783 -61128.81 -525.9186 0 17100 -525.9186 -525.9186 -27406.199 -7189.1446 -9910.7091 -65118.744 -525.9186 0 17200 -525.91986 -525.91986 -16539.797 6924.4991 -15879.585 -40664.304 -525.91986 0 17300 -525.91988 -525.91988 -27154.694 -21038.37 3546.7867 -63972.498 -525.91988 0 17400 -525.91995 -525.91995 -23080.001 -4205.7373 -9996.8938 -55037.372 -525.91995 0 17500 -525.91998 -525.91998 -28756.546 -13439.085 -5298.5307 -67532.022 -525.91998 0 17567 -525.92 -525.92 -4106.0901 -137.17383 869.98656 -13051.083 -525.92 0 Loop time of 7.87896 on 1 procs for 486 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.918600039 -525.920000133 -525.920000163 Force two-norm initial, final = 50.8059 10.7748 Force max component initial, final = 48.4493 10.3459 Final line search alpha, max atom move = 8.90136e-08 9.20924e-07 Iterations, force evaluations = 486 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0417 | 6.0417 | 6.0417 | 0.0 | 76.68 Neigh | 0.59379 | 0.59379 | 0.59379 | 0.0 | 7.54 Comm | 0.3214 | 0.3214 | 0.3214 | 0.0 | 4.08 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.021572 | 0.021572 | 0.021572 | 0.0 | 0.27 Other | | 0.9004 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 702 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 : 17567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17567 -526.11511 -526.11511 -4947.3134 -462.50321 842.91606 -15222.353 -526.11511 0 17600 -526.11519 -526.11519 185353.25 75126.749 75321.301 405611.7 -526.11519 0 17700 -526.11543 -526.11543 -13253.501 -5755.0909 -512.45539 -33492.957 -526.11543 0 17779 -526.11548 -526.11548 -25724.276 -1236.6303 -14864.323 -61071.875 -526.11548 0 Loop time of 3.40559 on 1 procs for 212 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.115113921 -526.115480879 -526.115480879 Force two-norm initial, final = 12.3907 50.5543 Force max component initial, final = 12.0662 48.4113 Final line search alpha, max atom move = 5.04305e-08 2.44141e-06 Iterations, force evaluations = 212 4224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6719 | 2.6719 | 2.6719 | 0.0 | 78.46 Neigh | 0.20653 | 0.20653 | 0.20653 | 0.0 | 6.06 Comm | 0.10856 | 0.10856 | 0.10856 | 0.0 | 3.19 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.0025256 | 0.0025256 | 0.0025256 | 0.0 | 0.07 Other | | 0.4161 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 310 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 : 17779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17779 -526.28107 -526.28107 -26488.698 -1702.5866 -14826.531 -62936.977 -526.28107 0 17800 -526.28107 -526.28107 -37600.784 -7832.3496 -17477.272 -87492.729 -526.28107 0 17900 -526.28126 -526.28126 33757.307 6533.7711 24280.774 70457.376 -526.28126 0 17923 -526.28128 -526.28128 -27457.003 -19067.725 1582.6007 -64885.886 -526.28128 0 Loop time of 2.15541 on 1 procs for 144 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.281065353 -526.281279202 -526.281279202 Force two-norm initial, final = 51.9668 60.056 Force max component initial, final = 49.8888 51.4349 Final line search alpha, max atom move = 4.74659e-08 2.4414e-06 Iterations, force evaluations = 144 2932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7002 | 1.7002 | 1.7002 | 0.0 | 78.88 Neigh | 0.13602 | 0.13602 | 0.13602 | 0.0 | 6.31 Comm | 0.060438 | 0.060438 | 0.060438 | 0.0 | 2.80 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.001657 | 0.001657 | 0.001657 | 0.0 | 0.08 Other | | 0.257 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 204 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 : 17923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17923 -526.41236 -526.41236 -28152.38 -19648.285 1745.1947 -66554.05 -526.41236 0 18000 -526.41244 -526.41244 -25060.82 6994.6048 -22292.01 -59885.056 -526.41244 0 18100 -526.42722 -526.42722 -6032.2967 -4693.8987 -1182.9566 -12220.035 -526.42722 0 18200 -526.42726 -526.42726 2804.5983 368.8833 758.92911 7285.9826 -526.42726 0 18300 -526.42727 -526.42727 -4998.4087 -3311.2168 -1731.7028 -9952.3065 -526.42727 0 18400 -526.42729 -526.42729 -7069.1836 -8609.062 1903.4938 -14501.982 -526.42729 0 18436 -526.4273 -526.4273 -5125.1292 -4656.4086 -489.0872 -10229.892 -526.4273 0 Loop time of 6.83873 on 1 procs for 513 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.412357947 -526.427301795 -526.427301797 Force two-norm initial, final = 61.3081 10.1945 Force max component initial, final = 52.7566 8.12434 Final line search alpha, max atom move = 1.44917e-07 1.17735e-06 Iterations, force evaluations = 513 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.201 | 5.201 | 5.201 | 0.0 | 76.05 Neigh | 0.62392 | 0.62392 | 0.62392 | 0.0 | 9.12 Comm | 0.23141 | 0.23141 | 0.23141 | 0.0 | 3.38 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.00 Modify | 0.0056739 | 0.0056739 | 0.0056739 | 0.0 | 0.08 Other | | 0.7765 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 818 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 : 18436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18436 -526.51904 -526.51904 -4991.2197 -4683.6586 -206.32538 -10083.675 -526.51904 0 18500 -526.52239 -526.52239 -28831.395 -6363.892 -16785.716 -63344.576 -526.52239 0 18568 -526.52245 -526.52245 -27523.246 -719.0277 -21365.462 -60485.249 -526.52245 0 Loop time of 1.6224 on 1 procs for 132 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.519040816 -526.522446777 -526.522446777 Force two-norm initial, final = 10.1087 51.7127 Force max component initial, final = 8.0008 47.9842 Final line search alpha, max atom move = 5.08793e-08 2.44141e-06 Iterations, force evaluations = 132 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2846 | 1.2846 | 1.2846 | 0.0 | 79.18 Neigh | 0.119 | 0.119 | 0.119 | 0.0 | 7.33 Comm | 0.034809 | 0.034809 | 0.034809 | 0.0 | 2.15 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.0012326 | 0.0012326 | 0.0012326 | 0.0 | 0.08 Other | | 0.1828 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 211 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 : 18568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18568 -526.57444 -526.57444 -27740.362 -1214.9473 -20983.265 -61022.872 -526.57444 0 18575 -526.57444 -526.57444 -27431.647 -1105.9556 -20848.261 -60340.723 -526.57444 0 Loop time of 0.102234 on 1 procs for 7 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.574438944 -526.574438963 -526.574438963 Force two-norm initial, final = 52.0116 51.4581 Force max component initial, final = 48.4052 47.8641 Final line search alpha, max atom move = 5.10071e-08 2.44141e-06 Iterations, force evaluations = 7 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078635 | 0.078635 | 0.078635 | 0.0 | 76.92 Neigh | 0.004956 | 0.004956 | 0.004956 | 0.0 | 4.85 Comm | 0.0017614 | 0.0017614 | 0.0017614 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.06 Other | | 0.01682 | | | 16.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 14 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 : 18575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18575 -526.58916 -526.58916 -27493.614 -1593.4041 -20395.451 -60491.986 -526.58916 0 18600 -526.58917 -526.58917 -6792.1895 1608.956 -7255.9047 -14729.62 -526.58917 0 18700 -526.58918 -526.58918 -7475.6502 -599.11741 -5597.0128 -16230.82 -526.58918 0 18800 -526.58921 -526.58921 -5611.3745 -3946.3816 -798.6177 -12089.124 -526.58921 0 18900 -526.58924 -526.58924 -34626.737 -14571.69 -13105.22 -76203.302 -526.58924 0 18911 -526.58925 -526.58925 -29780.815 -10244.963 -13584.66 -65512.822 -526.58925 0 Loop time of 4.85157 on 1 procs for 336 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.589161489 -526.589245758 -526.589245758 Force two-norm initial, final = 51.464 54.1414 Force max component initial, final = 47.984 51.9666 Final line search alpha, max atom move = 4.69803e-08 2.44141e-06 Iterations, force evaluations = 336 6593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6136 | 3.6136 | 3.6136 | 0.0 | 74.48 Neigh | 0.43532 | 0.43532 | 0.43532 | 0.0 | 8.97 Comm | 0.23205 | 0.23205 | 0.23205 | 0.0 | 4.78 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.0035439 | 0.0035439 | 0.0035439 | 0.0 | 0.07 Other | | 0.567 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 582 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 : 18911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18911 -526.58381 -526.58381 -29756.913 -10237.295 -13577.084 -65456.359 -526.58381 0 19000 -526.58415 -526.58415 -3387.8936 -2911.6468 -41.564431 -7210.4695 -526.58415 0 19100 -526.58418 -526.58418 -94418.446 -26896.84 -47946.636 -208411.86 -526.58418 0 19200 -526.58423 -526.58423 -6221.8078 -3106.6755 -2073.1676 -13485.58 -526.58423 0 19300 -526.58426 -526.58426 -4035.5739 -5394.3249 1926.3018 -8638.6987 -526.58426 0 19400 -526.58436 -526.58436 -4852.5903 -3424.834 -665.62803 -10467.309 -526.58436 0 19417 -526.58436 -526.58436 -22900.934 -8503.3326 -9843.121 -50356.349 -526.58436 0 Loop time of 7.40007 on 1 procs for 506 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.583814011 -526.584362989 -526.584363276 Force two-norm initial, final = 54.0961 41.4703 Force max component initial, final = 51.9217 39.9434 Final line search alpha, max atom move = 3.07575e-07 1.22856e-05 Iterations, force evaluations = 506 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7312 | 5.7312 | 5.7312 | 0.0 | 77.45 Neigh | 0.59788 | 0.59788 | 0.59788 | 0.0 | 8.08 Comm | 0.36976 | 0.36976 | 0.36976 | 0.0 | 5.00 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.0068643 | 0.0068643 | 0.0068643 | 0.0 | 0.09 Other | | 0.6942 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 825 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 : 19417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19417 -526.56634 -526.56634 -22815.58 -8933.4922 -9350.1108 -50163.136 -526.56634 0 19500 -526.56644 -526.56644 -936.05622 -3958.3628 2958.1965 -1808.0024 -526.56644 0 19600 -526.56647 -526.56647 -5180.2094 -2801.4634 -1534.133 -11205.032 -526.56647 0 19700 -526.56648 -526.56648 -2089.1595 -1674.3167 -216.79666 -4376.3653 -526.56648 0 19800 -526.56653 -526.56653 -7553.9339 -1813.0551 -4380.9691 -16467.777 -526.56653 0 19900 -526.56656 -526.56656 -2487.5989 -680.55279 -1510.7175 -5271.5265 -526.56656 0 19916 -526.56657 -526.56657 -22634.145 -10503.113 -7626.9992 -49772.324 -526.56657 0 Loop time of 6.83359 on 1 procs for 499 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.566339686 -526.56656679 -526.56656698 Force two-norm initial, final = 41.3067 41.166 Force max component initial, final = 39.7894 39.4792 Final line search alpha, max atom move = 5.03912e-08 1.9894e-06 Iterations, force evaluations = 499 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3985 | 5.3985 | 5.3985 | 0.0 | 79.00 Neigh | 0.50705 | 0.50705 | 0.50705 | 0.0 | 7.42 Comm | 0.1857 | 0.1857 | 0.1857 | 0.0 | 2.72 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.021659 | 0.021659 | 0.021659 | 0.0 | 0.32 Other | | 0.7206 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 815 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 : 19916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19916 -526.5252 -526.5252 -22399.141 -10791.475 -7109.3726 -49296.575 -526.5252 0 20000 -526.52521 -526.52521 -29097.795 -8180.1959 -14984.205 -64128.985 -526.52521 0 20100 -526.52522 -526.52522 -4417.8722 -2537.9088 -1139.2699 -9576.438 -526.52522 0 20200 -526.52674 -526.52674 -25220.964 -1448.8696 -18478.624 -55735.398 -526.52674 0 20300 -526.52675 -526.52675 -27380.813 -4602.902 -17046.01 -60493.527 -526.52675 0 20400 -526.52681 -526.52681 -4829.2641 -2703.4945 -1156.3582 -10627.94 -526.52681 0 20425 -526.52681 -526.52681 -4754.9795 -2675.9025 -1125.234 -10463.802 -526.52681 0 Loop time of 6.27842 on 1 procs for 509 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.525196933 -526.526805587 -526.526805587 Force two-norm initial, final = 40.7919 9.40452 Force max component initial, final = 39.1015 8.29949 Final line search alpha, max atom move = 1.47075e-07 1.22065e-06 Iterations, force evaluations = 509 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8809 | 4.8809 | 4.8809 | 0.0 | 77.74 Neigh | 0.51531 | 0.51531 | 0.51531 | 0.0 | 8.21 Comm | 0.27038 | 0.27038 | 0.27038 | 0.0 | 4.31 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.0059226 | 0.0059226 | 0.0059226 | 0.0 | 0.09 Other | | 0.6057 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 927 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 : 20425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20425 -526.47248 -526.47248 -4360.5163 -2719.3081 -601.97762 -9760.2633 -526.47248 0 20439 -526.47249 -526.47249 -25555.108 96.571592 -20109.127 -56652.769 -526.47249 0 Loop time of 0.165894 on 1 procs for 14 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.472484934 -526.472487123 -526.472487123 Force two-norm initial, final = 8.89081 48.9122 Force max component initial, final = 7.74098 44.932 Final line search alpha, max atom move = 5.43356e-08 2.44141e-06 Iterations, force evaluations = 14 259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12758 | 0.12758 | 0.12758 | 0.0 | 76.90 Neigh | 0.010257 | 0.010257 | 0.010257 | 0.0 | 6.18 Comm | 0.0044665 | 0.0044665 | 0.0044665 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.08 Other | | 0.02346 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 26 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 : 20439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20439 -526.4169 -526.4169 -25016.538 347.45532 -19604.324 -55792.744 -526.4169 0 20500 -526.41702 -526.41702 -66535.657 -11200.363 -41004.588 -147402.02 -526.41702 0 20600 -526.41711 -526.41711 -11772.052 -1158.1716 -7677.1218 -26480.862 -526.41711 0 20700 -526.41714 -526.41714 -4358.7918 -1491.7847 -1486.5928 -10097.998 -526.41714 0 20800 -526.41718 -526.41718 -22530.183 -14189.227 -3158.7554 -50242.566 -526.41718 0 20900 -526.41722 -526.41722 -2529.7773 -1107.1137 -424.11937 -6058.0987 -526.41722 0 20951 -526.41726 -526.41726 -5569.0161 -1245.5976 -2686.1236 -12775.327 -526.41726 0 Loop time of 8.16799 on 1 procs for 512 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.416900442 -526.417264074 -526.417264074 Force two-norm initial, final = 48.1568 10.8008 Force max component initial, final = 44.2499 10.1323 Final line search alpha, max atom move = 1.20474e-07 1.22068e-06 Iterations, force evaluations = 512 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0906 | 6.0906 | 6.0906 | 0.0 | 74.57 Neigh | 0.78354 | 0.78354 | 0.78354 | 0.0 | 9.59 Comm | 0.3401 | 0.3401 | 0.3401 | 0.0 | 4.16 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.0058784 | 0.0058784 | 0.0058784 | 0.0 | 0.07 Other | | 0.9478 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 834 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 : 20951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20951 -526.32894 -526.32894 -2115024.2 -266876.37 -1600533.1 -4477663 -526.32894 0 21000 -526.48416 -526.48416 -1255748.9 71219.586 -1131572.2 -2706894.1 -526.48416 0 21078 -526.5207 -526.5207 -107502.91 -45044.674 -48800.575 -228663.48 -526.5207 0 Loop time of 1.52773 on 1 procs for 127 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.328941234 -526.520701295 -526.520701295 Force two-norm initial, final = 3876.52 193.669 Force max component initial, final = 3551.23 181.34 Final line search alpha, max atom move = 2.69263e-08 4.88281e-06 Iterations, force evaluations = 127 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.146 | 1.146 | 1.146 | 0.0 | 75.02 Neigh | 0.13787 | 0.13787 | 0.13787 | 0.0 | 9.02 Comm | 0.043464 | 0.043464 | 0.043464 | 0.0 | 2.85 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.016311 | 0.016311 | 0.016311 | 0.0 | 1.07 Other | | 0.184 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 148 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21078 -528.03717 -528.03717 -2466238.4 -290279.81 -1830523 -5277912.3 -528.03717 0 21100 -528.07185 -528.07185 -901398.31 -903488.38 129589.95 -1930296.5 -528.07185 0 21200 -528.0854 -528.0854 -4306.0819 -2800.0312 442.08576 -10560.3 -528.0854 0 21300 -528.08541 -528.08541 8139.4087 999.86442 6735.8173 16682.544 -528.08541 0 21400 -528.08543 -528.08543 -4575.3441 -3048.5448 557.82051 -11235.308 -528.08543 0 21500 -528.08549 -528.08549 -1849.2746 2305.8706 -2794.8065 -5058.888 -528.08549 0 21515 -528.08549 -528.08549 -4626.7066 -1054.9216 -1561.9356 -11263.263 -528.08549 0 Loop time of 4.41459 on 1 procs for 437 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.037172732 -528.08549422 -528.08549422 Force two-norm initial, final = 4552.3 9.42142 Force max component initial, final = 4185.45 8.93185 Final line search alpha, max atom move = 1.36667e-07 1.22069e-06 Iterations, force evaluations = 437 8172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3335 | 3.3335 | 3.3335 | 0.0 | 75.51 Neigh | 0.48034 | 0.48034 | 0.48034 | 0.0 | 10.88 Comm | 0.14747 | 0.14747 | 0.14747 | 0.0 | 3.34 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.0037432 | 0.0037432 | 0.0037432 | 0.0 | 0.08 Other | | 0.4494 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 724 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 : 21515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21515 -519.04178 -519.04178 31250346 59935925 8551484.5 25263629 -519.04178 0 21600 -526.44318 -526.44318 -12189.169 9935.4429 -2910.2122 -43592.736 -526.44318 0 21700 -526.44321 -526.44321 -4055.4752 6841.2917 -6988.6066 -12019.111 -526.44321 0 21800 -526.44323 -526.44323 -1491.5693 7611.4373 -5754.0949 -6332.0501 -526.44323 0 21900 -528.10032 -528.10032 -493438.75 -300174.4 5462.7326 -1185604.6 -528.10032 0 22000 -528.18758 -528.18758 46222.658 -10192.341 40117.306 108743.01 -528.18758 0 22068 -528.19178 -528.19178 -56857.268 -7126.9842 -28871.003 -134573.82 -528.19178 0 Loop time of 6.89427 on 1 procs for 553 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -519.041775553 -528.19177961 -528.191781014 Force two-norm initial, final = 52356.9 142.42 Force max component initial, final = 47529 106.504 Final line search alpha, max atom move = 4.07116e-08 4.33595e-06 Iterations, force evaluations = 553 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3757 | 5.3757 | 5.3757 | 0.0 | 77.97 Neigh | 0.53936 | 0.53936 | 0.53936 | 0.0 | 7.82 Comm | 0.2455 | 0.2455 | 0.2455 | 0.0 | 3.56 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.00 Modify | 0.0047603 | 0.0047603 | 0.0047603 | 0.0 | 0.07 Other | | 0.7288 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 752 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 : 22068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22068 -519.55981 -519.55981 -7810597.9 -533306.52 -6379574 -16518913 -519.55981 0 22100 -526.44916 -526.44916 -32599838 -12289668 -14720728 -70789117 -526.44916 0 22200 -528.37924 -528.37924 -1505.1092 8248.0962 -1415.44 -11347.984 -528.37924 0 22300 -528.37928 -528.37928 -35900.497 6736.8234 -28367.105 -86071.209 -528.37928 0 22400 -528.37933 -528.37933 -4460.2081 1710.4994 3165.3641 -18256.488 -528.37933 0 22500 -528.37936 -528.37936 -2591.2782 4881.7817 1266.7451 -13922.361 -528.37936 0 22600 -528.37941 -528.37941 8754.2093 7777.2202 7527.5573 10957.85 -528.37941 0 Loop time of 6.13599 on 1 procs for 532 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -519.559810099 -528.379409782 -528.379409928 Force two-norm initial, final = 14382.3 13.3648 Force max component initial, final = 13075 8.67005 Final line search alpha, max atom move = 5.38924e-07 4.6725e-06 Iterations, force evaluations = 532 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.822 | 4.822 | 4.822 | 0.0 | 78.59 Neigh | 0.45889 | 0.45889 | 0.45889 | 0.0 | 7.48 Comm | 0.21192 | 0.21192 | 0.21192 | 0.0 | 3.45 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.0049179 | 0.0049179 | 0.0049179 | 0.0 | 0.08 Other | | 0.6381 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 769 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 : 22600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22600 -515.27163 -515.27163 10574039 23633394 2046220.2 6042504.1 -515.27163 0 22700 -528.14069 -528.14069 58406.032 317586.36 -75011.667 -67356.598 -528.14069 0 22800 -528.16919 -528.16919 -1467515.1 374044.62 -864603.35 -3911986.4 -528.16919 0 22900 -529.05975 -529.05975 -167423.86 -100091.82 -64627.41 -337552.36 -529.05975 0 23000 -529.12074 -529.12074 -109315.45 -235617.24 -13394.353 -78934.77 -529.12074 0 23100 -529.14563 -529.14563 108416.55 98741.414 22244.893 204263.35 -529.14563 0 23189 -529.14761 -529.14761 -13785.929 22345.989 -16614.348 -47089.429 -529.14761 0 Loop time of 5.78796 on 1 procs for 589 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -515.271627496 -529.147607598 -529.147607622 Force two-norm initial, final = 19481.6 49.641 Force max component initial, final = 18693.8 37.2694 Final line search alpha, max atom move = 6.44297e-08 2.40126e-06 Iterations, force evaluations = 589 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5624 | 4.5624 | 4.5624 | 0.0 | 78.83 Neigh | 0.37773 | 0.37773 | 0.37773 | 0.0 | 6.53 Comm | 0.24419 | 0.24419 | 0.24419 | 0.0 | 4.22 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.0049794 | 0.0049794 | 0.0049794 | 0.0 | 0.09 Other | | 0.5985 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 720 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 : 23189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23189 -518.95533 -518.95533 11949303 476373.18 9790753.4 25580782 -518.95533 0 23200 -519.74116 -519.74116 933007.36 -94878.939 972923.14 1920977.9 -519.74116 0 23300 -522.74056 -522.74056 14917.86 -1449.827 12032.276 34171.13 -522.74056 0 23333 -522.74058 -522.74058 -44094.343 -15140.248 -20871.76 -96271.022 -522.74058 0 Loop time of 1.69096 on 1 procs for 144 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -518.955333917 -522.74057643 -522.74057643 Force two-norm initial, final = 22716.3 80.4263 Force max component initial, final = 20248.6 76.5202 Final line search alpha, max atom move = 6.38107e-08 4.88281e-06 Iterations, force evaluations = 144 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.299 | 1.299 | 1.299 | 0.0 | 76.82 Neigh | 0.14277 | 0.14277 | 0.14277 | 0.0 | 8.44 Comm | 0.04141 | 0.04141 | 0.04141 | 0.0 | 2.45 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.07 Other | | 0.2066 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 190 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23333 -521.43896 -521.43896 -18919557 -541422.68 -15480731 -40736517 -521.43896 0 23400 -523.8684 -523.8684 100996.12 26148.027 56404.271 220436.05 -523.8684 0 23500 -527.42336 -527.42336 6652679 -207216.57 5593055.7 14572198 -527.42336 0 23600 -528.38095 -528.38095 -11997.151 -4366.6594 -7754.984 -23869.811 -528.38095 0 23700 -528.38096 -528.38096 -2857.1371 642.50014 -5844.8227 -3369.0889 -528.38096 0 23772 -528.38097 -528.38097 -8083.8544 -9373.5908 389.32067 -15267.293 -528.38097 0 Loop time of 4.87218 on 1 procs for 439 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.438955717 -528.380968144 -528.380968144 Force two-norm initial, final = 36471.5 15.0868 Force max component initial, final = 32404.7 12.1296 Final line search alpha, max atom move = 1.00638e-07 1.2207e-06 Iterations, force evaluations = 439 7981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7943 | 3.7943 | 3.7943 | 0.0 | 77.88 Neigh | 0.43824 | 0.43824 | 0.43824 | 0.0 | 8.99 Comm | 0.16616 | 0.16616 | 0.16616 | 0.0 | 3.41 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.00 Modify | 0.0038431 | 0.0038431 | 0.0038431 | 0.0 | 0.08 Other | | 0.4695 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 677 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 : 23772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23772 -515.15669 -515.15669 6712582.9 112425.52 5520590.6 14504733 -515.15669 0 23800 -522.16964 -522.16964 245433.49 160128.56 31288.454 544883.45 -522.16964 0 23900 -524.39052 -524.39052 -67839.014 51647.732 -114194.34 -140970.43 -524.39052 0 24000 -524.39073 -524.39073 -9956.0924 -483.55316 -7132.0102 -22252.714 -524.39073 0 24057 -524.39073 -524.39073 -4178.7381 35.248999 -2808.7789 -9762.6843 -524.39073 0 Loop time of 2.16698 on 1 procs for 285 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.156689212 -524.390732927 -524.390732927 Force two-norm initial, final = 12633.7 8.83683 Force max component initial, final = 11511.3 7.75156 Final line search alpha, max atom move = 1.57478e-07 1.2207e-06 Iterations, force evaluations = 285 4948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.661 | 1.661 | 1.661 | 0.0 | 76.65 Neigh | 0.17273 | 0.17273 | 0.17273 | 0.0 | 7.97 Comm | 0.10381 | 0.10381 | 0.10381 | 0.0 | 4.79 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.00 Modify | 0.0023155 | 0.0023155 | 0.0023155 | 0.0 | 0.11 Other | | 0.2271 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 381 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 : 24057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24057 -522.33349 -522.33349 -6442.6669 108.26479 -4882.249 -14554.016 -522.33349 0 24093 -522.3335 -522.3335 -7569.9451 -563.28707 -5094.0055 -17052.543 -522.3335 0 Loop time of 0.268828 on 1 procs for 36 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.333489347 -522.333497858 -522.333497858 Force two-norm initial, final = 12.4196 14.3089 Force max component initial, final = 11.5574 13.5414 Final line search alpha, max atom move = 1.80291e-07 2.4414e-06 Iterations, force evaluations = 36 645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20996 | 0.20996 | 0.20996 | 0.0 | 78.10 Neigh | 0.02527 | 0.02527 | 0.02527 | 0.0 | 9.40 Comm | 0.0092957 | 0.0092957 | 0.0092957 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.11 Other | | 0.024 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 54 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 : 24093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24093 -510.43481 -510.43481 30309933 21309638 5551209.1 64068953 -510.43481 0 24100 -518.70932 -518.70932 598283.6 361358.72 100474.56 1333017.5 -518.70932 0 24200 -518.71212 -518.71212 -10760.322 3896.4748 -22024.209 -14153.231 -518.71212 0 24300 -518.71359 -518.71359 -9659.3674 4509.9386 -21637.407 -11850.634 -518.71359 0 24400 -518.71782 -518.71782 115141.25 77669.695 3966.54 263787.51 -518.71782 0 24500 -520.49914 -520.49914 30182.495 7724.3337 11075.781 71747.369 -520.49914 0 24587 -520.4992 -520.4992 11960.038 8847.5306 -5465.2377 32497.82 -520.4992 0 Loop time of 5.96898 on 1 procs for 494 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -510.434811111 -520.49920088 -520.49920088 Force two-norm initial, final = 55239.8 28.9401 Force max component initial, final = 50877.2 25.8867 Final line search alpha, max atom move = 9.43113e-08 2.44141e-06 Iterations, force evaluations = 494 8455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6742 | 4.6742 | 4.6742 | 0.0 | 78.31 Neigh | 0.42734 | 0.42734 | 0.42734 | 0.0 | 7.16 Comm | 0.23368 | 0.23368 | 0.23368 | 0.0 | 3.91 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.0060754 | 0.0060754 | 0.0060754 | 0.0 | 0.10 Other | | 0.6275 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 591 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 : 24587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24587 -507.83685 -507.83685 37547534 5017730.2 26441589 81183282 -507.83685 0 24600 -517.47019 -517.47019 144725.77 106290.3 32219.895 295667.11 -517.47019 0 24700 -519.92289 -519.92289 -6289.5792 -6174.543 -18226.89 5532.6953 -519.92289 0 24800 -525.05679 -525.05679 -130110.64 46444.716 -142951.24 -293825.39 -525.05679 0 24803 -525.05679 -525.05679 -130110.58 46444.732 -142951.2 -293825.26 -525.05679 0 Loop time of 2.66851 on 1 procs for 216 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.836847654 -525.056794373 -525.056794373 Force two-norm initial, final = 69997.8 271.85 Force max component initial, final = 64734.1 233.097 Final line search alpha, max atom move = 2.09476e-08 4.88281e-06 Iterations, force evaluations = 216 3489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1109 | 2.1109 | 2.1109 | 0.0 | 79.10 Neigh | 0.22485 | 0.22485 | 0.22485 | 0.0 | 8.43 Comm | 0.07973 | 0.07973 | 0.07973 | 0.0 | 2.99 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.0020897 | 0.0020897 | 0.0020897 | 0.0 | 0.08 Other | | 0.2509 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 256 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 : 24803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24803 -514.79315 -514.79315 8186041.1 31050.651 6751415.2 17775658 -514.79315 0 24900 -523.7411 -523.7411 76469.5 23590.266 38766.647 167051.59 -523.7411 0 25000 -523.74291 -523.74291 86695.256 29862.749 40472.993 189750.03 -523.74291 0 25063 -523.74318 -523.74318 80507.781 26250.816 39196.049 176076.48 -523.74318 0 Loop time of 3.17315 on 1 procs for 260 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.793152617 -523.743180615 -523.743180615 Force two-norm initial, final = 15782.6 149.851 Force max component initial, final = 14054.8 139.629 Final line search alpha, max atom move = 3.49699e-08 4.88281e-06 Iterations, force evaluations = 260 4646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4646 | 2.4646 | 2.4646 | 0.0 | 77.67 Neigh | 0.2678 | 0.2678 | 0.2678 | 0.0 | 8.44 Comm | 0.093875 | 0.093875 | 0.093875 | 0.0 | 2.96 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.0067852 | 0.0067852 | 0.0067852 | 0.0 | 0.21 Other | | 0.3401 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 347 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 : 25063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25063 -522.11317 -522.11317 8117867.3 5094542.3 1483030.5 17776029 -522.11317 0 25100 -524.09475 -524.09475 141158.93 92259.263 16466.098 314751.43 -524.09475 0 25200 -524.0953 -524.0953 35438.498 27921.253 -3715.4104 82109.651 -524.0953 0 25300 -524.09537 -524.09537 6936.3103 10790.205 -9249.2564 19267.982 -524.09537 0 25400 -524.09547 -524.09547 -5480.9173 3378.5207 -11671.162 -8150.11 -524.09547 0 25445 -524.09549 -524.09549 6770.5372 10721.576 -9278.8313 18868.867 -524.09549 0 Loop time of 7.69109 on 1 procs for 382 steps with 116 atoms 35.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.11316826 -524.095490145 -524.095490145 Force two-norm initial, final = 15141.4 20.2909 Force max component initial, final = 14169.8 15.0411 Final line search alpha, max atom move = 1.62316e-07 2.44141e-06 Iterations, force evaluations = 382 6984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0136 | 6.0136 | 6.0136 | 0.0 | 78.19 Neigh | 0.63944 | 0.63944 | 0.63944 | 0.0 | 8.31 Comm | 0.20359 | 0.20359 | 0.20359 | 0.0 | 2.65 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.00 Modify | 0.0039127 | 0.0039127 | 0.0039127 | 0.0 | 0.05 Other | | 0.8304 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 636 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 : 25445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25445 -521.76299 -521.76299 -1141487.2 -782512.48 -207360.41 -2434588.6 -521.76299 0 25473 -522.87073 -522.87073 -11484.016 697.15136 -12890.223 -22258.978 -522.87073 0 Loop time of 0.615479 on 1 procs for 28 steps with 116 atoms 35.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.762992524 -522.870729378 -522.870729378 Force two-norm initial, final = 2156.17 50.9209 Force max component initial, final = 1940.8 23.69 Final line search alpha, max atom move = 1.37662e-07 3.26121e-06 Iterations, force evaluations = 28 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49759 | 0.49759 | 0.49759 | 0.0 | 80.85 Neigh | 0.075242 | 0.075242 | 0.075242 | 0.0 | 12.22 Comm | 0.020041 | 0.020041 | 0.020041 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.05 Other | | 0.02231 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 58 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25473 -522.79381 -522.79381 -17340.059 1346.766 -18068.158 -35298.785 -522.79381 0 25500 -522.79387 -522.79387 -43675.262 -14175.476 -23325.936 -93524.373 -522.79387 0 25600 -522.79435 -522.79435 -79873.615 -35601.633 -30444.039 -173575.17 -522.79435 0 25700 -522.79493 -522.79493 -43437.484 -14406.421 -22863.794 -93042.235 -522.79493 0 25800 -522.79578 -522.79578 -3403.7254 8402.557 -14052.42 -4561.313 -522.79578 0 25900 -522.79638 -522.79638 -38702.108 -13109.332 -20376.408 -82620.585 -522.79638 0 25960 -522.79647 -522.79647 488.75475 9892.5561 -12446.293 4020.0013 -522.79647 0 Loop time of 9.79651 on 1 procs for 487 steps with 116 atoms 39.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.793811251 -522.796470343 -522.796470801 Force two-norm initial, final = 56.4486 18.7878 Force max component initial, final = 28.0894 9.90479 Final line search alpha, max atom move = 7.85545e-08 7.78066e-07 Iterations, force evaluations = 487 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6947 | 7.6947 | 7.6947 | 0.0 | 78.54 Neigh | 0.65128 | 0.65128 | 0.65128 | 0.0 | 6.65 Comm | 0.40479 | 0.40479 | 0.40479 | 0.0 | 4.13 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.0055251 | 0.0055251 | 0.0055251 | 0.0 | 0.06 Other | | 1.04 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 746 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 : 25960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25960 -523.26054 -523.26054 4612736.4 74229.284 3523667.1 10240313 -523.26054 0 26000 -523.73338 -523.73338 -60819.259 -27403.196 -23811.623 -131242.96 -523.73338 0 26028 -523.73339 -523.73339 -12317.029 -3426.641 -9580.7542 -23943.691 -523.73339 0 Loop time of 1.33082 on 1 procs for 68 steps with 116 atoms 40.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.260540182 -523.733393402 -523.733393402 Force two-norm initial, final = 9050.99 21.3459 Force max component initial, final = 8148.26 19.0522 Final line search alpha, max atom move = 6.40714e-08 1.2207e-06 Iterations, force evaluations = 68 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0366 | 1.0366 | 1.0366 | 0.0 | 77.89 Neigh | 0.088123 | 0.088123 | 0.088123 | 0.0 | 6.62 Comm | 0.059479 | 0.059479 | 0.059479 | 0.0 | 4.47 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.06 Other | | 0.1458 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 107 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 : 26028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26028 -522.54739 -522.54739 -18886.65 -3049.3898 -14914.417 -38696.142 -522.54739 0 26100 -526.57002 -526.57002 -114025.74 -58208.054 -32951.302 -250917.86 -526.57002 0 26200 -526.57152 -526.57152 -234547.57 -90250.077 -96116.209 -517276.42 -526.57152 0 26300 -526.58582 -526.58582 -344607 -134364.46 -138783.76 -760672.79 -526.58582 0 26400 -526.58919 -526.58919 -17638.698 -7242.4582 -7543.9673 -38129.669 -526.58919 0 26500 -526.59158 -526.59158 -42539.992 -19190.356 -15373.79 -93055.829 -526.59158 0 26547 -526.59193 -526.59193 -48261.005 -19980.086 -19127.978 -105674.95 -526.59193 0 Loop time of 10.7861 on 1 procs for 519 steps with 116 atoms 38.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.547390804 -526.591926822 -526.591926822 Force two-norm initial, final = 33.2426 91.9777 Force max component initial, final = 30.7918 83.8972 Final line search alpha, max atom move = 2.91e-08 2.44141e-06 Iterations, force evaluations = 519 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1722 | 8.1722 | 8.1722 | 0.0 | 75.77 Neigh | 0.97576 | 0.97576 | 0.97576 | 0.0 | 9.05 Comm | 0.44968 | 0.44968 | 0.44968 | 0.0 | 4.17 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.0058711 | 0.0058711 | 0.0058711 | 0.0 | 0.05 Other | | 1.182 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 952 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 : 26547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26547 -527.18217 -527.18217 -2584435.4 -103645.88 -1939351.1 -5710309.3 -527.18217 0 26600 -527.3043 -527.3043 -13742.136 -17091.835 4600.2737 -28734.845 -527.3043 0 26700 -527.30438 -527.30438 -12185.081 -3702.2078 -7519.7975 -25333.238 -527.30438 0 26800 -527.30439 -527.30439 -15229.246 -5098.2448 -8527.1008 -32062.393 -527.30439 0 26900 -527.3044 -527.3044 -14428.609 -2064.0812 -10922.715 -30299.029 -527.3044 0 27000 -527.30444 -527.30444 -20954.973 -8246.206 -9887.0893 -44731.625 -527.30444 0 27019 -527.30445 -527.30445 -15333.94 -8395.2541 -5292.6368 -32313.928 -527.30445 0 Loop time of 8.9321 on 1 procs for 472 steps with 116 atoms 41.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.182167223 -527.304444838 -527.304445126 Force two-norm initial, final = 5026.59 27.1159 Force max component initial, final = 4529.11 25.6291 Final line search alpha, max atom move = 3.03798e-08 7.78604e-07 Iterations, force evaluations = 472 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9829 | 6.9829 | 6.9829 | 0.0 | 78.18 Neigh | 0.52336 | 0.52336 | 0.52336 | 0.0 | 5.86 Comm | 0.35727 | 0.35727 | 0.35727 | 0.0 | 4.00 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.00 Modify | 0.033528 | 0.033528 | 0.033528 | 0.0 | 0.38 Other | | 1.035 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 629 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 : 27019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27019 -526.2386 -526.2386 -112603.71 -12785.109 -80342.186 -244683.83 -526.2386 0 27100 -526.24815 -526.24815 -138190.56 162968.1 -274747.02 -302792.74 -526.24815 0 27200 -526.24876 -526.24876 -10586.3 2221.8696 -13102.085 -20878.683 -526.24876 0 27237 -526.24877 -526.24877 -14095.174 -7541.0289 -6104.2539 -28640.241 -526.24877 0 Loop time of 4.9724 on 1 procs for 218 steps with 116 atoms 36.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.23860013 -526.248773039 -526.248773039 Force two-norm initial, final = 210.211 24.3215 Force max component initial, final = 194.062 22.714 Final line search alpha, max atom move = 5.37424e-08 1.2207e-06 Iterations, force evaluations = 218 4513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8467 | 3.8467 | 3.8467 | 0.0 | 77.36 Neigh | 0.44087 | 0.44087 | 0.44087 | 0.0 | 8.87 Comm | 0.18987 | 0.18987 | 0.18987 | 0.0 | 3.82 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.0027108 | 0.0027108 | 0.0027108 | 0.0 | 0.05 Other | | 0.4922 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 362 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 : 27237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27237 -522.77514 -522.77514 2798470.6 6202386.9 2374532.4 -181507.43 -522.77514 0 27300 -526.96706 -526.96706 -4791319.4 1248436.7 -4761486.8 -10860908 -526.96706 0 27400 -527.81037 -527.81037 -358814.24 455385.26 -217268.97 -1314559 -527.81037 0 27500 -529.11181 -529.11181 -1186961.1 2150490.3 -257805.46 -5453568 -529.11181 0 27600 -529.24573 -529.24573 -554196.89 -1423570.6 -424344.51 185324.49 -529.24573 0 27700 -529.26689 -529.26689 4057.503 38516.676 6188.1145 -32532.282 -529.26689 0 27794 -529.26886 -529.26886 128384.01 234352.08 84083.853 66716.099 -529.26886 0 Loop time of 9.44733 on 1 procs for 557 steps with 116 atoms 42.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.775144567 -529.268817913 -529.268861382 Force two-norm initial, final = 5511.32 212.047 Force max component initial, final = 4918.77 186.336 Final line search alpha, max atom move = 2.77835e-08 5.17708e-06 Iterations, force evaluations = 557 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3111 | 7.3111 | 7.3111 | 0.0 | 77.39 Neigh | 0.78672 | 0.78672 | 0.78672 | 0.0 | 8.33 Comm | 0.37211 | 0.37211 | 0.37211 | 0.0 | 3.94 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.061502 | 0.061502 | 0.061502 | 0.0 | 0.65 Other | | 0.9158 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 758 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 : 27794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27794 -525.75251 -525.75251 16237.496 -2282.0937 -11338.028 62332.609 -525.75251 0 27800 -525.75258 -525.75258 -242439.62 -132523.25 -87156.17 -507639.45 -525.75258 0 27900 -525.75656 -525.75656 -10778.327 -42229.667 7876.7032 2017.9825 -525.75656 0 28000 -525.75806 -525.75806 -60931.825 6461.6384 -80450.819 -108806.3 -525.75806 0 28100 -525.75863 -525.75863 -22937.447 -27649.935 -15973.679 -25188.726 -525.75863 0 28200 -525.75942 -525.75942 -57437.502 12481.276 -83409.092 -101384.69 -525.75942 0 28300 -525.75996 -525.75996 -9311.0003 -14571.311 -17931.179 4569.4889 -525.75996 0 28317 -525.76004 -525.76004 -22036.29 -20600.983 -22018.702 -23489.186 -525.76004 0 Loop time of 9.22025 on 1 procs for 523 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.752514417 -525.760039497 -525.760039499 Force two-norm initial, final = 53.1551 30.9529 Force max component initial, final = 49.7517 18.7389 Final line search alpha, max atom move = 6.48524e-08 1.21526e-06 Iterations, force evaluations = 523 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.365 | 7.365 | 7.365 | 0.0 | 79.88 Neigh | 0.41227 | 0.41227 | 0.41227 | 0.0 | 4.47 Comm | 0.34535 | 0.34535 | 0.34535 | 0.0 | 3.75 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.006283 | 0.006283 | 0.006283 | 0.0 | 0.07 Other | | 1.091 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 461 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 : 28317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28317 -525.52829 -525.52829 -21579.84 -21131.162 -21934.51 -21673.847 -525.52829 0 28400 -525.52876 -525.52876 -69276.761 -39711.841 -41237.128 -126881.31 -525.52876 0 28500 -525.52913 -525.52913 906.81028 -12579.619 -12416.129 27716.179 -525.52913 0 28600 -525.5296 -525.5296 -68372.898 -39258.853 -40804.373 -125055.47 -525.5296 0 28700 -525.52992 -525.52992 -36554.422 -26940.072 -27724.022 -54999.171 -525.52992 0 28800 -525.53044 -525.53044 -142943.44 -67843.507 -71416.29 -289570.51 -525.53044 0 28804 -525.53046 -525.53046 -22546.379 -21475.394 -21928.218 -24235.525 -525.53046 0 Loop time of 10.6425 on 1 procs for 487 steps with 116 atoms 35.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.528294553 -525.530459199 -525.5304592 Force two-norm initial, final = 30.348 31.4562 Force max component initial, final = 17.4998 19.3328 Final line search alpha, max atom move = 6.30656e-08 1.21924e-06 Iterations, force evaluations = 487 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6512 | 8.6512 | 8.6512 | 0.0 | 81.29 Neigh | 0.7699 | 0.7699 | 0.7699 | 0.0 | 7.23 Comm | 0.37784 | 0.37784 | 0.37784 | 0.0 | 3.55 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.037639 | 0.037639 | 0.037639 | 0.0 | 0.35 Other | | 0.8058 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 645 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 : 28804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28804 -519.14234 -519.14234 -28181363 -3282706.7 -21524544 -59736838 -519.14234 0 28900 -527.40176 -527.40176 -51808.565 -28291.179 -36756.238 -90378.278 -527.40176 0 29000 -527.4025 -527.4025 -98069.164 -56775.533 -47209.155 -190222.8 -527.4025 0 29100 -527.40469 -527.40469 -586150.91 -431989.1 -51868.902 -1274594.7 -527.40469 0 29200 -527.40591 -527.40591 -58024.206 -43730.672 -27119.824 -103222.12 -527.40591 0 29300 -527.40764 -527.40764 -61992.231 -86821.82 15988.642 -115143.52 -527.40764 0 29324 -527.40809 -527.40809 -60716.558 21114.26 -98193.195 -105070.74 -527.40809 0 Loop time of 7.69084 on 1 procs for 520 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -519.142340039 -527.408090659 -527.408090669 Force two-norm initial, final = 52154.8 117.302 Force max component initial, final = 47653.4 83.7712 Final line search alpha, max atom move = 2.90976e-08 2.43754e-06 Iterations, force evaluations = 520 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0975 | 6.0975 | 6.0975 | 0.0 | 79.28 Neigh | 0.43396 | 0.43396 | 0.43396 | 0.0 | 5.64 Comm | 0.36578 | 0.36578 | 0.36578 | 0.0 | 4.76 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.0049107 | 0.0049107 | 0.0049107 | 0.0 | 0.06 Other | | 0.7886 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 486 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 : 29324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29324 -525.09931 -525.09931 -12906.799 26443.797 -61821.14 -3343.0536 -525.09931 0 29400 -525.09967 -525.09967 -18389.679 -38200.423 -1475.5808 -15493.033 -525.09967 0 29500 -525.10056 -525.10056 -22771.644 -28185.79 -14795.525 -25333.617 -525.10056 0 29600 -525.10806 -525.10806 -21864.856 -14075.575 -26602.882 -24916.112 -525.10806 0 29700 -525.1084 -525.1084 -51210.105 -32130.544 -31802.853 -89696.918 -525.1084 0 29800 -525.10865 -525.10865 -104213.75 -51913.166 -54117.688 -206610.4 -525.10865 0 29830 -525.10873 -525.10873 -51883.058 -31860.545 -32535.166 -91253.462 -525.10873 0 Loop time of 8.06767 on 1 procs for 506 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.099310485 -525.108730697 -525.108730697 Force two-norm initial, final = 53.9144 103.141 Force max component initial, final = 49.289 72.707 Final line search alpha, max atom move = 3.35787e-08 2.44141e-06 Iterations, force evaluations = 506 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3819 | 6.3819 | 6.3819 | 0.0 | 79.10 Neigh | 0.63302 | 0.63302 | 0.63302 | 0.0 | 7.85 Comm | 0.29112 | 0.29112 | 0.29112 | 0.0 | 3.61 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.018136 | 0.018136 | 0.018136 | 0.0 | 0.22 Other | | 0.7434 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 588 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 : 29830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29830 -524.92404 -524.92404 -51337.246 -32079.002 -32296.52 -89636.215 -524.92404 0 29900 -524.92438 -524.92438 -42657.451 -29077.498 -28314.897 -70579.957 -524.92438 0 30000 -524.92666 -524.92666 -91321.607 -46781.835 -48820.495 -178362.49 -524.92666 0 30100 -524.92687 -524.92687 3297.6506 -10318.074 -10011.957 30222.983 -524.92687 0 30200 -524.92727 -524.92727 37092.752 2259.6168 4390.1979 104628.44 -524.92727 0 30300 -524.92777 -524.92777 -21770.334 -19860.118 -20203.854 -25247.03 -524.92777 0 30314 -524.9278 -524.9278 -60051.925 -34589.903 -35896.661 -109669.21 -524.9278 0 Loop time of 9.15419 on 1 procs for 484 steps with 116 atoms 37.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.924044307 -524.927797495 -524.927797495 Force two-norm initial, final = 102.254 110.147 Force max component initial, final = 71.4253 87.3648 Final line search alpha, max atom move = 2.79449e-08 2.4414e-06 Iterations, force evaluations = 484 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4206 | 7.4206 | 7.4206 | 0.0 | 81.06 Neigh | 0.43027 | 0.43027 | 0.43027 | 0.0 | 4.70 Comm | 0.28629 | 0.28629 | 0.28629 | 0.0 | 3.13 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.0049493 | 0.0049493 | 0.0049493 | 0.0 | 0.05 Other | | 1.012 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 465 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 : 30314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30314 -524.78115 -524.78115 -59520.915 -34566.021 -35687.091 -108309.63 -524.78115 0 30400 -525.66868 -525.66868 -13664.033 -7121.6166 -3358.7272 -30511.755 -525.66868 0 30449 -525.6687 -525.6687 -10359.397 -6742.6022 2455.0343 -26790.624 -525.6687 0 Loop time of 2.64427 on 1 procs for 135 steps with 116 atoms 35.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.78115154 -525.668700569 -525.668700569 Force two-norm initial, final = 109.261 24.2037 Force max component initial, final = 86.2851 21.3271 Final line search alpha, max atom move = 5.72373e-08 1.2207e-06 Iterations, force evaluations = 135 2718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0019 | 2.0019 | 2.0019 | 0.0 | 75.71 Neigh | 0.19713 | 0.19713 | 0.19713 | 0.0 | 7.45 Comm | 0.14672 | 0.14672 | 0.14672 | 0.0 | 5.55 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.0012822 | 0.0012822 | 0.0012822 | 0.0 | 0.05 Other | | 0.2972 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 193 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30449 -524.69116 -524.69116 -24666.331 -17192.644 -23099.99 -33706.36 -524.69116 0 30500 -524.69144 -524.69144 -82761.339 -40243.574 -46132.256 -161908.19 -524.69144 0 30600 -524.69296 -524.69296 -19706.192 -17753.076 -18175.08 -23190.421 -524.69296 0 30700 -524.69313 -524.69313 -19996.114 -17888.234 -18227.877 -23872.231 -524.69313 0 30800 -524.6972 -524.6972 31578.889 2778.2726 3051.3261 88907.067 -524.6972 0 30856 -524.69786 -524.69786 -19905.458 -17348.703 -17540.106 -24827.564 -524.69786 0 Loop time of 7.53965 on 1 procs for 407 steps with 116 atoms 38.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.691163454 -524.69785846 -524.69785846 Force two-norm initial, final = 36.0872 30.5338 Force max component initial, final = 26.8354 19.756 Final line search alpha, max atom move = 6.17889e-08 1.2207e-06 Iterations, force evaluations = 407 8190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8743 | 5.8743 | 5.8743 | 0.0 | 77.91 Neigh | 0.59055 | 0.59055 | 0.59055 | 0.0 | 7.83 Comm | 0.26592 | 0.26592 | 0.26592 | 0.0 | 3.53 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.027653 | 0.027653 | 0.027653 | 0.0 | 0.37 Other | | 0.7811 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 602 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 : 30856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30856 -526.08862 -526.08862 -9605581.6 -16150254 -7320521.2 -5345969.6 -526.08862 0 30900 -526.55789 -526.55789 -812745.29 223204.02 -1203783.9 -1457656 -526.55789 0 31000 -526.69834 -526.69834 498708.38 116977.48 228371.42 1150776.3 -526.69834 0 31100 -526.80336 -526.80336 -297103.33 -76399.526 -506722.31 -308188.15 -526.80336 0 31200 -526.81383 -526.81383 -2118595.3 -1187945.2 -919189.46 -4248651.2 -526.81383 0 31300 -526.82037 -526.82037 -63269.521 -72211.38 -20267.08 -97330.104 -526.82037 0 31387 -526.82252 -526.82252 -68170.678 -51471.391 -28050.286 -124990.36 -526.82252 0 Loop time of 9.6325 on 1 procs for 531 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.088623085 -526.822517496 -526.822517496 Force two-norm initial, final = 14881.7 117.897 Force max component initial, final = 12852.2 99.4434 Final line search alpha, max atom move = 2.45507e-08 2.44141e-06 Iterations, force evaluations = 531 9957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4778 | 7.4778 | 7.4778 | 0.0 | 77.63 Neigh | 0.74017 | 0.74017 | 0.74017 | 0.0 | 7.68 Comm | 0.36733 | 0.36733 | 0.36733 | 0.0 | 3.81 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.00 Modify | 0.028051 | 0.028051 | 0.028051 | 0.0 | 0.29 Other | | 1.019 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 654 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 : 31387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31387 -524.64651 -524.64651 -145935.88 -202657.13 -66596.075 -168554.44 -524.64651 0 31400 -524.64861 -524.64861 -738253.66 -211682.79 -505180.87 -1497897.3 -524.64861 0 31500 -524.6556 -524.6556 -17098.37 -6017.6304 -46750.949 1473.4695 -524.6556 0 31600 -524.65624 -524.65624 -64167.942 -72977.353 393.42847 -119919.9 -524.65624 0 31700 -524.65655 -524.65655 -40916.555 -21710.721 -22895.289 -78143.655 -524.65655 0 31800 -525.74767 -525.74767 -21558.372 -19783.865 -234.62769 -44656.623 -525.74767 0 31898 -525.7477 -525.7477 -16059.132 -6714.1999 -7508.6995 -33954.496 -525.7477 0 Loop time of 9.07581 on 1 procs for 511 steps with 116 atoms 42.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.646508268 -525.747702791 -525.747702792 Force two-norm initial, final = 218.339 28.9015 Force max component initial, final = 161.242 26.801 Final line search alpha, max atom move = 4.55327e-08 1.22032e-06 Iterations, force evaluations = 511 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.517 | 7.517 | 7.517 | 0.0 | 82.82 Neigh | 0.33401 | 0.33401 | 0.33401 | 0.0 | 3.68 Comm | 0.28184 | 0.28184 | 0.28184 | 0.0 | 3.11 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.005827 | 0.005827 | 0.005827 | 0.0 | 0.06 Other | | 0.9371 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 509 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 : 31898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31898 -524.74399 -524.74399 -11275.022 -3748.9796 1485.892 -31561.98 -524.74399 0 31900 -524.74399 -524.74399 -10529.555 -3460.2392 1784.2021 -29912.628 -524.74399 0 32000 -524.76406 -524.76406 -50070.402 -26267.23 -24138.892 -99805.085 -524.76406 0 32100 -524.76573 -524.76573 10734.881 -853.10182 -796.99378 33854.738 -524.76573 0 32200 -524.76597 -524.76597 -38593.417 -19921.14 -20696.076 -75163.035 -524.76597 0 32300 -524.76701 -524.76701 -17274.309 -11472.751 -11880.333 -28469.841 -524.76701 0 32314 -524.76702 -524.76702 -17712.02 -11659.609 -12036.792 -29439.66 -524.76702 0 Loop time of 7.26955 on 1 procs for 416 steps with 116 atoms 40.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.743991258 -524.76702095 -524.76702095 Force two-norm initial, final = 26.2196 29.487 Force max component initial, final = 24.9414 23.3872 Final line search alpha, max atom move = 5.21951e-08 1.2207e-06 Iterations, force evaluations = 416 8571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5651 | 5.5651 | 5.5651 | 0.0 | 76.55 Neigh | 0.36971 | 0.36971 | 0.36971 | 0.0 | 5.09 Comm | 0.31654 | 0.31654 | 0.31654 | 0.0 | 4.35 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.013871 | 0.013871 | 0.013871 | 0.0 | 0.19 Other | | 1.004 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 439 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 : 32314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32314 -524.57643 -524.57643 421378.62 304260.12 749563.23 210312.52 -524.57643 0 32400 -526.95056 -526.95056 -145051.14 63805.152 -182421.9 -316536.66 -526.95056 0 32500 -526.95501 -526.95501 -23875.176 -10733.8 -42325.534 -18566.195 -526.95501 0 32600 -526.95502 -526.95502 -3729.5426 -2054.6651 -2294.6149 -6839.3479 -526.95502 0 32700 -526.95526 -526.95526 -43097.033 -17272.142 -13238.136 -98780.82 -526.95526 0 32800 -526.95529 -526.95529 -13719.37 -5858.8343 -4429.0505 -30870.225 -526.95529 0 32810 -526.95529 -526.95529 -19662.972 -9205.8438 -17335.909 -32447.163 -526.95529 0 Loop time of 8.54843 on 1 procs for 496 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.576429581 -526.955286473 -526.955286826 Force two-norm initial, final = 682.67 31.366 Force max component initial, final = 594.809 25.7753 Final line search alpha, max atom move = 3.01542e-08 7.77234e-07 Iterations, force evaluations = 496 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6996 | 6.6996 | 6.6996 | 0.0 | 78.37 Neigh | 0.68744 | 0.68744 | 0.68744 | 0.0 | 8.04 Comm | 0.30094 | 0.30094 | 0.30094 | 0.0 | 3.52 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.0056024 | 0.0056024 | 0.0056024 | 0.0 | 0.07 Other | | 0.8547 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 706 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 : 32810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32810 -524.996 -524.996 -21301.442 -9977.415 -19698.944 -34227.969 -524.996 0 32900 -524.99628 -524.99628 -35189.806 -19452.168 -21132.038 -64985.213 -524.99628 0 33000 -524.99672 -524.99672 -79102.656 -46846.773 -28382.673 -162078.52 -524.99672 0 33100 -525.00965 -525.00965 -13487.177 -15115.068 -2688.2887 -22658.173 -525.00965 0 33172 -525.0097 -525.0097 -13961.19 -12746.818 -5407.5478 -23729.203 -525.0097 0 Loop time of 6.54725 on 1 procs for 362 steps with 116 atoms 37.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.99599868 -525.009703406 -525.009703406 Force two-norm initial, final = 33.0504 26.429 Force max component initial, final = 27.1854 18.8123 Final line search alpha, max atom move = 6.48887e-08 1.2207e-06 Iterations, force evaluations = 362 7236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2678 | 5.2678 | 5.2678 | 0.0 | 80.46 Neigh | 0.28511 | 0.28511 | 0.28511 | 0.0 | 4.35 Comm | 0.16544 | 0.16544 | 0.16544 | 0.0 | 2.53 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Modify | 0.0090518 | 0.0090518 | 0.0090518 | 0.0 | 0.14 Other | | 0.8198 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 348 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 : 33172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33172 -521.19662 -521.19662 11112306 8732534.9 -1813.9664 24606196 -521.19662 0 33200 -521.93413 -521.93413 -34749.59 -7347.4025 -26789.511 -70111.856 -521.93413 0 33300 -521.93416 -521.93416 1671.6528 9928.361 -15216.456 10303.054 -521.93416 0 33399 -521.94341 -521.94341 -13090.859 -7327.5261 -4118.3032 -27826.747 -521.94341 0 Loop time of 3.46152 on 1 procs for 227 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.196624483 -521.943411571 -521.943411571 Force two-norm initial, final = 21746.2 23.5807 Force max component initial, final = 19512.4 22.0283 Final line search alpha, max atom move = 5.54151e-08 1.2207e-06 Iterations, force evaluations = 227 4564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8361 | 2.8361 | 2.8361 | 0.0 | 81.93 Neigh | 0.21382 | 0.21382 | 0.21382 | 0.0 | 6.18 Comm | 0.1354 | 0.1354 | 0.1354 | 0.0 | 3.91 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.0022566 | 0.0022566 | 0.0022566 | 0.0 | 0.07 Other | | 0.2739 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3471 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 258 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 : 33399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33399 -525.40382 -525.40382 -12164.488 -5801.892 -4528.228 -26163.343 -525.40382 0 33400 -525.40382 -525.40382 -3802.8414 -2589.2648 -1137.8217 -7681.4377 -525.40382 0 33500 -525.40383 -525.40383 -15601.366 -4457.4192 -8583.8357 -33762.843 -525.40383 0 33600 -525.40385 -525.40385 2722.8819 674.69728 756.16237 6737.7861 -525.40385 0 33700 -525.40385 -525.40385 2723.5482 675.4883 756.96019 6738.196 -525.40385 0 33800 -525.40386 -525.40386 2723.8607 676.14362 757.61349 6737.8251 -525.40386 0 33844 -525.40386 -525.40386 -1027.9888 -757.68978 -770.83824 -1555.4383 -525.40386 0 Loop time of 7.50914 on 1 procs for 445 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.403818152 -525.403861891 -525.403861902 Force two-norm initial, final = 22.0445 4.44032 Force max component initial, final = 20.7162 1.57641 Final line search alpha, max atom move = 1.62769e-07 2.56592e-07 Iterations, force evaluations = 445 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8335 | 5.8335 | 5.8335 | 0.0 | 77.69 Neigh | 0.55762 | 0.55762 | 0.55762 | 0.0 | 7.43 Comm | 0.39885 | 0.39885 | 0.39885 | 0.0 | 5.31 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.017675 | 0.017675 | 0.017675 | 0.0 | 0.24 Other | | 0.7013 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 810 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 : 33844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33844 -525.62757 -525.62757 -1533.9109 -227.67716 -967.09963 -3406.956 -525.62757 0 33900 -525.6276 -525.6276 -3670.4636 -2206.758 -673.40191 -8131.2309 -525.6276 0 34000 -525.62762 -525.62762 -8304.9277 10274.388 -16812.155 -18377.016 -525.62762 0 34099 -525.62763 -525.62763 -15065.715 -4025.8722 -7850.8445 -33320.428 -525.62763 0 Loop time of 4.23271 on 1 procs for 255 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.627567643 -525.627634341 -525.627634341 Force two-norm initial, final = 4.64521 27.7647 Force max component initial, final = 2.69762 26.383 Final line search alpha, max atom move = 4.62685e-08 1.2207e-06 Iterations, force evaluations = 255 5578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3082 | 3.3082 | 3.3082 | 0.0 | 78.16 Neigh | 0.31001 | 0.31001 | 0.31001 | 0.0 | 7.32 Comm | 0.19935 | 0.19935 | 0.19935 | 0.0 | 4.71 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.002805 | 0.002805 | 0.002805 | 0.0 | 0.07 Other | | 0.4123 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 374 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 : 34099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34099 -525.18101 -525.18101 21786616 37015398 16481669 11862783 -525.18101 0 34100 -526.02161 -526.02161 -12776868 11816944 547036.38 -50694583 -526.02161 0 34200 -527.6115 -527.6115 -222834.04 -108865.6 -84393.62 -475242.91 -527.6115 0 34300 -527.61415 -527.61415 5081.8701 5486.8153 1632.3948 8126.4002 -527.61415 0 34400 -527.61417 -527.61417 -21963.667 -23205.077 -7598.7147 -35087.208 -527.61417 0 34500 -527.6142 -527.6142 -16046.358 -5154.1804 -9703.9823 -33280.911 -527.6142 0 34548 -527.6142 -527.6142 -10569.42 3992.0092 -6745.0972 -28955.171 -527.6142 0 Loop time of 6.25312 on 1 procs for 449 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.181008684 -527.614202467 -527.614202467 Force two-norm initial, final = 33752.7 24.1677 Force max component initial, final = 29308.7 22.9322 Final line search alpha, max atom move = 5.32309e-08 1.2207e-06 Iterations, force evaluations = 449 8953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8377 | 4.8377 | 4.8377 | 0.0 | 77.36 Neigh | 0.47977 | 0.47977 | 0.47977 | 0.0 | 7.67 Comm | 0.17558 | 0.17558 | 0.17558 | 0.0 | 2.81 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.0044022 | 0.0044022 | 0.0044022 | 0.0 | 0.07 Other | | 0.7555 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 615 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 : 34548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34548 -526.77327 -526.77327 4082083.9 6626073.5 3354114.7 2266063.6 -526.77327 0 34600 -526.96639 -526.96639 -13502.801 -6564.6983 -1686.542 -32257.163 -526.96639 0 34670 -526.9664 -526.9664 -14001.473 -3156.4519 -6219.4613 -32628.505 -526.9664 0 Loop time of 1.84693 on 1 procs for 122 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.773268123 -526.96639818 -526.96639818 Force two-norm initial, final = 6271.31 26.6944 Force max component initial, final = 5247.57 25.8431 Final line search alpha, max atom move = 4.72344e-08 1.22068e-06 Iterations, force evaluations = 122 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4499 | 1.4499 | 1.4499 | 0.0 | 78.50 Neigh | 0.079872 | 0.079872 | 0.079872 | 0.0 | 4.32 Comm | 0.070147 | 0.070147 | 0.070147 | 0.0 | 3.80 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.0012865 | 0.0012865 | 0.0012865 | 0.0 | 0.07 Other | | 0.2457 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 146 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 : 34670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34670 -526.30923 -526.30923 -15190.478 -3832.472 -6660.5006 -35078.462 -526.30923 0 34700 -526.30924 -526.30924 -21500.059 -7612.2092 -7865.8246 -49022.145 -526.30924 0 34738 -526.30927 -526.30927 -10714.265 6436.3865 -13400.31 -25178.87 -526.30927 0 Loop time of 1.12953 on 1 procs for 68 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.309233578 -526.309268377 -526.309268377 Force two-norm initial, final = 28.6506 23.2458 Force max component initial, final = 27.7831 19.9424 Final line search alpha, max atom move = 6.12113e-08 1.2207e-06 Iterations, force evaluations = 68 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88748 | 0.88748 | 0.88748 | 0.0 | 78.57 Neigh | 0.071206 | 0.071206 | 0.071206 | 0.0 | 6.30 Comm | 0.058403 | 0.058403 | 0.058403 | 0.0 | 5.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.07 Other | | 0.1117 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 112 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34738 -526.50914 -526.50914 -11441.188 6453.3349 -13395.027 -27381.871 -526.50914 0 34800 -526.50915 -526.50915 7369.9876 -1963.3703 9877.0924 14196.241 -526.50915 0 34900 -526.50916 -526.50916 -2444.0312 -2279.8888 2438.6031 -7490.808 -526.50916 0 34929 -526.50916 -526.50916 -13461.737 -1591.1023 -6954.0013 -31840.107 -526.50916 0 Loop time of 3.1334 on 1 procs for 191 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.509136313 -526.509162912 -526.509162912 Force two-norm initial, final = 24.7351 25.9494 Force max component initial, final = 21.6872 25.2183 Final line search alpha, max atom move = 4.84054e-08 1.2207e-06 Iterations, force evaluations = 191 4124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3664 | 2.3664 | 2.3664 | 0.0 | 75.52 Neigh | 0.26103 | 0.26103 | 0.26103 | 0.0 | 8.33 Comm | 0.11323 | 0.11323 | 0.11323 | 0.0 | 3.61 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.0023999 | 0.0023999 | 0.0023999 | 0.0 | 0.08 Other | | 0.3903 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 308 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34929 -526.68503 -526.68503 -14294.236 -1938.7148 -7000.4761 -33943.517 -526.68503 0 34957 -526.68503 -526.68503 -11311.767 -11073.065 4488.7663 -27351.001 -526.68503 0 Loop time of 0.527171 on 1 procs for 28 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.685027034 -526.685028452 -526.685028452 Force two-norm initial, final = 27.5811 23.6716 Force max component initial, final = 26.8842 21.6628 Final line search alpha, max atom move = 5.63503e-08 1.2207e-06 Iterations, force evaluations = 28 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4221 | 0.4221 | 0.4221 | 0.0 | 80.07 Neigh | 0.045644 | 0.045644 | 0.045644 | 0.0 | 8.66 Comm | 0.014348 | 0.014348 | 0.014348 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.07 Other | | 0.04469 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 52 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 : 34957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34957 -524.78918 -524.78918 9869724.9 8074275 7660.4636 21527239 -524.78918 0 35000 -526.72421 -526.72421 -219078.96 -193776.5 20244.607 -483705 -526.72421 0 35100 -526.72486 -526.72486 4135.665 -621.20768 6095.5348 6932.6679 -526.72486 0 35200 -526.72503 -526.72503 -60269.993 -21742.602 -23863.779 -135203.6 -526.72503 0 35208 -526.72504 -526.72504 -14401.697 1798.4901 -10759.136 -34244.444 -526.72504 0 Loop time of 4.2342 on 1 procs for 251 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.789184053 -526.725035681 -526.725035681 Force two-norm initial, final = 20347.7 29.7791 Force max component initial, final = 17050.2 27.1239 Final line search alpha, max atom move = 4.50047e-08 1.2207e-06 Iterations, force evaluations = 251 5128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2795 | 3.2795 | 3.2795 | 0.0 | 77.45 Neigh | 0.30565 | 0.30565 | 0.30565 | 0.0 | 7.22 Comm | 0.21223 | 0.21223 | 0.21223 | 0.0 | 5.01 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.027295 | 0.027295 | 0.027295 | 0.0 | 0.64 Other | | 0.4094 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 364 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 : 35208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35208 -526.94779 -526.94779 -28511.579 -9743.617 -10397.185 -65393.933 -526.94779 0 35216 -526.94779 -526.94779 -13115.732 -3855.9649 -4122.1471 -31369.085 -526.94779 0 Loop time of 0.182017 on 1 procs for 8 steps with 116 atoms 37.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.947786569 -526.947787213 -526.947787213 Force two-norm initial, final = 53.5326 25.2783 Force max component initial, final = 51.7966 24.8465 Final line search alpha, max atom move = 4.91297e-08 1.2207e-06 Iterations, force evaluations = 8 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16631 | 0.16631 | 0.16631 | 0.0 | 91.37 Neigh | 0.0057428 | 0.0057428 | 0.0057428 | 0.0 | 3.16 Comm | 0.002769 | 0.002769 | 0.002769 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.06 Other | | 0.007085 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 16 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 : 35216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35216 -527.02697 -527.02697 -13496.473 -4337.4784 -3886.2357 -32265.703 -527.02697 0 35300 -527.02713 -527.02713 -11767.771 -9507.8572 2619.1331 -28414.59 -527.02713 0 Loop time of 1.52741 on 1 procs for 84 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.026972748 -527.027128398 -527.027128398 Force two-norm initial, final = 26.0053 23.8462 Force max component initial, final = 25.5567 22.5066 Final line search alpha, max atom move = 5.42375e-08 1.2207e-06 Iterations, force evaluations = 84 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2096 | 1.2096 | 1.2096 | 0.0 | 79.20 Neigh | 0.10117 | 0.10117 | 0.10117 | 0.0 | 6.62 Comm | 0.027068 | 0.027068 | 0.027068 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.07 Other | | 0.1885 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 138 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35300 -527.07002 -527.07002 -11974.856 -9980.4614 2951.2031 -28895.31 -527.07002 0 35400 -527.07006 -527.07006 -12193.405 -16389.285 9180.1511 -29371.08 -527.07006 0 35500 -527.07008 -527.07008 -12968.779 -4232.8014 -3591.0472 -31082.489 -527.07008 0 35600 -527.07011 -527.07011 -12980.093 -3916.0904 -3922.4567 -31101.732 -527.07011 0 35700 -527.07034 -527.07034 -10762.957 -18903.915 12771.821 -26156.777 -527.07034 0 35773 -527.07037 -527.07037 -12979.648 -2979.7497 -4907.0479 -31052.148 -527.07037 0 Loop time of 8.18052 on 1 procs for 473 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.070023849 -527.070371645 -527.070371645 Force two-norm initial, final = 24.3516 25.0446 Force max component initial, final = 22.8872 24.5961 Final line search alpha, max atom move = 4.96299e-08 1.2207e-06 Iterations, force evaluations = 473 10020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.188 | 6.188 | 6.188 | 0.0 | 75.64 Neigh | 0.74669 | 0.74669 | 0.74669 | 0.0 | 9.13 Comm | 0.35831 | 0.35831 | 0.35831 | 0.0 | 4.38 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.0054693 | 0.0054693 | 0.0054693 | 0.0 | 0.07 Other | | 0.882 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 762 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 : 35773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35773 -527.07961 -527.07961 -13029.234 -3423.8628 -4504.7518 -31159.087 -527.07961 0 35800 -527.07966 -527.07966 -13121.788 -4512.5825 -3497.3574 -31355.424 -527.07966 0 35900 -527.07971 -527.07971 -1382.8405 592.13916 662.75527 -5403.4158 -527.07971 0 36000 -527.07972 -527.07972 -30987.746 -10686.383 -11449.329 -70827.525 -527.07972 0 36100 -527.07973 -527.07973 -31744.343 -10962.713 -11772.803 -72497.513 -527.07973 0 36200 -527.07974 -527.07974 -21528.19 -7058.4455 -7607.9 -49918.224 -527.07974 0 36236 -527.07975 -527.07975 -47260.506 -16899.276 -18097.865 -106784.38 -527.07975 0 Loop time of 8.74214 on 1 procs for 463 steps with 116 atoms 43.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.079611312 -527.079747862 -527.079747862 Force two-norm initial, final = 25.1163 88.1246 Force max component initial, final = 24.6804 84.5821 Final line search alpha, max atom move = 3.77407e-09 3.19219e-07 Iterations, force evaluations = 463 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7217 | 6.7217 | 6.7217 | 0.0 | 76.89 Neigh | 0.82167 | 0.82167 | 0.82167 | 0.0 | 9.40 Comm | 0.28553 | 0.28553 | 0.28553 | 0.0 | 3.27 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.00 Modify | 0.0056891 | 0.0056891 | 0.0056891 | 0.0 | 0.07 Other | | 0.9074 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 850 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 : 36236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36236 -527.06455 -527.06455 -47184.735 -16875.043 -18065.969 -106613.19 -527.06455 0 36245 -527.06455 -527.06455 -13029.467 -3814.599 -4142.6486 -31131.154 -527.06455 0 Loop time of 0.16258 on 1 procs for 9 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.064548685 -527.064550727 -527.064550727 Force two-norm initial, final = 87.9866 25.0945 Force max component initial, final = 84.4459 24.6583 Final line search alpha, max atom move = 4.95048e-08 1.2207e-06 Iterations, force evaluations = 9 189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11857 | 0.11857 | 0.11857 | 0.0 | 72.93 Neigh | 0.020214 | 0.020214 | 0.020214 | 0.0 | 12.43 Comm | 0.0030832 | 0.0030832 | 0.0030832 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.07 Other | | 0.02059 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 18 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 : 36245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36245 -527.04272 -527.04272 -12925.683 -4179.9065 -3708.7695 -30888.373 -527.04272 0 36300 -527.04277 -527.04277 -13930.209 -5179.0151 -3512.2082 -33099.405 -527.04277 0 36400 -527.04279 -527.04279 8878.1106 -397.40855 9721.0778 17310.663 -527.04279 0 36500 -527.0428 -527.0428 -7665.3886 -10046.334 6297.5368 -19247.369 -527.0428 0 36600 -527.0428 -527.0428 -7484.5232 -9971.4788 6365.5724 -18847.663 -527.0428 0 36700 -527.04285 -527.04285 -13074.155 -3843.9879 -4185.3276 -31193.151 -527.04285 0 36713 -527.04285 -527.04285 -11875.113 -3411.9656 -3670.9259 -28542.448 -527.04285 0 Loop time of 8.36542 on 1 procs for 468 steps with 116 atoms 43.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.042718043 -527.042851478 -527.042851524 Force two-norm initial, final = 24.8979 24.3549 Force max component initial, final = 24.466 22.608 Final line search alpha, max atom move = 4.80361e-08 1.086e-06 Iterations, force evaluations = 468 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.441 | 6.441 | 6.441 | 0.0 | 77.00 Neigh | 0.74037 | 0.74037 | 0.74037 | 0.0 | 8.85 Comm | 0.31728 | 0.31728 | 0.31728 | 0.0 | 3.79 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.0053005 | 0.0053005 | 0.0053005 | 0.0 | 0.06 Other | | 0.8613 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 789 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 : 36713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36713 -527.00127 -527.00127 -11614.887 -3611.7154 -3207.8188 -28025.125 -527.00127 0 36737 -527.00127 -527.00127 -13054.307 -3898.6084 -4058.1991 -31206.114 -527.00127 0 Loop time of 0.462508 on 1 procs for 24 steps with 116 atoms 40.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.00126777 -527.001268731 -527.001268731 Force two-norm initial, final = 23.9488 25.1795 Force max component initial, final = 22.1981 24.7177 Final line search alpha, max atom move = 4.93858e-08 1.2207e-06 Iterations, force evaluations = 24 513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3617 | 0.3617 | 0.3617 | 0.0 | 78.20 Neigh | 0.037853 | 0.037853 | 0.037853 | 0.0 | 8.18 Comm | 0.043529 | 0.043529 | 0.043529 | 0.0 | 9.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.05 Other | | 0.01918 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 47 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 : 36737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36737 -526.95003 -526.95003 -12631.202 -3840.2787 -3585.008 -30468.318 -526.95003 0 36800 -526.95005 -526.95005 4215.2781 3147.9044 2732.2767 6765.6533 -526.95005 0 36900 -526.95006 -526.95006 -2292.1082 427.03751 308.55461 -7611.9166 -526.95006 0 37000 -526.95007 -526.95007 -12400.484 -3473.1251 -3779.0199 -29949.306 -526.95007 0 37100 -526.95008 -526.95008 -9777.6854 -2468.0302 -2713.632 -24151.394 -526.95008 0 37186 -526.95008 -526.95008 -13018.921 -3703.5323 -4040.5531 -31312.677 -526.95008 0 Loop time of 7.55591 on 1 procs for 449 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.95002817 -526.950083757 -526.950083757 Force two-norm initial, final = 24.5513 25.2272 Force max component initial, final = 24.1333 24.8022 Final line search alpha, max atom move = 4.92173e-08 1.2207e-06 Iterations, force evaluations = 449 10021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9174 | 5.9174 | 5.9174 | 0.0 | 78.32 Neigh | 0.67595 | 0.67595 | 0.67595 | 0.0 | 8.95 Comm | 0.23127 | 0.23127 | 0.23127 | 0.0 | 3.06 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.005439 | 0.005439 | 0.005439 | 0.0 | 0.07 Other | | 0.7257 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 796 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 : 37186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37186 -519.40356 -519.40356 -1733221.8 -253934.52 -1256283.4 -3689447.5 -519.40356 0 37200 -524.65935 -524.65935 -5754799.3 -2630372.8 -1942521.1 -12691504 -524.65935 0 37300 -526.76131 -526.76131 -13887.939 616.75368 -4793.9731 -37486.597 -526.76131 0 37400 -526.76191 -526.76191 -30478.916 -5748.3034 -12155.926 -73532.519 -526.76191 0 37500 -526.76396 -526.76396 3442.2232 11730.821 -4209.3911 2805.2398 -526.76396 0 37600 -526.76478 -526.76478 -6513.7949 10729.908 -12677.332 -17593.96 -526.76478 0 37700 -526.76519 -526.76519 63286.332 25939.667 28871.329 135048 -526.76519 0 37734 -526.76521 -526.76521 -11252.318 5297.5822 -10560.957 -28493.58 -526.76521 0 Loop time of 7.68405 on 1 procs for 548 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -519.403562141 -526.765212931 -526.765212942 Force two-norm initial, final = 7229.78 24.6542 Force max component initial, final = 3604.01 22.5859 Final line search alpha, max atom move = 1.19258e-07 2.69353e-06 Iterations, force evaluations = 548 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1319 | 6.1319 | 6.1319 | 0.0 | 79.80 Neigh | 0.42337 | 0.42337 | 0.42337 | 0.0 | 5.51 Comm | 0.28566 | 0.28566 | 0.28566 | 0.0 | 3.72 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.013457 | 0.013457 | 0.013457 | 0.0 | 0.18 Other | | 0.8295 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 492 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 : 37734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37734 -525.84183 -525.84183 -14672.454 5030.0595 -12973.038 -36074.384 -525.84183 0 37800 -525.84438 -525.84438 -3181.2926 1016.4266 -813.91049 -9746.394 -525.84438 0 37900 -525.8464 -525.8464 -69526.206 243101.06 -294221.85 -157457.82 -525.8464 0 38000 -525.84816 -525.84816 -17684.344 -5017.0525 -7205.3546 -40830.625 -525.84816 0 38100 -525.85483 -525.85483 -5631.4168 3389.3502 -7207.1726 -13076.428 -525.85483 0 38200 -525.85691 -525.85691 49696.844 73787.894 -33552.01 108854.65 -525.85691 0 38280 -525.85996 -525.85996 -9268.2799 7398.7665 -14101.605 -21102.001 -525.85996 0 Loop time of 7.71141 on 1 procs for 546 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.841833771 -525.859962817 -525.859962847 Force two-norm initial, final = 30.7452 20.9914 Force max component initial, final = 28.6071 16.7533 Final line search alpha, max atom move = 1.32837e-07 2.22546e-06 Iterations, force evaluations = 546 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0566 | 6.0566 | 6.0566 | 0.0 | 78.54 Neigh | 0.42791 | 0.42791 | 0.42791 | 0.0 | 5.55 Comm | 0.33231 | 0.33231 | 0.33231 | 0.0 | 4.31 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.021378 | 0.021378 | 0.021378 | 0.0 | 0.28 Other | | 0.8731 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 527 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 : 38280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38280 -514.28057 -514.28057 27603608 2883605.2 19954149 59973070 -514.28057 0 38300 -517.41849 -517.41849 -8834.9456 11660.328 -2713.2682 -35451.896 -517.41849 0 38400 -522.93768 -522.93768 -43688.033 -25896.979 -15164.554 -90002.566 -522.93768 0 38500 -522.93794 -522.93794 -41576.402 -23049.931 -14188.443 -87490.831 -522.93794 0 38600 -522.9381 -522.9381 -28456.663 -15242.74 -10945.404 -59181.845 -522.9381 0 38700 -522.93815 -522.93815 -24929.025 -13151.584 -10042.404 -51593.087 -522.93815 0 38792 -522.93824 -522.93824 -80961.819 -47123.103 -21111.727 -174650.63 -522.93824 0 Loop time of 7.46861 on 1 procs for 512 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -514.28056629 -522.938228724 -522.938236264 Force two-norm initial, final = 51107.6 149.342 Force max component initial, final = 47562.4 139.446 Final line search alpha, max atom move = 5.31781e-07 7.41545e-05 Iterations, force evaluations = 512 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6901 | 5.6901 | 5.6901 | 0.0 | 76.19 Neigh | 0.68224 | 0.68224 | 0.68224 | 0.0 | 9.13 Comm | 0.30536 | 0.30536 | 0.30536 | 0.0 | 4.09 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.006005 | 0.006005 | 0.006005 | 0.0 | 0.08 Other | | 0.7847 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 838 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 : 38792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38792 -522.74582 -522.74582 -77497.838 -63377.638 -14715.748 -154400.13 -522.74582 0 38800 -522.74585 -522.74585 -56173.308 -50525.33 -10502.466 -107492.13 -522.74585 0 38900 -522.74669 -522.74669 -50452.408 -46876.864 -9431.6821 -95048.679 -522.74669 0 39000 -526.88392 -526.88392 -182824.27 -226099.12 90393.862 -412767.56 -526.88392 0 39100 -527.85103 -527.85103 -593168.73 -288196.73 -197235.41 -1294074 -527.85103 0 39200 -527.86598 -527.86598 -5463.5286 -3028.2055 4200.5497 -17562.93 -527.86598 0 39300 -527.86599 -527.86599 -8236.5386 9822.2865 -10951.277 -23580.626 -527.86599 0 39308 -527.86599 -527.86599 -8230.0234 9824.3975 -10948.228 -23566.24 -527.86599 0 Loop time of 7.71482 on 1 procs for 516 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.745823638 -527.865985306 -527.865985306 Force two-norm initial, final = 136.864 22.0776 Force max component initial, final = 122.933 18.6022 Final line search alpha, max atom move = 6.56211e-08 1.22069e-06 Iterations, force evaluations = 516 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9258 | 5.9258 | 5.9258 | 0.0 | 76.81 Neigh | 0.52898 | 0.52898 | 0.52898 | 0.0 | 6.86 Comm | 0.28229 | 0.28229 | 0.28229 | 0.0 | 3.66 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.0059891 | 0.0059891 | 0.0059891 | 0.0 | 0.08 Other | | 0.9716 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 662 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 : 39308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39308 -526.79872 -526.79872 -5748.6573 7683.2058 -8544.4545 -16384.723 -526.79872 0 39324 -526.79872 -526.79872 -11664.202 -9239.6568 3703.6237 -29456.572 -526.79872 0 Loop time of 0.28647 on 1 procs for 16 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.79871552 -526.798716319 -526.798716319 Force two-norm initial, final = 15.8592 24.7168 Force max component initial, final = 12.9593 23.2984 Final line search alpha, max atom move = 5.23943e-08 1.2207e-06 Iterations, force evaluations = 16 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21443 | 0.21443 | 0.21443 | 0.0 | 74.85 Neigh | 0.012202 | 0.012202 | 0.012202 | 0.0 | 4.26 Comm | 0.018282 | 0.018282 | 0.018282 | 0.0 | 6.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.09 Other | | 0.0413 | | | 14.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 39324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39324 -526.63574 -526.63574 -1255126.8 -71764.826 -900527.16 -2793088.5 -526.63574 0 39400 -526.86184 -526.86184 -832483.21 -638854.11 -13177.598 -1845417.9 -526.86184 0 39500 -526.86624 -526.86624 23226.142 9296.5511 13663.236 46718.641 -526.86624 0 39600 -526.86674 -526.86674 -58517.396 -19396.248 -22775.827 -133380.11 -526.86674 0 39700 -526.8668 -526.8668 4891.7552 96.260495 7634.9928 6944.0123 -526.8668 0 39800 -526.86684 -526.86684 -12999.358 -2964.8845 -3520.2268 -32512.961 -526.86684 0 39821 -526.86684 -526.86684 -13144.77 -3057.1962 -3539.1934 -32837.919 -526.86684 0 Loop time of 7.80757 on 1 procs for 497 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.6357414 -526.866839834 -526.866839851 Force two-norm initial, final = 2437.97 26.9629 Force max component initial, final = 2209.17 25.973 Final line search alpha, max atom move = 4.5184e-08 1.17357e-06 Iterations, force evaluations = 497 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9712 | 5.9712 | 5.9712 | 0.0 | 76.48 Neigh | 0.64289 | 0.64289 | 0.64289 | 0.0 | 8.23 Comm | 0.29909 | 0.29909 | 0.29909 | 0.0 | 3.83 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0058134 | 0.0058134 | 0.0058134 | 0.0 | 0.07 Other | | 0.8884 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 800 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 : 39821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39821 -526.79408 -526.79408 -16936.403 -3345.0911 -6439.9846 -41024.134 -526.79408 0 39900 -526.79409 -526.79409 -2224.2391 1236.9688 595.07232 -8504.7584 -526.79409 0 40000 -526.7941 -526.7941 -9524.5875 -1337.4628 -2606.0141 -24630.285 -526.7941 0 40100 -526.79412 -526.79412 82.334778 1823.0032 1812.077 -3388.0759 -526.79412 0 40192 -526.79413 -526.79413 -12239.129 -2883.9972 -3222.2634 -30611.126 -526.79413 0 Loop time of 6.60008 on 1 procs for 371 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.794081625 -526.794131131 -526.794131131 Force two-norm initial, final = 33.4688 25.3736 Force max component initial, final = 32.4459 24.2105 Final line search alpha, max atom move = 5.04203e-08 1.2207e-06 Iterations, force evaluations = 371 8008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1595 | 5.1595 | 5.1595 | 0.0 | 78.17 Neigh | 0.52908 | 0.52908 | 0.52908 | 0.0 | 8.02 Comm | 0.2343 | 0.2343 | 0.2343 | 0.0 | 3.55 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.0047691 | 0.0047691 | 0.0047691 | 0.0 | 0.07 Other | | 0.6723 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 650 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40192 -527.28491 -527.28491 -9125239.6 -239726.07 -7804078.3 -19331914 -527.28491 0 40200 -527.68176 -527.68176 2939292.7 1026966.5 973993.62 6816917.9 -527.68176 0 40300 -527.85577 -527.85577 -12045.427 -1399.6934 -4896.132 -29840.456 -527.85577 0 40400 -527.85583 -527.85583 -11346.203 -6210.2017 -466.29279 -27362.114 -527.85583 0 40500 -527.85584 -527.85584 -7663.6184 -6731.5537 4537.6451 -20796.947 -527.85584 0 40600 -527.85589 -527.85589 -14439.964 -2508.9777 -5549.9564 -35260.957 -527.85589 0 40676 -527.8559 -527.8559 -7393.7843 10444.354 -13444.689 -19181.017 -527.8559 0 Loop time of 8.88784 on 1 procs for 484 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.284912441 -527.855897782 -527.855897782 Force two-norm initial, final = 17324.6 20.5994 Force max component initial, final = 15289.7 15.1703 Final line search alpha, max atom move = 8.04622e-08 1.22064e-06 Iterations, force evaluations = 484 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8533 | 6.8533 | 6.8533 | 0.0 | 77.11 Neigh | 0.6942 | 0.6942 | 0.6942 | 0.0 | 7.81 Comm | 0.35108 | 0.35108 | 0.35108 | 0.0 | 3.95 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.011761 | 0.011761 | 0.011761 | 0.0 | 0.13 Other | | 0.9774 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 758 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 : 40676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40676 -519.12161 -519.12161 9967082.8 178783.95 8519767.9 21202697 -519.12161 0 40700 -523.87689 -523.87689 -153210.97 10511.793 -134220.97 -335923.74 -523.87689 0 40800 -527.82991 -527.82991 -38934.509 -12546.736 -27134.725 -77122.065 -527.82991 0 40900 -527.83546 -527.83546 -226441.45 -75629.353 -119972.49 -483722.49 -527.83546 0 41000 -527.83567 -527.83567 -247959.77 -108508.49 -105749.27 -529621.56 -527.83567 0 41081 -527.83715 -527.83715 -21210.394 -22781.028 -9493.3544 -31356.799 -527.83715 0 Loop time of 6.85403 on 1 procs for 405 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -519.121608091 -527.83714777 -527.83714777 Force two-norm initial, final = 18987.9 32.4275 Force max component initial, final = 16768.8 24.9461 Final line search alpha, max atom move = 4.89337e-08 1.2207e-06 Iterations, force evaluations = 405 7765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.583 | 5.583 | 5.583 | 0.0 | 81.46 Neigh | 0.29468 | 0.29468 | 0.29468 | 0.0 | 4.30 Comm | 0.20294 | 0.20294 | 0.20294 | 0.0 | 2.96 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.0050752 | 0.0050752 | 0.0050752 | 0.0 | 0.07 Other | | 0.7682 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 402 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 : 41081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41081 -526.82751 -526.82751 -28912.065 -22971.59 -16282.256 -47482.349 -526.82751 0 41100 -526.82753 -526.82753 -39890.267 -19228.375 -28744.879 -71697.546 -526.82753 0 41200 -526.82775 -526.82775 -43885.967 -24121.768 -26955.664 -80580.468 -526.82775 0 41300 -526.82789 -526.82789 -17779.737 -22125.34 -8160.123 -23053.747 -526.82789 0 41324 -526.82791 -526.82791 -20551.922 -17317.883 -15166.252 -29171.631 -526.82791 0 Loop time of 4.08776 on 1 procs for 243 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.8275123 -526.82790828 -526.82790828 Force two-norm initial, final = 44.1834 29.8533 Force max component initial, final = 37.8019 23.2234 Final line search alpha, max atom move = 5.25636e-08 1.2207e-06 Iterations, force evaluations = 243 4936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2815 | 3.2815 | 3.2815 | 0.0 | 80.28 Neigh | 0.22262 | 0.22262 | 0.22262 | 0.0 | 5.45 Comm | 0.1342 | 0.1342 | 0.1342 | 0.0 | 3.28 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.00 Modify | 0.0031395 | 0.0031395 | 0.0031395 | 0.0 | 0.08 Other | | 0.4461 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 278 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 : 41324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41324 -526.87109 -526.87109 -20920.641 -17336.27 -15711.958 -29713.693 -526.87109 0 41400 -526.87115 -526.87115 -61630.37 -31612.321 -33768.49 -119510.3 -526.87115 0 41500 -526.87126 -526.87126 -7229.1639 -11100.928 -11017.685 431.12097 -526.87126 0 41600 -526.87144 -526.87144 -16538.957 -14224.734 -15237.61 -20154.527 -526.87144 0 41700 -526.87153 -526.87153 -19351.142 -15588.031 -16083.421 -26381.975 -526.87153 0 41800 -526.87162 -526.87162 -96536.441 -45302.992 -47675.709 -196630.62 -526.87162 0 41815 -527.74819 -527.74819 -457238.45 -379609.68 94561.573 -1086667.2 -527.74819 0 Loop time of 9.68387 on 1 procs for 491 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.871089632 -527.74818863 -527.748188683 Force two-norm initial, final = 30.3723 1469.95 Force max component initial, final = 23.655 861.905 Final line search alpha, max atom move = 1.13297e-08 9.76513e-06 Iterations, force evaluations = 491 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.351 | 7.351 | 7.351 | 0.0 | 75.91 Neigh | 0.82924 | 0.82924 | 0.82924 | 0.0 | 8.56 Comm | 0.39933 | 0.39933 | 0.39933 | 0.0 | 4.12 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.026696 | 0.026696 | 0.026696 | 0.0 | 0.28 Other | | 1.077 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 795 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 : 41815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41815 -526.9295 -526.9295 -1522934.5 -1126973.6 -83174.787 -3358655.1 -526.9295 0 41900 -526.93918 -526.93918 -11874.754 -7564.7309 -6160.2119 -21899.319 -526.93918 0 41994 -526.93928 -526.93928 -10168.014 -5995.0499 -6377.6639 -18131.328 -526.93928 0 Loop time of 3.18449 on 1 procs for 179 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.929497376 -526.939278954 -526.939278954 Force two-norm initial, final = 2968.69 27.8669 Force max component initial, final = 2665.03 14.3868 Final line search alpha, max atom move = 8.48486e-08 1.2207e-06 Iterations, force evaluations = 179 3622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5632 | 2.5632 | 2.5632 | 0.0 | 80.49 Neigh | 0.23958 | 0.23958 | 0.23958 | 0.0 | 7.52 Comm | 0.11967 | 0.11967 | 0.11967 | 0.0 | 3.76 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.0022259 | 0.0022259 | 0.0022259 | 0.0 | 0.07 Other | | 0.2598 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 330 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 : 41994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41994 -527.9121 -527.9121 1358830.7 810577.22 311907.51 2954007.5 -527.9121 0 42000 -527.93042 -527.93042 224898.9 -216770.5 405901.76 485565.46 -527.93042 0 42100 -527.96717 -527.96717 -954604.63 -915165.83 149437.73 -2098085.8 -527.96717 0 42135 -527.98156 -527.98156 -48078.203 -5889.0237 -38473.824 -99871.761 -527.98156 0 Loop time of 2.06806 on 1 procs for 141 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.912101434 -527.98156147 -527.98156147 Force two-norm initial, final = 2540.09 90.8016 Force max component initial, final = 2343.94 79.2465 Final line search alpha, max atom move = 3.08077e-08 2.44141e-06 Iterations, force evaluations = 141 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5784 | 1.5784 | 1.5784 | 0.0 | 76.32 Neigh | 0.21684 | 0.21684 | 0.21684 | 0.0 | 10.49 Comm | 0.11235 | 0.11235 | 0.11235 | 0.0 | 5.43 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.016 | 0.016 | 0.016 | 0.0 | 0.77 Other | | 0.1444 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 229 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42135 -527.52444 -527.52444 -4499033.2 -2787117.5 -1069860 -9640122.1 -527.52444 0 42200 -527.8977 -527.8977 -550659.8 -933632.77 489659.71 -1208006.4 -527.8977 0 42300 -527.90878 -527.90878 31819.837 -6236.9493 26497.444 75199.015 -527.90878 0 42400 -527.91075 -527.91075 -48269.206 -61621.084 16017.767 -99204.299 -527.91075 0 42500 -527.91124 -527.91124 -14423.105 -963.56103 -15284.788 -27020.967 -527.91124 0 42600 -527.91134 -527.91134 -13168.27 -16667.295 1111.1977 -23948.714 -527.91134 0 42641 -527.91137 -527.91137 -8095.2901 -17215.786 5654.32 -12724.404 -527.91137 0 Loop time of 8.72819 on 1 procs for 506 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.524444653 -527.911367793 -527.91136786 Force two-norm initial, final = 8337.79 20.7976 Force max component initial, final = 7649.47 13.66 Final line search alpha, max atom move = 8.4908e-08 1.15985e-06 Iterations, force evaluations = 506 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8393 | 6.8393 | 6.8393 | 0.0 | 78.36 Neigh | 0.59104 | 0.59104 | 0.59104 | 0.0 | 6.77 Comm | 0.36696 | 0.36696 | 0.36696 | 0.0 | 4.20 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0061922 | 0.0061922 | 0.0061922 | 0.0 | 0.07 Other | | 0.9245 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 696 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 : 42641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42641 -526.91067 -526.91067 -18904.112 -23888.076 4127.3133 -36951.574 -526.91067 0 42700 -526.91074 -526.91074 -3209.5426 2849.4913 -10168.01 -2310.1094 -526.91074 0 42800 -526.9108 -526.9108 -55890.41 -18323.256 -30686.779 -118661.2 -526.9108 0 42900 -526.91082 -526.91082 -16460.245 -8943.512 -8846.6741 -31590.548 -526.91082 0 43000 -526.91088 -526.91088 -14601.519 -8013.4682 -8291.1238 -27499.965 -526.91088 0 43100 -526.9109 -526.9109 -14497.723 -7949.0276 -8268.0538 -27276.089 -526.9109 0 43117 -526.9109 -526.9109 -16863.178 -8858.9789 -9230.5428 -32500.011 -526.9109 0 Loop time of 9.32936 on 1 procs for 476 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.910674147 -526.910903213 -526.910903213 Force two-norm initial, final = 35.3564 28.0414 Force max component initial, final = 29.3184 25.7855 Final line search alpha, max atom move = 4.73407e-08 1.2207e-06 Iterations, force evaluations = 476 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1769 | 7.1769 | 7.1769 | 0.0 | 76.93 Neigh | 0.58557 | 0.58557 | 0.58557 | 0.0 | 6.28 Comm | 0.51415 | 0.51415 | 0.51415 | 0.0 | 5.51 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.0058291 | 0.0058291 | 0.0058291 | 0.0 | 0.06 Other | | 1.047 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 629 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 : 43117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43117 -526.84171 -526.84171 -16351.478 -8327.9791 -9315.9852 -31410.47 -526.84171 0 43175 -526.84174 -526.84174 -15129.468 -8462.2432 -8198.4195 -28727.742 -526.84174 0 Loop time of 1.2012 on 1 procs for 58 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.841711707 -526.84174101 -526.84174101 Force two-norm initial, final = 27.1217 26.6119 Force max component initial, final = 24.921 22.7924 Final line search alpha, max atom move = 5.35573e-08 1.2207e-06 Iterations, force evaluations = 58 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0108 | 1.0108 | 1.0108 | 0.0 | 84.15 Neigh | 0.045314 | 0.045314 | 0.045314 | 0.0 | 3.77 Comm | 0.032646 | 0.032646 | 0.032646 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.06 Other | | 0.1117 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 72 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43175 -526.72 -526.72 15369.586 -7650.0669 17638.71 36120.116 -526.72 0 43200 -526.72009 -526.72009 -32389.483 35346.029 -62754.497 -69759.981 -526.72009 0 43300 -527.76322 -527.76322 -493188 -734601.45 310525.04 -1055487.6 -527.76322 0 43400 -527.78518 -527.78518 -5279.2924 -8716.1915 -514.90964 -6606.7761 -527.78518 0 43500 -527.78523 -527.78523 -18353.444 -7083.9397 -12357.327 -35619.066 -527.78523 0 43600 -527.78524 -527.78524 -4848.8081 1594.2217 -10420.49 -5720.1561 -527.78524 0 43657 -527.78525 -527.78525 -40733.987 -9466.5472 -28068.296 -84667.119 -527.78525 0 Loop time of 9.42314 on 1 procs for 482 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.720004583 -527.785253003 -527.785254659 Force two-norm initial, final = 38.6066 71.9462 Force max component initial, final = 28.6575 67.1742 Final line search alpha, max atom move = 1.32552e-07 8.9041e-06 Iterations, force evaluations = 482 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.535 | 7.535 | 7.535 | 0.0 | 79.96 Neigh | 0.56595 | 0.56595 | 0.56595 | 0.0 | 6.01 Comm | 0.44469 | 0.44469 | 0.44469 | 0.0 | 4.72 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.0060298 | 0.0060298 | 0.0060298 | 0.0 | 0.06 Other | | 0.8713 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 608 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 : 43657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43657 -526.60725 -526.60725 -36334.747 -8968.3703 -24608.462 -75427.409 -526.60725 0 43700 -526.60727 -526.60727 -12901.382 4251.5606 -19265.086 -23690.62 -526.60727 0 43800 -526.6073 -526.6073 -16358.503 -2913.4912 -14821.568 -31340.451 -526.6073 0 43814 -526.6073 -526.6073 -16995.318 -12251.707 -5987.4743 -32746.773 -526.6073 0 Loop time of 2.88137 on 1 procs for 157 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.607245442 -526.607298774 -526.607298774 Force two-norm initial, final = 64.2134 28.2546 Force max component initial, final = 59.8562 25.9863 Final line search alpha, max atom move = 4.69748e-08 1.2207e-06 Iterations, force evaluations = 157 3304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2763 | 2.2763 | 2.2763 | 0.0 | 79.00 Neigh | 0.19291 | 0.19291 | 0.19291 | 0.0 | 6.70 Comm | 0.13454 | 0.13454 | 0.13454 | 0.0 | 4.67 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.0021338 | 0.0021338 | 0.0021338 | 0.0 | 0.07 Other | | 0.2755 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 192 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 : 43814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43814 -526.45244 -526.45244 -16654.471 -12139.995 -6030.6605 -31792.757 -526.45244 0 43900 -526.45246 -526.45246 2098.0233 -997.55745 -2317.9958 9609.6231 -526.45246 0 44000 -526.45281 -526.45281 -12233.854 -19505.544 5037.5326 -22233.551 -526.45281 0 44100 -526.45285 -526.45285 -17038.131 -6085.6845 -12161.98 -32866.728 -526.45285 0 44173 -526.45286 -526.45286 -10571.66 -18552.369 5425.7642 -18588.376 -526.45286 0 Loop time of 7.38082 on 1 procs for 359 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.45244353 -526.452855474 -526.452855474 Force two-norm initial, final = 27.5458 22.132 Force max component initial, final = 25.2293 14.7498 Final line search alpha, max atom move = 8.27606e-08 1.2207e-06 Iterations, force evaluations = 359 7568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1094 | 6.1094 | 6.1094 | 0.0 | 82.77 Neigh | 0.40768 | 0.40768 | 0.40768 | 0.0 | 5.52 Comm | 0.20205 | 0.20205 | 0.20205 | 0.0 | 2.74 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.020354 | 0.020354 | 0.020354 | 0.0 | 0.28 Other | | 0.6412 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 512 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 : 44173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44173 -524.65254 -524.65254 -19872314 -946012.85 -14452069 -44218860 -524.65254 0 44200 -527.32345 -527.32345 -193785.33 -63021.827 -91248.466 -427085.68 -527.32345 0 44246 -527.32424 -527.32424 -17817.951 -1061.8846 -18408.976 -33982.992 -527.32424 0 Loop time of 1.3896 on 1 procs for 73 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.652540292 -527.324244306 -527.324244306 Force two-norm initial, final = 38795.1 31.09 Force max component initial, final = 35087.5 26.9651 Final line search alpha, max atom move = 4.52697e-08 1.2207e-06 Iterations, force evaluations = 73 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0857 | 1.0857 | 1.0857 | 0.0 | 78.13 Neigh | 0.077624 | 0.077624 | 0.077624 | 0.0 | 5.59 Comm | 0.07154 | 0.07154 | 0.07154 | 0.0 | 5.15 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.06 Other | | 0.1539 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 112 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44246 -526.07811 -526.07811 -20622.817 -1442.5574 -20696.192 -39729.702 -526.07811 0 44300 -526.07813 -526.07813 -5072.4457 11.091534 -9829.1317 -5399.2969 -526.07813 0 44400 -526.0782 -526.0782 -2403.7023 -14238.955 6570.0905 457.75776 -526.0782 0 44500 -526.07823 -526.07823 -20243.582 -10198.039 -11576.476 -38956.23 -526.07823 0 44600 -526.08329 -526.08329 -4047.5794 -2098.1249 -3461.6832 -6582.93 -526.08329 0 44700 -526.0833 -526.0833 404.42729 -1037.6361 -996.63783 3247.5558 -526.0833 0 44718 -526.08331 -526.08331 -16310.692 -7434.4552 -7816.6449 -33680.974 -526.08331 0 Loop time of 9.01655 on 1 procs for 472 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.078109578 -526.083305541 -526.083305541 Force two-norm initial, final = 35.881 28.3035 Force max component initial, final = 31.5235 26.6951 Final line search alpha, max atom move = 4.57277e-08 1.2207e-06 Iterations, force evaluations = 472 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3094 | 7.3094 | 7.3094 | 0.0 | 81.07 Neigh | 0.44911 | 0.44911 | 0.44911 | 0.0 | 4.98 Comm | 0.28822 | 0.28822 | 0.28822 | 0.0 | 3.20 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.0062301 | 0.0062301 | 0.0062301 | 0.0 | 0.07 Other | | 0.9633 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 598 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 : 44718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44718 -512.21357 -512.21357 -31462715 -21637447 -22867838 -49882860 -512.21357 0 44800 -517.3647 -517.3647 75266.811 21237.731 4943.5786 199619.12 -517.3647 0 44900 -521.99775 -521.99775 239647.74 227774.61 -84747.38 575916 -521.99775 0 45000 -522.043 -522.043 14616.538 -17465.492 -5220.9546 66536.062 -522.043 0 45100 -522.04428 -522.04428 163232.72 57037.788 39855.337 392805.03 -522.04428 0 45200 -522.04881 -522.04881 -18366.622 -29434.087 -18972.256 -6693.5219 -522.04881 0 45300 -522.05346 -522.05346 -33228.643 -33272.338 -26422.227 -39991.365 -522.05346 0 45306 -522.05348 -522.05348 41744.46 6007.1841 -5521.8423 124748.04 -522.05348 0 Loop time of 8.83306 on 1 procs for 588 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -512.213569306 -522.05347669 -522.053476692 Force two-norm initial, final = 48326.8 103.442 Force max component initial, final = 39538.3 100.138 Final line search alpha, max atom move = 4.87536e-08 4.8821e-06 Iterations, force evaluations = 588 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0115 | 7.0115 | 7.0115 | 0.0 | 79.38 Neigh | 0.59222 | 0.59222 | 0.59222 | 0.0 | 6.70 Comm | 0.36321 | 0.36321 | 0.36321 | 0.0 | 4.11 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.0062435 | 0.0062435 | 0.0062435 | 0.0 | 0.07 Other | | 0.8597 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 654 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 : 45306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45306 -510.2668 -510.2668 -11873179 -1165448.2 -8710387.2 -25743701 -510.2668 0 45400 -525.66866 -525.66866 -9768.7406 -12459.578 4876.9757 -21723.619 -525.66866 0 45500 -525.66867 -525.66867 -12716.047 -21262.421 11365.692 -28251.413 -525.66867 0 45577 -525.66871 -525.66871 -12567.406 -10500.259 746.7818 -27948.741 -525.66871 0 Loop time of 5.16408 on 1 procs for 271 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -510.266802533 -525.668707072 -525.668707072 Force two-norm initial, final = 22425 24.3016 Force max component initial, final = 20633 22.0907 Final line search alpha, max atom move = 5.52585e-08 1.2207e-06 Iterations, force evaluations = 271 5195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9287 | 3.9287 | 3.9287 | 0.0 | 76.08 Neigh | 0.48021 | 0.48021 | 0.48021 | 0.0 | 9.30 Comm | 0.17437 | 0.17437 | 0.17437 | 0.0 | 3.38 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.0035479 | 0.0035479 | 0.0035479 | 0.0 | 0.07 Other | | 0.5772 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 436 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 : 45577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45577 -525.45314 -525.45314 -4575.3732 -10248.305 6361.393 -9839.2081 -525.45314 0 45600 -525.45314 -525.45314 -15353.121 -4983.0627 -7414.7196 -33661.582 -525.45314 0 45700 -525.45322 -525.45322 2399.5584 -294.41292 1925.0159 5568.0721 -525.45322 0 45800 -525.45326 -525.45326 -13085.725 -5105.0098 -5489.8741 -28662.291 -525.45326 0 45900 -525.45344 -525.45344 -12286.039 -4752.6086 -5192.556 -26912.953 -525.45344 0 45912 -525.45344 -525.45344 -11556.538 -4473.8698 -4895.1785 -25300.567 -525.45344 0 Loop time of 5.10194 on 1 procs for 335 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.45313611 -525.453442376 -525.453442376 Force two-norm initial, final = 13.2012 24.774 Force max component initial, final = 8.11085 20.0236 Final line search alpha, max atom move = 6.09633e-08 1.2207e-06 Iterations, force evaluations = 335 7226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8401 | 3.8401 | 3.8401 | 0.0 | 75.27 Neigh | 0.4415 | 0.4415 | 0.4415 | 0.0 | 8.65 Comm | 0.16027 | 0.16027 | 0.16027 | 0.0 | 3.14 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.013434 | 0.013434 | 0.013434 | 0.0 | 0.26 Other | | 0.6466 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 573 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 : 45912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45912 -525.3317 -525.3317 -130093.31 -21479.368 -91249.814 -277550.76 -525.3317 0 46000 -525.33343 -525.33343 -31700.707 19707.666 -47257.584 -67552.204 -525.33343 0 46064 -525.33343 -525.33343 -31495.963 19778.824 -47166.922 -67099.792 -525.33343 0 Loop time of 3.28487 on 1 procs for 152 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.331703373 -525.333432908 -525.333432908 Force two-norm initial, final = 242.098 80.7808 Force max component initial, final = 219.66 53.1039 Final line search alpha, max atom move = 4.59741e-08 2.44141e-06 Iterations, force evaluations = 152 3003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5832 | 2.5832 | 2.5832 | 0.0 | 78.64 Neigh | 0.31272 | 0.31272 | 0.31272 | 0.0 | 9.52 Comm | 0.098096 | 0.098096 | 0.098096 | 0.0 | 2.99 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.0017946 | 0.0017946 | 0.0017946 | 0.0 | 0.05 Other | | 0.289 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 247 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 : 46064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46064 -519.07519 -519.07519 15422019 11892715 25883401 8489940.9 -519.07519 0 46100 -521.86297 -521.86297 -492941.91 -208571.4 333878.4 -1604132.7 -521.86297 0 46200 -527.01263 -527.01263 -18960.193 -14485.225 -90820.484 48425.129 -527.01263 0 46300 -527.01319 -527.01319 -38385.019 -14488.867 -3583.205 -97082.985 -527.01319 0 46400 -527.01325 -527.01325 -44385.48 -17415.396 -8774.3654 -106966.68 -527.01325 0 46500 -527.01327 -527.01327 7042.115 2807.9189 10173.707 8144.7189 -527.01327 0 46577 -527.01579 -527.01579 -90844.553 -49914.044 -147545.43 -75074.185 -527.01579 0 Loop time of 5.75368 on 1 procs for 513 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -519.07519015 -527.015744067 -527.015794509 Force two-norm initial, final = 23952.8 139.054 Force max component initial, final = 20484.5 116.822 Final line search alpha, max atom move = 6.80727e-09 7.95242e-07 Iterations, force evaluations = 513 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5118 | 4.5118 | 4.5118 | 0.0 | 78.42 Neigh | 0.32626 | 0.32626 | 0.32626 | 0.0 | 5.67 Comm | 0.18501 | 0.18501 | 0.18501 | 0.0 | 3.22 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.00 Modify | 0.0052006 | 0.0052006 | 0.0052006 | 0.0 | 0.09 Other | | 0.7253 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 634 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 : 46577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46577 -524.95321 -524.95321 -38729.851 3481.1027 -39456.84 -80213.816 -524.95321 0 46600 -524.95322 -524.95322 -30576.223 -13899.778 -15628.504 -62200.385 -524.95322 0 46700 -524.9533 -524.9533 -15009.815 2624.6173 -19807.16 -27846.901 -524.9533 0 46725 -524.95331 -524.95331 -15554.176 983.35453 -18593.967 -29051.915 -524.95331 0 Loop time of 1.57157 on 1 procs for 148 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.95320901 -524.953306837 -524.953306837 Force two-norm initial, final = 72.4604 28.1213 Force max component initial, final = 63.5511 23.0167 Final line search alpha, max atom move = 5.30355e-08 1.2207e-06 Iterations, force evaluations = 148 3100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3446 | 1.3446 | 1.3446 | 0.0 | 85.56 Neigh | 0.065592 | 0.065592 | 0.065592 | 0.0 | 4.17 Comm | 0.042178 | 0.042178 | 0.042178 | 0.0 | 2.68 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0016034 | 0.0016034 | 0.0016034 | 0.0 | 0.10 Other | | 0.1174 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 162 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46725 -524.86354 -524.86354 -15112.074 1235.3984 -18441.478 -28130.143 -524.86354 0 46800 -524.86359 -524.86359 -4991.1898 -7922.2496 -1262.7143 -5788.6054 -524.86359 0 46845 -524.86366 -524.86366 -57838.127 -58826.139 7888.9097 -122577.15 -524.86366 0 Loop time of 1.05605 on 1 procs for 120 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.863541453 -524.863659926 -524.863659926 Force two-norm initial, final = 27.5153 110.752 Force max component initial, final = 22.2865 97.1116 Final line search alpha, max atom move = 2.51402e-08 2.44141e-06 Iterations, force evaluations = 120 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86188 | 0.86188 | 0.86188 | 0.0 | 81.61 Neigh | 0.04436 | 0.04436 | 0.04436 | 0.0 | 4.20 Comm | 0.030999 | 0.030999 | 0.030999 | 0.0 | 2.94 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.0012424 | 0.0012424 | 0.0012424 | 0.0 | 0.12 Other | | 0.1175 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 109 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 : 46845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46845 -518.1252 -518.1252 -17486456 -10029071 -32701812 -9728486.8 -518.1252 0 46900 -525.87174 -525.87174 -7804.551 -3779.8187 5385.3471 -25019.181 -525.87174 0 46965 -525.87177 -525.87177 -13088.754 -5735.5174 -1894.9712 -31635.774 -525.87177 0 Loop time of 2.21195 on 1 procs for 120 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -518.125198223 -525.871769685 -525.871769685 Force two-norm initial, final = 28645.4 27.0117 Force max component initial, final = 25908 25.0498 Final line search alpha, max atom move = 4.8731e-08 1.2207e-06 Iterations, force evaluations = 120 2423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9588 | 1.9588 | 1.9588 | 0.0 | 88.55 Neigh | 0.053731 | 0.053731 | 0.053731 | 0.0 | 2.43 Comm | 0.033494 | 0.033494 | 0.033494 | 0.0 | 1.51 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.0013361 | 0.0013361 | 0.0013361 | 0.0 | 0.06 Other | | 0.1646 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 131 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 : 46965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46965 -521.69776 -521.69776 536345.06 9859915.8 -8593070.6 342189.92 -521.69776 0 47000 -525.45295 -525.45295 -1516044.1 -6002937.7 1290269.3 164536.25 -525.45295 0 47100 -525.74449 -525.74449 -108974.31 37425.01 -102728.24 -261619.71 -525.74449 0 47200 -525.75429 -525.75429 -183606.7 -57489.277 -106389.53 -386941.29 -525.75429 0 47300 -525.77898 -525.77898 -58114.581 -65110.994 -14069.344 -95163.407 -525.77898 0 47356 -525.77946 -525.77946 -54821.839 -22582.709 -28847.468 -113035.34 -525.77946 0 Loop time of 5.93223 on 1 procs for 391 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.697758857 -525.779460552 -525.779460552 Force two-norm initial, final = 10467.4 106.611 Force max component initial, final = 7807.93 89.5928 Final line search alpha, max atom move = 2.725e-08 2.44141e-06 Iterations, force evaluations = 391 7002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4625 | 4.4625 | 4.4625 | 0.0 | 75.22 Neigh | 0.24686 | 0.24686 | 0.24686 | 0.0 | 4.16 Comm | 0.1312 | 0.1312 | 0.1312 | 0.0 | 2.21 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.00 Modify | 0.0037498 | 0.0037498 | 0.0037498 | 0.0 | 0.06 Other | | 1.088 | | | 18.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 472 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 : 47356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47356 -524.87178 -524.87178 -54485.199 -34145.477 -15314.759 -113995.36 -524.87178 0 47400 -524.8718 -524.8718 -17792.906 -14978.854 -5452.3677 -32947.497 -524.8718 0 47500 -524.87236 -524.87236 -14896.226 -21174.176 3273.8661 -26788.368 -524.87236 0 47600 -524.8724 -524.8724 -14189.598 -20850.269 3527.1298 -25245.655 -524.8724 0 47654 -524.87241 -524.87241 -16426.272 -17916.444 -1172.3332 -30190.04 -524.87241 0 Loop time of 3.59939 on 1 procs for 298 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.8717814 -524.872412661 -524.872412661 Force two-norm initial, final = 97.4766 28.8391 Force max component initial, final = 90.3413 23.9236 Final line search alpha, max atom move = 5.10246e-08 1.22069e-06 Iterations, force evaluations = 298 6106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7955 | 2.7955 | 2.7955 | 0.0 | 77.66 Neigh | 0.2329 | 0.2329 | 0.2329 | 0.0 | 6.47 Comm | 0.16312 | 0.16312 | 0.16312 | 0.0 | 4.53 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.0030563 | 0.0030563 | 0.0030563 | 0.0 | 0.08 Other | | 0.4048 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 404 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 : 47654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47654 -524.73128 -524.73128 -917330.03 -823860.61 -2482.2185 -1925647.3 -524.73128 0 47700 -524.9496 -524.9496 -512865.52 -103262.26 -415955.63 -1019378.7 -524.9496 0 47800 -525.04041 -525.04041 -140088.3 103804.15 -236504.74 -287564.32 -525.04041 0 47900 -525.04403 -525.04403 -59764.251 -27089.837 -26738.2 -125464.72 -525.04403 0 48000 -525.0441 -525.0441 -4896.5998 -1739.0789 -7934.3699 -5016.3507 -525.0441 0 48100 -525.04447 -525.04447 -3153.2408 -3888.702 -4228.2115 -1342.8089 -525.04447 0 48163 -525.04449 -525.04449 -16879.913 -9218.7568 -9772.301 -31648.68 -525.04449 0 Loop time of 8.94544 on 1 procs for 509 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.731279934 -525.044488135 -525.044490221 Force two-norm initial, final = 1740.12 29.4557 Force max component initial, final = 1525.96 25.0752 Final line search alpha, max atom move = 1.46465e-08 3.67265e-07 Iterations, force evaluations = 509 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5925 | 7.5925 | 7.5925 | 0.0 | 84.88 Neigh | 0.44427 | 0.44427 | 0.44427 | 0.0 | 4.97 Comm | 0.29989 | 0.29989 | 0.29989 | 0.0 | 3.35 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.0054722 | 0.0054722 | 0.0054722 | 0.0 | 0.06 Other | | 0.6031 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 559 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 : 48163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48163 -525.10933 -525.10933 -16752.072 -8669.115 -9888.8796 -31698.221 -525.10933 0 48200 -525.10934 -525.10934 -17527.799 -9387.4972 -9779.2607 -33416.64 -525.10934 0 48300 -525.10938 -525.10938 -30006.59 -14153.695 -14864.782 -61001.294 -525.10938 0 48400 -525.10942 -525.10942 2709.1353 -1618.7617 -1508.5674 11254.735 -525.10942 0 48500 -525.10947 -525.10947 -3386.1439 -3938.638 -3984.1513 -2235.6423 -525.10947 0 48600 -525.10951 -525.10951 -31070.732 -14531.561 -15267.601 -63413.034 -525.10951 0 48630 -525.10951 -525.10951 -16469.059 -8947.8816 -9300.4293 -31158.866 -525.10951 0 Loop time of 5.72964 on 1 procs for 467 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.109331859 -525.109514202 -525.109514202 Force two-norm initial, final = 29.3707 28.8538 Force max component initial, final = 25.1134 24.6854 Final line search alpha, max atom move = 4.94108e-08 1.21972e-06 Iterations, force evaluations = 467 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7009 | 4.7009 | 4.7009 | 0.0 | 82.04 Neigh | 0.32664 | 0.32664 | 0.32664 | 0.0 | 5.70 Comm | 0.16499 | 0.16499 | 0.16499 | 0.0 | 2.88 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.0055094 | 0.0055094 | 0.0055094 | 0.0 | 0.10 Other | | 0.5315 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 571 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 : 48630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48630 -518.81461 -518.81461 -1360337.5 -1063154.7 -11011.2 -3006846.7 -518.81461 0 48700 -527.21056 -527.21056 -56269.832 -43475.367 -7183.1941 -118150.93 -527.21056 0 48800 -527.21075 -527.21075 -2677.7422 -1229.8649 -6123.1747 -680.1871 -527.21075 0 48900 -527.21076 -527.21076 -33525.79 -12460.151 -19252.685 -68864.534 -527.21076 0 49000 -527.21078 -527.21078 2015.0322 -2939.7621 -663.68979 9648.5485 -527.21078 0 49100 -527.21099 -527.21099 -16643.909 -124.19775 -18183.429 -31624.1 -527.21099 0 49112 -527.21099 -527.21099 -13825.833 6505.0542 -22627.689 -25354.864 -527.21099 0 Loop time of 8.0785 on 1 procs for 482 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -518.81461002 -527.210991247 -527.210991398 Force two-norm initial, final = 13701.1 29.2788 Force max component initial, final = 7011.81 20.0869 Final line search alpha, max atom move = 4.41606e-08 8.87047e-07 Iterations, force evaluations = 482 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.937 | 6.937 | 6.937 | 0.0 | 85.87 Neigh | 0.42292 | 0.42292 | 0.42292 | 0.0 | 5.24 Comm | 0.21949 | 0.21949 | 0.21949 | 0.0 | 2.72 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.0056255 | 0.0056255 | 0.0056255 | 0.0 | 0.07 Other | | 0.4933 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 567 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 : 49112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49112 -525.48553 -525.48553 -24906.285 -1280.913 -22593.84 -50844.102 -525.48553 0 49200 -525.48585 -525.48585 -17195.477 -8812.549 -8794.4024 -33979.481 -525.48585 0 49300 -525.48588 -525.48588 -16441.7 -1534.0836 -15461.377 -32329.638 -525.48588 0 49400 -525.48593 -525.48593 497.53705 -6091.9471 2517.2396 5067.3187 -525.48593 0 49500 -525.48595 -525.48595 -3863.3516 -3480.1594 -3532.9134 -4576.9821 -525.48595 0 49582 -525.48724 -525.48724 -22566.263 -10099.243 -10988.477 -46611.07 -525.48724 0 Loop time of 6.38404 on 1 procs for 470 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.485534623 -525.487236821 -525.487237933 Force two-norm initial, final = 44.9073 39.5451 Force max component initial, final = 40.2865 36.9217 Final line search alpha, max atom move = 4.63382e-08 1.71088e-06 Iterations, force evaluations = 470 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0975 | 5.0975 | 5.0975 | 0.0 | 79.85 Neigh | 0.30705 | 0.30705 | 0.30705 | 0.0 | 4.81 Comm | 0.13699 | 0.13699 | 0.13699 | 0.0 | 2.15 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.0050685 | 0.0050685 | 0.0050685 | 0.0 | 0.08 Other | | 0.8373 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 526 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 : 49582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49582 -525.70315 -525.70315 -23049.494 -9585.358 -11156.761 -48406.362 -525.70315 0 49600 -525.70315 -525.70315 -14732.059 6248.4159 -20409.645 -30034.949 -525.70315 0 49700 -525.7032 -525.7032 -16531.454 -7587.9283 -7974.9578 -34031.477 -525.7032 0 49794 -525.7032 -525.7032 -16530.524 -7585.6185 -7974.5664 -34031.386 -525.7032 0 Loop time of 3.45291 on 1 procs for 212 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.703145258 -525.70320215 -525.70320215 Force two-norm initial, final = 40.7869 28.8003 Force max component initial, final = 38.3445 26.9573 Final line search alpha, max atom move = 4.52828e-08 1.2207e-06 Iterations, force evaluations = 212 4563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7577 | 2.7577 | 2.7577 | 0.0 | 79.87 Neigh | 0.22603 | 0.22603 | 0.22603 | 0.0 | 6.55 Comm | 0.10746 | 0.10746 | 0.10746 | 0.0 | 3.11 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.0027194 | 0.0027194 | 0.0027194 | 0.0 | 0.08 Other | | 0.3589 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 359 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 : 49794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49794 -525.98972 -525.98972 -328303.65 -534735.35 -234559.22 -215616.38 -525.98972 0 49800 -525.99622 -525.99622 -1105169.2 -650181.52 -505678.69 -2159647.3 -525.99622 0 49900 -526.00077 -526.00077 -15775.389 -1506.941 -13808.421 -32010.804 -526.00077 0 50000 -526.00079 -526.00079 3936.5006 4110.6213 -585.75433 8284.6349 -526.00079 0 50100 -526.00093 -526.00093 -253.22506 -4565.6467 4163.0585 -357.08702 -526.00093 0 50200 -526.00094 -526.00094 5476.1309 6747.1191 -1957.9811 11639.255 -526.00094 0 50266 -526.00095 -526.00095 -15184.572 -7943.6017 -4173.6068 -33436.508 -526.00095 0 Loop time of 5.56294 on 1 procs for 472 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.989719024 -526.000949991 -526.000949991 Force two-norm initial, final = 501.981 27.8148 Force max component initial, final = 423.58 26.4839 Final line search alpha, max atom move = 4.60922e-08 1.2207e-06 Iterations, force evaluations = 472 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.502 | 4.502 | 4.502 | 0.0 | 80.93 Neigh | 0.31887 | 0.31887 | 0.31887 | 0.0 | 5.73 Comm | 0.21051 | 0.21051 | 0.21051 | 0.0 | 3.78 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.00 Modify | 0.0061464 | 0.0061464 | 0.0061464 | 0.0 | 0.11 Other | | 0.5253 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 590 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 : 50266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50266 -526.14475 -526.14475 -16553.209 -8867.6054 -4810.0554 -35981.968 -526.14475 0 50300 -526.14475 -526.14475 -15291.326 -3970.7938 -8708.6801 -33194.503 -526.14475 0 50400 -526.14481 -526.14481 -1967.549 -915.18311 -1219.4127 -3768.0511 -526.14481 0 50500 -526.145 -526.145 -14231.276 225.64789 -12008.938 -30910.539 -526.145 0 50600 -526.14513 -526.14513 -3934.6654 -2623.4963 -993.63007 -8186.8697 -526.14513 0 50623 -526.14513 -526.14513 -15358.723 -5831.9063 -6814.6048 -33429.659 -526.14513 0 Loop time of 4.75292 on 1 procs for 357 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.144751451 -526.14512787 -526.14512787 Force two-norm initial, final = 29.9206 27.7495 Force max component initial, final = 28.5002 26.478 Final line search alpha, max atom move = 4.61026e-08 1.2207e-06 Iterations, force evaluations = 357 7697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6873 | 3.6873 | 3.6873 | 0.0 | 77.58 Neigh | 0.34014 | 0.34014 | 0.34014 | 0.0 | 7.16 Comm | 0.20076 | 0.20076 | 0.20076 | 0.0 | 4.22 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.020314 | 0.020314 | 0.020314 | 0.0 | 0.43 Other | | 0.5042 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 541 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 : 50623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50623 -526.35238 -526.35238 -15999.797 -5577.6439 -6833.9817 -35587.764 -526.35238 0 50700 -526.35239 -526.35239 -10883.841 -5149.9751 -3217.5453 -24284.004 -526.35239 0 50800 -526.35244 -526.35244 -14876.322 -5584.6053 -5936.4008 -33107.961 -526.35244 0 50900 -526.35245 -526.35245 -13316.112 -4979.1778 -5308.2378 -29660.92 -526.35245 0 50919 -526.35245 -526.35245 -14853.712 -5567.3238 -5935.4473 -33058.366 -526.35245 0 Loop time of 3.36373 on 1 procs for 296 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.352380985 -526.352452829 -526.352452829 Force two-norm initial, final = 29.3311 27.2405 Force max component initial, final = 28.1869 26.1835 Final line search alpha, max atom move = 4.66211e-08 1.2207e-06 Iterations, force evaluations = 296 6472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5557 | 2.5557 | 2.5557 | 0.0 | 75.98 Neigh | 0.34403 | 0.34403 | 0.34403 | 0.0 | 10.23 Comm | 0.13577 | 0.13577 | 0.13577 | 0.0 | 4.04 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.0036108 | 0.0036108 | 0.0036108 | 0.0 | 0.11 Other | | 0.3245 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 559 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 : 50919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50919 -526.54066 -526.54066 -15594.367 -5609.3418 -5960.0879 -35213.672 -526.54066 0 50963 -526.54067 -526.54067 -13699.243 -4854.3755 -5217.2934 -31026.06 -526.54067 0 Loop time of 0.484046 on 1 procs for 44 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.540662792 -526.540665924 -526.540665924 Force two-norm initial, final = 28.8787 26.0955 Force max component initial, final = 27.8904 24.5737 Final line search alpha, max atom move = 4.96751e-08 1.2207e-06 Iterations, force evaluations = 44 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33946 | 0.33946 | 0.33946 | 0.0 | 70.13 Neigh | 0.095822 | 0.095822 | 0.095822 | 0.0 | 19.80 Comm | 0.013263 | 0.013263 | 0.013263 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.10 Other | | 0.03501 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 82 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 : 50963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50963 -526.69449 -526.69449 -105126.07 -75055.23 -5369.8177 -234953.16 -526.69449 0 51000 -526.6968 -526.6968 -337901.62 -119652.4 -144754.34 -749298.12 -526.6968 0 51100 -526.70429 -526.70429 -138541.58 -55938.559 -51272.763 -308413.42 -526.70429 0 51200 -526.70897 -526.70897 -297266.8 -112263.19 -121102.16 -658435.06 -526.70897 0 51233 -526.70932 -526.70932 -38011.514 -12549.265 -15953.799 -85531.478 -526.70932 0 Loop time of 2.29784 on 1 procs for 270 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.694493109 -526.709322393 -526.709322393 Force two-norm initial, final = 202.998 85.9596 Force max component initial, final = 186.091 67.7438 Final line search alpha, max atom move = 3.60388e-08 2.44141e-06 Iterations, force evaluations = 270 5355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7698 | 1.7698 | 1.7698 | 0.0 | 77.02 Neigh | 0.23707 | 0.23707 | 0.23707 | 0.0 | 10.32 Comm | 0.08962 | 0.08962 | 0.08962 | 0.0 | 3.90 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.0026388 | 0.0026388 | 0.0026388 | 0.0 | 0.11 Other | | 0.1986 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 436 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 : 51233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51233 -526.63364 -526.63364 1612869.2 1350441 -13743.364 3501909.8 -526.63364 0 51300 -527.88689 -527.88689 -12954.64 16950.354 -26346.462 -29467.812 -527.88689 0 51400 -527.88691 -527.88691 -15549.848 -3372.2078 -8021.8688 -35255.468 -527.88691 0 51443 -527.88691 -527.88691 -15543.919 -9102.206 -2402.4517 -35127.098 -527.88691 0 Loop time of 1.95317 on 1 procs for 210 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.633639601 -527.886914528 -527.886914528 Force two-norm initial, final = 3124.47 28.9211 Force max component initial, final = 2773.51 27.8221 Final line search alpha, max atom move = 4.38752e-08 1.2207e-06 Iterations, force evaluations = 210 4303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5072 | 1.5072 | 1.5072 | 0.0 | 77.17 Neigh | 0.15655 | 0.15655 | 0.15655 | 0.0 | 8.01 Comm | 0.066366 | 0.066366 | 0.066366 | 0.0 | 3.40 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.0023289 | 0.0023289 | 0.0023289 | 0.0 | 0.12 Other | | 0.2207 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 312 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 : 51443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51443 -526.94188 -526.94188 -16286.413 -9719.9484 -2157.0023 -36982.287 -526.94188 0 51500 -526.94189 -526.94189 -19243.435 -5268.48 -8945.9168 -43515.908 -526.94189 0 51600 -526.94191 -526.94191 -9933.2741 -13553.166 6696.1899 -22942.847 -526.94191 0 51700 -526.94196 -526.94196 -20303.142 -9877.8233 -5178.4032 -45853.2 -526.94196 0 51800 -526.94197 -526.94197 -3087.397 -1905.5589 457.34741 -7813.9796 -526.94197 0 51900 -526.942 -526.942 -12458.471 2661.6026 -11518.704 -28518.313 -526.942 0 51908 -526.942 -526.942 -12352.56 2700.3541 -11473.735 -28284.298 -526.942 0 Loop time of 4.7599 on 1 procs for 465 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.941881259 -526.942002689 -526.942002689 Force two-norm initial, final = 30.4506 24.4285 Force max component initial, final = 29.2932 22.4037 Final line search alpha, max atom move = 5.44865e-08 1.2207e-06 Iterations, force evaluations = 465 9866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6597 | 3.6597 | 3.6597 | 0.0 | 76.89 Neigh | 0.42293 | 0.42293 | 0.42293 | 0.0 | 8.89 Comm | 0.18273 | 0.18273 | 0.18273 | 0.0 | 3.84 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.0050948 | 0.0050948 | 0.0050948 | 0.0 | 0.11 Other | | 0.4893 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 752 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 : 51908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51908 -527.0104 -527.0104 -12827.356 2118.6192 -11270.723 -29329.964 -527.0104 0 52000 -527.01047 -527.01047 -13597.416 -1843.7575 -7921.1068 -31027.385 -527.01047 0 52100 -527.0105 -527.0105 -13882.265 -4858.0644 -5133.2703 -31655.46 -527.0105 0 52200 -527.01052 -527.01052 -10249.992 -3443.5804 -3677.3677 -23629.027 -527.01052 0 52300 -527.01059 -527.01059 -1046.4666 123.96058 26.726446 -3290.0867 -527.01059 0 52333 -527.0106 -527.0106 -10688.385 -3690.2048 -3781.36 -24593.591 -527.0106 0 Loop time of 4.78147 on 1 procs for 425 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.010397207 -527.010598165 -527.010598165 Force two-norm initial, final = 25.1015 22.6367 Force max component initial, final = 23.2319 19.4803 Final line search alpha, max atom move = 6.26633e-08 1.2207e-06 Iterations, force evaluations = 425 9451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7488 | 3.7488 | 3.7488 | 0.0 | 78.40 Neigh | 0.34325 | 0.34325 | 0.34325 | 0.0 | 7.18 Comm | 0.15089 | 0.15089 | 0.15089 | 0.0 | 3.16 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.0048931 | 0.0048931 | 0.0048931 | 0.0 | 0.10 Other | | 0.5334 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 731 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 : 52333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52333 -527.04453 -527.04453 -10881.553 -4157.7711 -3482.4858 -25004.401 -527.04453 0 52372 -527.04453 -527.04453 -11592.009 -4197.8722 -4004.0498 -26574.105 -527.04453 0 Loop time of 0.32636 on 1 procs for 39 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.044526912 -527.044528905 -527.044528905 Force two-norm initial, final = 22.9411 23.5608 Force max component initial, final = 19.8055 21.0489 Final line search alpha, max atom move = 5.79937e-08 1.2207e-06 Iterations, force evaluations = 39 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2491 | 0.2491 | 0.2491 | 0.0 | 76.33 Neigh | 0.028322 | 0.028322 | 0.028322 | 0.0 | 8.68 Comm | 0.013589 | 0.013589 | 0.013589 | 0.0 | 4.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.15 Other | | 0.03486 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 76 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 : 52372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52372 -527.04685 -527.04685 -11624.287 -4621.6936 -3633.1636 -26618.005 -527.04685 0 52400 -527.04685 -527.04685 -22255.901 -7801.3577 -8857.6066 -50108.74 -527.04685 0 52407 -527.04685 -527.04685 -13836.728 -4583.3063 -5420.4934 -31506.386 -527.04685 0 Loop time of 0.272177 on 1 procs for 35 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.04684956 -527.046852886 -527.046852886 Force two-norm initial, final = 23.6043 25.7842 Force max component initial, final = 21.0837 24.9557 Final line search alpha, max atom move = 4.89148e-08 1.2207e-06 Iterations, force evaluations = 35 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2076 | 0.2076 | 0.2076 | 0.0 | 76.28 Neigh | 0.025505 | 0.025505 | 0.025505 | 0.0 | 9.37 Comm | 0.011059 | 0.011059 | 0.011059 | 0.0 | 4.06 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.14 Other | | 0.0276 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 70 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52407 -527.02235 -527.02235 -13705.387 -4540.9444 -5357.3907 -31217.827 -527.02235 0 52500 -527.02237 -527.02237 -25749.258 -10408.819 -9010.7579 -57828.197 -527.02237 0 52600 -527.0224 -527.0224 -8736.9066 -2826.0795 -3147.0181 -20237.622 -527.0224 0 52624 -527.0224 -527.0224 -8622.0772 -2782.1683 -3100.1592 -19983.904 -527.0224 0 Loop time of 2.66858 on 1 procs for 217 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.02235194 -527.022403975 -527.022403975 Force two-norm initial, final = 25.5477 20.234 Force max component initial, final = 24.7271 15.8289 Final line search alpha, max atom move = 7.71184e-08 1.2207e-06 Iterations, force evaluations = 217 4799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0078 | 2.0078 | 2.0078 | 0.0 | 75.24 Neigh | 0.24292 | 0.24292 | 0.24292 | 0.0 | 9.10 Comm | 0.096662 | 0.096662 | 0.096662 | 0.0 | 3.62 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.0024271 | 0.0024271 | 0.0024271 | 0.0 | 0.09 Other | | 0.3187 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 414 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 : 52624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52624 -526.99421 -526.99421 -8494.1064 -3108.6858 -2703.8911 -19669.742 -526.99421 0 52700 -526.99421 -526.99421 -11836.64 -4346.3852 -4108.7218 -27054.813 -526.99421 0 52800 -526.99439 -526.99439 -13269.278 -4624.3909 -4970.1049 -30213.337 -526.99439 0 52900 -526.99441 -526.99441 -6951.5103 -2213.2593 -2387.7987 -16253.473 -526.99441 0 53000 -526.99442 -526.99442 -1788.0212 -239.465 -280.35289 -4844.2456 -526.99442 0 53067 -526.99445 -526.99445 -11940.536 -4122.0403 -4424.2738 -27275.295 -526.99445 0 Loop time of 4.65654 on 1 procs for 443 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.994207058 -526.994445182 -526.994445188 Force two-norm initial, final = 20.0313 24.0182 Force max component initial, final = 15.58 21.6044 Final line search alpha, max atom move = 5.55921e-08 1.20103e-06 Iterations, force evaluations = 443 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5233 | 3.5233 | 3.5233 | 0.0 | 75.66 Neigh | 0.44782 | 0.44782 | 0.44782 | 0.0 | 9.62 Comm | 0.16081 | 0.16081 | 0.16081 | 0.0 | 3.45 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.0052838 | 0.0052838 | 0.0052838 | 0.0 | 0.11 Other | | 0.5192 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 947 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 : 53067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53067 -526.94773 -526.94773 -13318.49 -4588.4915 -5157.6446 -30209.335 -526.94773 0 53100 -526.94775 -526.94775 6574.7851 2535.5724 3433.9308 13754.852 -526.94775 0 53200 -526.94784 -526.94784 -42790.162 -15987.015 -17108.531 -95274.939 -526.94784 0 53231 -526.94785 -526.94785 -13803.2 -4919.7964 -5263.5181 -31226.285 -526.94785 0 Loop time of 2.24112 on 1 procs for 164 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.947730735 -526.947847105 -526.947847105 Force two-norm initial, final = 26.2589 25.4725 Force max component initial, final = 23.9281 24.7336 Final line search alpha, max atom move = 4.9354e-08 1.2207e-06 Iterations, force evaluations = 164 3582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6892 | 1.6892 | 1.6892 | 0.0 | 75.37 Neigh | 0.24516 | 0.24516 | 0.24516 | 0.0 | 10.94 Comm | 0.076865 | 0.076865 | 0.076865 | 0.0 | 3.43 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.0020483 | 0.0020483 | 0.0020483 | 0.0 | 0.09 Other | | 0.2277 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 341 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 : 53231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53231 -526.8802 -526.8802 -78186.488 -15635.487 -50021.621 -168902.36 -526.8802 0 53300 -526.88269 -526.88269 -315394.37 -122863.34 -131276.59 -692043.17 -526.88269 0 53400 -526.89187 -526.89187 -1356416.5 -516790.38 -560477.71 -2991981.4 -526.89187 0 53447 -526.89409 -526.89409 -228990.73 -90120.801 -95866.269 -500985.11 -526.89409 0 Loop time of 3.20165 on 1 procs for 216 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.880198697 -526.894092104 -526.894092104 Force two-norm initial, final = 145.423 423.051 Force max component initial, final = 133.783 396.805 Final line search alpha, max atom move = 1.23053e-08 4.88281e-06 Iterations, force evaluations = 216 4320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4576 | 2.4576 | 2.4576 | 0.0 | 76.76 Neigh | 0.29946 | 0.29946 | 0.29946 | 0.0 | 9.35 Comm | 0.10747 | 0.10747 | 0.10747 | 0.0 | 3.36 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.0022497 | 0.0022497 | 0.0022497 | 0.0 | 0.07 Other | | 0.3348 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 373 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 : 53447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53447 -526.8479 -526.8479 -145046.46 -75801.974 -37290.045 -322047.35 -526.8479 0 53500 -526.84797 -526.84797 -13634.156 -3748.2195 -5467.052 -31687.196 -526.84797 0 53600 -526.84797 -526.84797 -6603.2636 -2991.0119 -667.31382 -16151.465 -526.84797 0 53700 -526.84798 -526.84798 -12958.968 -4337.4279 -4346.0558 -30193.419 -526.84798 0 53734 -526.84798 -526.84798 -12140.622 -3969.0664 -4067.9309 -28384.868 -526.84798 0 Loop time of 4.65981 on 1 procs for 287 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.84789504 -526.847980787 -526.847980787 Force two-norm initial, final = 278.981 24.4538 Force max component initial, final = 255.071 22.4817 Final line search alpha, max atom move = 5.42977e-08 1.2207e-06 Iterations, force evaluations = 287 6005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5126 | 3.5126 | 3.5126 | 0.0 | 75.38 Neigh | 0.42171 | 0.42171 | 0.42171 | 0.0 | 9.05 Comm | 0.20485 | 0.20485 | 0.20485 | 0.0 | 4.40 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.019036 | 0.019036 | 0.019036 | 0.0 | 0.41 Other | | 0.5015 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 568 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 : 53734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53734 -524.45583 -524.45583 -21314014 -2562712.1 -14832791 -46546539 -524.45583 0 53800 -527.85661 -527.85661 -11828.16 -3805.3219 -4163.6083 -27515.549 -527.85661 0 53853 -527.85662 -527.85662 -15334.145 -5856.6977 -4516.2273 -35629.51 -527.85662 0 Loop time of 1.51566 on 1 procs for 119 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.455829833 -527.856618911 -527.856618911 Force two-norm initial, final = 40752.7 29.0976 Force max component initial, final = 36866.2 28.2186 Final line search alpha, max atom move = 4.32588e-08 1.2207e-06 Iterations, force evaluations = 119 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.208 | 1.208 | 1.208 | 0.0 | 79.70 Neigh | 0.1331 | 0.1331 | 0.1331 | 0.0 | 8.78 Comm | 0.041085 | 0.041085 | 0.041085 | 0.0 | 2.71 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.0014119 | 0.0014119 | 0.0014119 | 0.0 | 0.09 Other | | 0.1321 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 188 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53853 -526.87047 -526.87047 -4755483.4 -10390349 -1180766.2 -2695335.3 -526.87047 0 53900 -527.64483 -527.64483 -368907.24 671651.42 -494573.93 -1283799.2 -527.64483 0 53991 -527.64746 -527.64746 -6619.1993 4683.916 955.84198 -25497.356 -527.64746 0 Loop time of 1.08726 on 1 procs for 138 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.870467513 -527.647459425 -527.647459425 Force two-norm initial, final = 8671.73 21.2144 Force max component initial, final = 8228.75 20.1875 Final line search alpha, max atom move = 6.04683e-08 1.2207e-06 Iterations, force evaluations = 138 2667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85152 | 0.85152 | 0.85152 | 0.0 | 78.32 Neigh | 0.087061 | 0.087061 | 0.087061 | 0.0 | 8.01 Comm | 0.036853 | 0.036853 | 0.036853 | 0.0 | 3.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.0013094 | 0.0013094 | 0.0013094 | 0.0 | 0.12 Other | | 0.1105 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 205 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53991 -521.11805 -521.11805 -23154825 -5846030.6 -15125200 -48493245 -521.11805 0 54000 -524.38555 -524.38555 2571665.7 1474443.5 2403404.8 3837148.7 -524.38555 0 54100 -528.67722 -528.67722 -111943.99 -30223.738 -73754.907 -231853.33 -528.67722 0 54200 -528.67726 -528.67726 -17549.906 -8025.1897 -12719.629 -31904.898 -528.67726 0 54300 -528.6773 -528.6773 -10287.67 3965.3845 -6310.2799 -28518.116 -528.6773 0 54400 -528.67734 -528.67734 -13436.965 -19989.491 831.32164 -21152.725 -528.67734 0 54486 -528.67735 -528.67735 -8720.8711 6874.7081 -6783.0697 -26254.252 -528.67735 0 Loop time of 4.74502 on 1 procs for 495 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.118046407 -528.677353259 -528.677353259 Force two-norm initial, final = 42450.7 22.6054 Force max component initial, final = 38396 20.812 Final line search alpha, max atom move = 5.86539e-08 1.2207e-06 Iterations, force evaluations = 495 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7192 | 3.7192 | 3.7192 | 0.0 | 78.38 Neigh | 0.37636 | 0.37636 | 0.37636 | 0.0 | 7.93 Comm | 0.20542 | 0.20542 | 0.20542 | 0.0 | 4.33 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.0049696 | 0.0049696 | 0.0049696 | 0.0 | 0.10 Other | | 0.4389 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 784 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 : 54486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54486 -526.73305 -526.73305 -9971.3627 -4349.9841 -4819.7843 -20744.32 -526.73305 0 54500 -526.73307 -526.73307 -133261.44 -25222.817 -81471.517 -293090 -526.73307 0 54600 -526.7335 -526.7335 -60071.122 -23343.358 -25314.553 -131555.46 -526.7335 0 54700 -526.7336 -526.7336 -52402.772 -20324.291 -22234.18 -114649.85 -526.7336 0 54728 -526.73361 -526.73361 -11192.252 -5870.7875 -4084.9472 -23621.021 -526.73361 0 Loop time of 3.0821 on 1 procs for 242 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.733049506 -526.733608233 -526.733608233 Force two-norm initial, final = 17.2635 23.3612 Force max component initial, final = 16.4401 18.719 Final line search alpha, max atom move = 6.52115e-08 1.22069e-06 Iterations, force evaluations = 242 5123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4285 | 2.4285 | 2.4285 | 0.0 | 78.79 Neigh | 0.18559 | 0.18559 | 0.18559 | 0.0 | 6.02 Comm | 0.10634 | 0.10634 | 0.10634 | 0.0 | 3.45 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.0028424 | 0.0028424 | 0.0028424 | 0.0 | 0.09 Other | | 0.3587 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 336 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 : 54728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54728 -526.62331 -526.62331 -1279355 -2879267.6 -197180.7 -761616.85 -526.62331 0 54800 -526.80392 -526.80392 -24629.945 -27063.529 -22404.457 -24421.85 -526.80392 0 54900 -526.80398 -526.80398 -17617.494 -2851.6351 -9561.6416 -40439.204 -526.80398 0 55000 -526.804 -526.804 -11479.787 -6289.7487 -2471.7297 -25677.882 -526.804 0 55016 -526.804 -526.804 -14731.173 -6831.5167 -4398.8842 -32963.117 -526.804 0 Loop time of 3.58093 on 1 procs for 288 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.623314567 -526.803997325 -526.803997325 Force two-norm initial, final = 2397.13 27.0441 Force max component initial, final = 2281.69 26.1143 Final line search alpha, max atom move = 4.67447e-08 1.2207e-06 Iterations, force evaluations = 288 5808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7519 | 2.7519 | 2.7519 | 0.0 | 76.85 Neigh | 0.2474 | 0.2474 | 0.2474 | 0.0 | 6.91 Comm | 0.17548 | 0.17548 | 0.17548 | 0.0 | 4.90 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.0032499 | 0.0032499 | 0.0032499 | 0.0 | 0.09 Other | | 0.4027 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 360 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 : 55016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55016 -523.34 -523.34 -22236413 -48207321 -5542034.5 -12959883 -523.34 0 55100 -527.78181 -527.78181 -4470.4422 -4523.6804 5411.5573 -14299.204 -527.78181 0 55115 -527.78181 -527.78181 -17943.34 -11785.949 -5035.3278 -37008.742 -527.78181 0 Loop time of 0.802817 on 1 procs for 99 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -523.340003911 -527.781807303 -527.781807303 Force two-norm initial, final = 40369 31.212 Force max component initial, final = 38192.7 29.3093 Final line search alpha, max atom move = 9.84298e-08 2.88491e-06 Iterations, force evaluations = 99 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63063 | 0.63063 | 0.63063 | 0.0 | 78.55 Neigh | 0.042698 | 0.042698 | 0.042698 | 0.0 | 5.32 Comm | 0.024411 | 0.024411 | 0.024411 | 0.0 | 3.04 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.024804 | 0.024804 | 0.024804 | 0.0 | 3.09 Other | | 0.08026 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 114 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 : 55115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55115 -526.75094 -526.75094 -15613.085 -6946.1252 -4518.6561 -35374.474 -526.75094 0 55200 -526.75095 -526.75095 -14452.811 -3356.8518 -7191.2182 -32810.363 -526.75095 0 55218 -526.75095 -526.75095 -12464.785 -12860 3882.8319 -28417.188 -526.75095 0 Loop time of 0.974366 on 1 procs for 103 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.750939962 -526.750948244 -526.750948244 Force two-norm initial, final = 28.9719 24.9887 Force max component initial, final = 28.0167 22.5065 Final line search alpha, max atom move = 5.42377e-08 1.2207e-06 Iterations, force evaluations = 103 2215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75494 | 0.75494 | 0.75494 | 0.0 | 77.48 Neigh | 0.068056 | 0.068056 | 0.068056 | 0.0 | 6.98 Comm | 0.031236 | 0.031236 | 0.031236 | 0.0 | 3.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.0011454 | 0.0011454 | 0.0011454 | 0.0 | 0.12 Other | | 0.119 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 168 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 : 55218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55218 -526.77993 -526.77993 -12599.394 -12993.628 3597.2663 -28401.821 -526.77993 0 55300 -526.77994 -526.77994 -13862.219 -11276.572 881.47833 -31191.562 -526.77994 0 55400 -526.77996 -526.77996 -12047.996 -1886.4926 -7074.2989 -27183.197 -526.77996 0 55500 -529.42256 -529.42256 -140188.12 -137217.88 -12305.947 -271040.53 -529.42256 0 55600 -529.42481 -529.42481 7008.4193 -4089.1675 4746.6513 20367.774 -529.42481 0 55700 -529.42491 -529.42491 -50460.052 -22705.221 -22549.298 -106125.64 -529.42491 0 55717 -529.42544 -529.42544 -52136.86 -28372.678 -20147.072 -107890.83 -529.42544 0 Loop time of 5.99501 on 1 procs for 499 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.77992761 -529.425438516 -529.425441914 Force two-norm initial, final = 24.9946 92.2147 Force max component initial, final = 22.4943 85.7417 Final line search alpha, max atom move = 2.19461e-08 1.88169e-06 Iterations, force evaluations = 499 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7721 | 4.7721 | 4.7721 | 0.0 | 79.60 Neigh | 0.42646 | 0.42646 | 0.42646 | 0.0 | 7.11 Comm | 0.20656 | 0.20656 | 0.20656 | 0.0 | 3.45 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.00 Modify | 0.005549 | 0.005549 | 0.005549 | 0.0 | 0.09 Other | | 0.5841 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 682 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 : 55717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55717 -528.30824 -528.30824 37408.48 -27394.52 59652.879 79967.081 -528.30824 0 55800 -529.63945 -529.63945 -11752.145 3779.5196 -16241.526 -22794.429 -529.63945 0 55900 -529.6395 -529.6395 -16231.094 3154.6366 -22215.862 -29632.057 -529.6395 0 55902 -529.6395 -529.6395 -16230.479 3154.8508 -22215.583 -29630.703 -529.6395 0 Loop time of 1.88919 on 1 procs for 185 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.308238588 -529.639497052 -529.639497052 Force two-norm initial, final = 91.4122 30.1895 Force max component initial, final = 62.9016 23.3095 Final line search alpha, max atom move = 5.23693e-08 1.2207e-06 Iterations, force evaluations = 185 3594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4562 | 1.4562 | 1.4562 | 0.0 | 77.08 Neigh | 0.12267 | 0.12267 | 0.12267 | 0.0 | 6.49 Comm | 0.09874 | 0.09874 | 0.09874 | 0.0 | 5.23 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.0020175 | 0.0020175 | 0.0020175 | 0.0 | 0.11 Other | | 0.2095 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 210 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 : 55902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55902 -525.37122 -525.37122 -1643155.3 -1146148.3 -253144.75 -3530172.8 -525.37122 0 56000 -525.38799 -525.38799 -46283.876 -24973.838 -15676.259 -98201.532 -525.38799 0 56100 -525.38809 -525.38809 -65506.753 -19509.667 -36126.683 -140883.91 -525.38809 0 56200 -525.38859 -525.38859 -12461.355 -10449.822 -3916.5532 -23017.689 -525.38859 0 56300 -525.38868 -525.38868 -1496.0283 -914.18471 -4927.0859 1353.1857 -525.38868 0 56400 -525.38882 -525.38882 -5679.8172 -2700.8072 -6376.5273 -7962.1171 -525.38882 0 56413 -525.38882 -525.38882 -2903.6554 -4392.7794 -2572.1869 -1746 -525.38882 0 Loop time of 6.97257 on 1 procs for 511 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.371218223 -525.38882449 -525.388824499 Force two-norm initial, final = 3081.34 5.60163 Force max component initial, final = 2777.22 3.4558 Final line search alpha, max atom move = 1.56704e-07 5.41538e-07 Iterations, force evaluations = 511 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6309 | 5.6309 | 5.6309 | 0.0 | 80.76 Neigh | 0.41169 | 0.41169 | 0.41169 | 0.0 | 5.90 Comm | 0.24082 | 0.24082 | 0.24082 | 0.0 | 3.45 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.0051868 | 0.0051868 | 0.0051868 | 0.0 | 0.07 Other | | 0.6838 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 585 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 : 56413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56413 -528.67756 -528.67756 -1112.2875 -1985.4193 -3755.2215 2403.7784 -528.67756 0 56500 -528.67761 -528.67761 -23579.727 -13590.538 -9880.1004 -47268.544 -528.67761 0 56600 -528.67791 -528.67791 -1002.2707 -2105.3182 -3328.7684 2427.2744 -528.67791 0 56700 -528.67812 -528.67812 1044.5766 -3573.3789 -156.70608 6863.8149 -528.67812 0 56800 -528.68007 -528.68007 -34078.65 -18987.039 -11144.064 -72104.848 -528.68007 0 56900 -528.6801 -528.6801 -39543.722 -18771.71 -15726.269 -84133.188 -528.6801 0 56914 -528.68012 -528.68012 -560.70758 303.11823 -4000.4001 2015.1591 -528.68012 0 Loop time of 5.13793 on 1 procs for 501 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.677562657 -528.680119026 -528.680119047 Force two-norm initial, final = 4.85143 4.52139 Force max component initial, final = 2.95414 3.14665 Final line search alpha, max atom move = 6.00942e-08 1.89095e-07 Iterations, force evaluations = 501 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1232 | 4.1232 | 4.1232 | 0.0 | 80.25 Neigh | 0.24779 | 0.24779 | 0.24779 | 0.0 | 4.82 Comm | 0.20047 | 0.20047 | 0.20047 | 0.0 | 3.90 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.02057 | 0.02057 | 0.02057 | 0.0 | 0.40 Other | | 0.5457 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 472 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 : 56914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56914 -528.86392 -528.86392 4600920.8 2742609.7 1145212.8 9914939.9 -528.86392 0 57000 -529.82563 -529.82563 -713.81629 260.64441 -4490.7059 2088.6126 -529.82563 0 57100 -529.82565 -529.82565 -11120.234 -6094.0365 -6240.748 -21025.919 -529.82565 0 57200 -529.82568 -529.82568 -11944.971 9908.6606 -22759.151 -22984.422 -529.82568 0 57300 -529.82571 -529.82571 -17783.653 -7339.289 -10225.559 -35786.112 -529.82571 0 57400 -529.82573 -529.82573 -13572.677 -10050.301 -4184.6657 -26483.065 -529.82573 0 57413 -529.82573 -529.82573 -4705.3461 -6498.1186 -687.93309 -6929.9865 -529.82573 0 Loop time of 5.27133 on 1 procs for 499 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.863924048 -529.825727978 -529.825728178 Force two-norm initial, final = 8572.96 8.23559 Force max component initial, final = 7796.7 5.44949 Final line search alpha, max atom move = 2.2467e-08 1.22434e-07 Iterations, force evaluations = 499 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2128 | 4.2128 | 4.2128 | 0.0 | 79.92 Neigh | 0.29765 | 0.29765 | 0.29765 | 0.0 | 5.65 Comm | 0.18482 | 0.18482 | 0.18482 | 0.0 | 3.51 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.0058596 | 0.0058596 | 0.0058596 | 0.0 | 0.11 Other | | 0.57 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 473 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 : 57413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57413 -528.69903 -528.69903 -2481.2896 -4525.9346 -674.56489 -2243.3692 -528.69903 0 57500 -528.69905 -528.69905 -6087.8284 -1054.944 -7045.5396 -10163.002 -528.69905 0 57600 -528.69907 -528.69907 295.11733 3098.187 -6155.9707 3943.1356 -528.69907 0 57700 -528.6991 -528.6991 -30168.651 -13957.759 -13113.679 -63434.517 -528.6991 0 57800 -528.70138 -528.70138 -2638.3872 -1062.0705 -1624.7809 -5228.3103 -528.70138 0 57873 -528.70141 -528.70141 -2324.6272 -1689.1637 -729.50939 -4555.2087 -528.70141 0 Loop time of 6.20715 on 1 procs for 460 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.699031427 -528.701405491 -528.701405491 Force two-norm initial, final = 5.00806 5.19422 Force max component initial, final = 3.55917 3.57819 Final line search alpha, max atom move = 1.70575e-07 6.10349e-07 Iterations, force evaluations = 460 9339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.965 | 4.965 | 4.965 | 0.0 | 79.99 Neigh | 0.40532 | 0.40532 | 0.40532 | 0.0 | 6.53 Comm | 0.2172 | 0.2172 | 0.2172 | 0.0 | 3.50 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.0089579 | 0.0089579 | 0.0089579 | 0.0 | 0.14 Other | | 0.6105 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 536 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 : 57873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57873 -520.69341 -520.69341 7831378 5438573.2 1182719.5 16872841 -520.69341 0 57900 -525.3963 -525.3963 -144131.6 -163284.95 56581.371 -325691.22 -525.3963 0 58000 -525.48823 -525.48823 -27200.025 40271.039 -56610.473 -65260.641 -525.48823 0 58062 -525.48866 -525.48866 -9467.441 2972.988 -9929.958 -21445.353 -525.48866 0 Loop time of 1.81042 on 1 procs for 189 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.693405432 -525.488662872 -525.488662872 Force two-norm initial, final = 14694.4 21.0152 Force max component initial, final = 13258.5 16.8546 Final line search alpha, max atom move = 7.24255e-08 1.2207e-06 Iterations, force evaluations = 189 3361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4416 | 1.4416 | 1.4416 | 0.0 | 79.63 Neigh | 0.12006 | 0.12006 | 0.12006 | 0.0 | 6.63 Comm | 0.054862 | 0.054862 | 0.054862 | 0.0 | 3.03 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.002044 | 0.002044 | 0.002044 | 0.0 | 0.11 Other | | 0.1918 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 252 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 : 58062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58062 -524.06497 -524.06497 13571079 128486.12 12094122 28490629 -524.06497 0 58100 -525.33955 -525.33955 47621.673 227578.32 -266445.63 181732.33 -525.33955 0 58179 -525.34521 -525.34521 -1865.5548 -2500.2101 -71.680636 -3024.7736 -525.34521 0 Loop time of 1.21826 on 1 procs for 117 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.064974981 -525.345211029 -525.345211029 Force two-norm initial, final = 25558.1 4.78688 Force max component initial, final = 22393.3 2.37756 Final line search alpha, max atom move = 2.56707e-07 6.10337e-07 Iterations, force evaluations = 117 2255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96997 | 0.96997 | 0.96997 | 0.0 | 79.62 Neigh | 0.088995 | 0.088995 | 0.088995 | 0.0 | 7.31 Comm | 0.037877 | 0.037877 | 0.037877 | 0.0 | 3.11 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.0014582 | 0.0014582 | 0.0014582 | 0.0 | 0.12 Other | | 0.1199 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 163 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58179 -528.49948 -528.49948 3997.3042 -2379.8646 4900.2358 9471.5413 -528.49948 0 58200 -528.49948 -528.49948 -3313.0429 -376.38986 -2785.7836 -6776.9553 -528.49948 0 58300 -528.49971 -528.49971 -13180.466 -5538.8655 -5394.5218 -28608.011 -528.49971 0 58400 -528.49971 -528.49971 3597.1701 770.47103 1513.8662 8507.1732 -528.49971 0 58500 -528.49974 -528.49974 -1131.0175 -1863.5902 364.60741 -1894.0697 -528.49974 0 58600 -528.49975 -528.49975 -2495.9413 322.90076 -2763.7404 -5046.9844 -528.49975 0 58641 -528.49975 -528.49975 -3222.3294 1567.1013 -4670.2906 -6563.7987 -528.49975 0 Loop time of 5.90079 on 1 procs for 462 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.499482394 -528.49975218 -528.499752185 Force two-norm initial, final = 8.82408 7.4843 Force max component initial, final = 7.44501 5.15929 Final line search alpha, max atom move = 1.00687e-07 5.19474e-07 Iterations, force evaluations = 462 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4602 | 4.4602 | 4.4602 | 0.0 | 75.59 Neigh | 0.5251 | 0.5251 | 0.5251 | 0.0 | 8.90 Comm | 0.31935 | 0.31935 | 0.31935 | 0.0 | 5.41 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.005758 | 0.005758 | 0.005758 | 0.0 | 0.10 Other | | 0.5902 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 754 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 : 58641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58641 -528.36949 -528.36949 -3003.5397 1774.1536 -4819.523 -5965.2498 -528.36949 0 58700 -528.3695 -528.3695 -2313.8929 -3488.9122 1067.8853 -4520.6517 -528.3695 0 58800 -528.36967 -528.36967 -10303.815 -1770.6944 -6973.353 -22167.397 -528.36967 0 58813 -528.36967 -528.36967 -3329.7706 -3183.0415 -5.9645117 -6800.3059 -528.36967 0 Loop time of 1.75931 on 1 procs for 172 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.369487289 -528.369668724 -528.369668724 Force two-norm initial, final = 7.26589 6.84942 Force max component initial, final = 4.68893 5.34524 Final line search alpha, max atom move = 1.14186e-07 6.10352e-07 Iterations, force evaluations = 172 3777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3451 | 1.3451 | 1.3451 | 0.0 | 76.46 Neigh | 0.12543 | 0.12543 | 0.12543 | 0.0 | 7.13 Comm | 0.083166 | 0.083166 | 0.083166 | 0.0 | 4.73 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Modify | 0.0018992 | 0.0018992 | 0.0018992 | 0.0 | 0.11 Other | | 0.2036 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 265 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 : 58813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58813 -523.69979 -523.69979 13506813 479036.62 12045834 27995567 -523.69979 0 58900 -524.95714 -524.95714 -1094.9341 -1188.5095 -216.28618 -1880.0068 -524.95714 0 58908 -524.95714 -524.95714 -2741.8444 -874.77054 -2087.9819 -5262.7809 -524.95714 0 Loop time of 1.35115 on 1 procs for 95 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.699791354 -524.957144368 -524.957144368 Force two-norm initial, final = 25179.4 5.97679 Force max component initial, final = 22005.7 4.13702 Final line search alpha, max atom move = 1.47486e-07 6.10151e-07 Iterations, force evaluations = 95 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0886 | 1.0886 | 1.0886 | 0.0 | 80.57 Neigh | 0.07128 | 0.07128 | 0.07128 | 0.0 | 5.28 Comm | 0.056774 | 0.056774 | 0.056774 | 0.0 | 4.20 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.08 Other | | 0.1334 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 142 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58908 -528.03169 -528.03169 21160.614 36628.666 18887.723 7965.4537 -528.03169 0 59000 -528.03202 -528.03202 -30327.085 3511.8721 10226.891 -104720.02 -528.03202 0 59100 -528.03381 -528.03381 -43428.648 -20907.886 5482.157 -114860.21 -528.03381 0 59200 -528.03411 -528.03411 -38440.505 38939.803 -64829.262 -89432.055 -528.03411 0 59247 -528.03415 -528.03415 -6873.0472 12349.617 -13291.029 -19677.729 -528.03415 0 Loop time of 3.14106 on 1 procs for 339 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.031686834 -528.034148883 -528.034148883 Force two-norm initial, final = 34.1416 23.0833 Force max component initial, final = 28.7938 15.4711 Final line search alpha, max atom move = 7.89024e-08 1.2207e-06 Iterations, force evaluations = 339 6545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3546 | 2.3546 | 2.3546 | 0.0 | 74.96 Neigh | 0.23008 | 0.23008 | 0.23008 | 0.0 | 7.32 Comm | 0.10844 | 0.10844 | 0.10844 | 0.0 | 3.45 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.0037088 | 0.0037088 | 0.0037088 | 0.0 | 0.12 Other | | 0.4441 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 510 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 : 59247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59247 -527.82601 -527.82601 -10452.551 5780.4267 -16863.016 -20275.064 -527.82601 0 59300 -527.82603 -527.82603 -16544.513 -6380.1686 -9399.4075 -33853.962 -527.82603 0 59400 -527.82673 -527.82673 -15590.789 -5317.9102 -9378.6379 -32075.819 -527.82673 0 59500 -527.82675 -527.82675 -27734.065 -34483.688 10450.113 -59168.619 -527.82675 0 59600 -527.82678 -527.82678 -39043.836 -54616.537 21828.404 -84343.374 -527.82678 0 59700 -527.82681 -527.82681 -3418.5721 -6745.1431 1746.3144 -5256.8875 -527.82681 0 59722 -527.82682 -527.82682 4290.1423 9233.8614 -8277.588 11914.153 -527.82682 0 Loop time of 5.43242 on 1 procs for 475 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.826009263 -527.8268204 -527.826820396 Force two-norm initial, final = 23.2214 14.0572 Force max component initial, final = 15.9403 9.36582 Final line search alpha, max atom move = 2.76049e-08 2.58542e-07 Iterations, force evaluations = 475 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3392 | 4.3392 | 4.3392 | 0.0 | 79.88 Neigh | 0.31005 | 0.31005 | 0.31005 | 0.0 | 5.71 Comm | 0.27234 | 0.27234 | 0.27234 | 0.0 | 5.01 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0055439 | 0.0055439 | 0.0055439 | 0.0 | 0.10 Other | | 0.505 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 579 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 : 59722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59722 -527.60971 -527.60971 4697.3658 8712.574 -8266.3379 13645.861 -527.60971 0 59800 -527.60995 -527.60995 11329.166 9316.4215 -3518.7501 28189.825 -527.60995 0 59900 -527.60999 -527.60999 -39686.994 -7457.5241 -27058.418 -84545.039 -527.60999 0 60000 -527.61007 -527.61007 -133288.56 -80603.579 -27451.11 -291810.99 -527.61007 0 60065 -527.6101 -527.6101 -12589.801 -15421.016 2539.5428 -24887.931 -527.6101 0 Loop time of 3.10623 on 1 procs for 343 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.609705764 -527.610096908 -527.610096908 Force two-norm initial, final = 14.8812 24.4994 Force max component initial, final = 10.7277 19.5646 Final line search alpha, max atom move = 6.23933e-08 1.2207e-06 Iterations, force evaluations = 343 7105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4552 | 2.4552 | 2.4552 | 0.0 | 79.04 Neigh | 0.1504 | 0.1504 | 0.1504 | 0.0 | 4.84 Comm | 0.119 | 0.119 | 0.119 | 0.0 | 3.83 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.00 Modify | 0.0038393 | 0.0038393 | 0.0038393 | 0.0 | 0.12 Other | | 0.3777 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 379 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 : 60065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60065 -527.38722 -527.38722 -12147.907 -15972.594 2593.082 -23064.21 -527.38722 0 60100 -527.38723 -527.38723 -14673.478 -14297.569 -1096.226 -28626.639 -527.38723 0 60200 -527.3873 -527.3873 -14938.375 -13892.34 -1696.6252 -29226.161 -527.3873 0 60300 -527.38736 -527.38736 -179840.57 -125149.43 -20191.436 -394180.86 -527.38736 0 60357 -527.38744 -527.38744 -13152.152 -15804.371 1703.3145 -25355.4 -527.38744 0 Loop time of 3.28423 on 1 procs for 292 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.387219593 -527.387439446 -527.387439446 Force two-norm initial, final = 23.6665 25.0807 Force max component initial, final = 18.1313 19.932 Final line search alpha, max atom move = 6.12433e-08 1.2207e-06 Iterations, force evaluations = 292 6091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5759 | 2.5759 | 2.5759 | 0.0 | 78.43 Neigh | 0.19413 | 0.19413 | 0.19413 | 0.0 | 5.91 Comm | 0.12421 | 0.12421 | 0.12421 | 0.0 | 3.78 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.0033398 | 0.0033398 | 0.0033398 | 0.0 | 0.10 Other | | 0.3865 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 339 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 : 60357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60357 -527.17091 -527.17091 11048.301 -13476.289 18373.462 28247.73 -527.17091 0 60400 -527.171 -527.171 -119755.81 -60871.302 -37444.541 -260951.57 -527.171 0 60500 -527.17518 -527.17518 -113111.79 30639.13 -126300.32 -243674.19 -527.17518 0 60600 -527.17584 -527.17584 -6228.3802 -3879.5865 -6294.1676 -8511.3864 -527.17584 0 60700 -527.17612 -527.17612 -3686.0342 -7115.8471 -839.4514 -3102.804 -527.17612 0 60800 -527.17667 -527.17667 -14024.738 -20418.179 4796.6561 -26452.689 -527.17667 0 60845 -527.17689 -527.17689 -26198.949 875.83876 -26224.195 -53248.49 -527.17689 0 Loop time of 5.08594 on 1 procs for 488 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.170906585 -527.176887115 -527.176887545 Force two-norm initial, final = 33.388 49.1017 Force max component initial, final = 22.2059 41.8537 Final line search alpha, max atom move = 2.86107e-08 1.19746e-06 Iterations, force evaluations = 488 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9505 | 3.9505 | 3.9505 | 0.0 | 77.67 Neigh | 0.40032 | 0.40032 | 0.40032 | 0.0 | 7.87 Comm | 0.18901 | 0.18901 | 0.18901 | 0.0 | 3.72 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.01 Modify | 0.0057595 | 0.0057595 | 0.0057595 | 0.0 | 0.11 Other | | 0.5401 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 668 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 : 60845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60845 -522.07285 -522.07285 -10061759 -8209943.9 -16419648 -5555686.9 -522.07285 0 60900 -523.74279 -523.74279 -1293049.2 336592.78 834539.04 -5050279.5 -523.74279 0 61000 -528.95155 -528.95155 -1603072.1 -759180.23 -1243747.9 -2806288.3 -528.95155 0 61100 -528.96888 -528.96888 -26710.523 -7955.0371 19460.599 -91637.131 -528.96888 0 61173 -528.96903 -528.96903 -11504.727 -5014.7997 -702.08952 -28797.293 -528.96903 0 Loop time of 2.82274 on 1 procs for 328 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.072850861 -528.969034677 -528.969034677 Force two-norm initial, final = 15298.6 25.1226 Force max component initial, final = 12907 22.6568 Final line search alpha, max atom move = 5.38774e-08 1.22069e-06 Iterations, force evaluations = 328 5877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1604 | 2.1604 | 2.1604 | 0.0 | 76.53 Neigh | 0.27969 | 0.27969 | 0.27969 | 0.0 | 9.91 Comm | 0.087818 | 0.087818 | 0.087818 | 0.0 | 3.11 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.0031693 | 0.0031693 | 0.0031693 | 0.0 | 0.11 Other | | 0.2916 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 429 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 : 61173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61173 -520.09722 -520.09722 -17526197 -2939933.2 -12232772 -37405884 -520.09722 0 61200 -528.66146 -528.66146 200379.29 1559581 -1542397.2 583954.03 -528.66146 0 61300 -528.71461 -528.71461 -62161.29 -8187.0967 -50663.244 -127633.53 -528.71461 0 61353 -528.71472 -528.71472 -14802.401 -20642.142 1177.2023 -24942.262 -528.71472 0 Loop time of 1.53228 on 1 procs for 180 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.097217989 -528.714723903 -528.714723903 Force two-norm initial, final = 32674.6 26.9814 Force max component initial, final = 29423.5 19.616 Final line search alpha, max atom move = 6.22299e-08 1.2207e-06 Iterations, force evaluations = 180 3359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2276 | 1.2276 | 1.2276 | 0.0 | 80.12 Neigh | 0.091874 | 0.091874 | 0.091874 | 0.0 | 6.00 Comm | 0.051293 | 0.051293 | 0.051293 | 0.0 | 3.35 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.0018647 | 0.0018647 | 0.0018647 | 0.0 | 0.12 Other | | 0.1596 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 189 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 : 61353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61353 -526.65096 -526.65096 11078.661 -15505.194 19132.544 29608.631 -526.65096 0 61400 -526.65118 -526.65118 -316587.53 -277113.65 23432.515 -696081.46 -526.65118 0 61478 -526.65171 -526.65171 -46062.824 -53617.264 12535.724 -97106.932 -526.65171 0 Loop time of 0.991837 on 1 procs for 125 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 = -526.650955799 -526.651705491 -526.651705491 Force two-norm initial, final = 35.2132 93.6638 Force max component initial, final = 23.2844 76.3648 Final line search alpha, max atom move = 3.19703e-08 2.44141e-06 Iterations, force evaluations = 125 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77339 | 0.77339 | 0.77339 | 0.0 | 77.98 Neigh | 0.077365 | 0.077365 | 0.077365 | 0.0 | 7.80 Comm | 0.037724 | 0.037724 | 0.037724 | 0.0 | 3.80 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.001368 | 0.001368 | 0.001368 | 0.0 | 0.14 Other | | 0.102 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 192 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 : 61478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61478 -518.40366 -518.40366 -5806733.8 -3082177.6 -10971670 -3366353.8 -518.40366 0 61500 -528.45739 -528.45739 -1267095.3 -1258801.4 2316517.7 -4859002.3 -528.45739 0 61600 -528.48845 -528.48845 -178546.48 -65186.426 -144204.74 -326248.28 -528.48845 0 61700 -528.48918 -528.48918 -32000.229 -11288.537 -5660.7071 -79051.444 -528.48918 0 61800 -528.49279 -528.49279 171571.39 48420.021 365052.94 101241.23 -528.49279 0 61900 -528.49334 -528.49334 12557.68 4819.7084 12819.479 20033.852 -528.49334 0 62000 -528.49369 -528.49369 -8719.1446 -2213.9417 -2782.0123 -21161.48 -528.49369 0 62017 -528.49369 -528.49369 -8713.9023 -2211.7896 -2779.5991 -21150.318 -528.49369 0 Loop time of 6.32401 on 1 procs for 539 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -518.403656537 -528.493690691 -528.493690691 Force two-norm initial, final = 9493.29 20.5364 Force max component initial, final = 8628.16 16.6219 Final line search alpha, max atom move = 7.34393e-08 1.2207e-06 Iterations, force evaluations = 539 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7516 | 4.7516 | 4.7516 | 0.0 | 75.14 Neigh | 0.54761 | 0.54761 | 0.54761 | 0.0 | 8.66 Comm | 0.26827 | 0.26827 | 0.26827 | 0.0 | 4.24 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.0059643 | 0.0059643 | 0.0059643 | 0.0 | 0.09 Other | | 0.7503 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 768 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 : 62017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62017 -526.51987 -526.51987 8278.2335 -242.52969 1007.7051 24069.525 -526.51987 0 62100 -526.52001 -526.52001 -14510.361 -16130.049 -884.6129 -26516.421 -526.52001 0 62200 -526.52051 -526.52051 -14276.055 -19973.707 3321.7489 -26176.207 -526.52051 0 62296 -526.52059 -526.52059 -13455.827 -16882.062 862.02592 -24347.444 -526.52059 0 Loop time of 2.91867 on 1 procs for 279 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.519869976 -526.520587931 -526.520587931 Force two-norm initial, final = 19.834 25.3679 Force max component initial, final = 18.9178 19.1351 Final line search alpha, max atom move = 6.37939e-08 1.2207e-06 Iterations, force evaluations = 279 5632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3185 | 2.3185 | 2.3185 | 0.0 | 79.44 Neigh | 0.17146 | 0.17146 | 0.17146 | 0.0 | 5.87 Comm | 0.10661 | 0.10661 | 0.10661 | 0.0 | 3.65 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.0029895 | 0.0029895 | 0.0029895 | 0.0 | 0.10 Other | | 0.319 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 307 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 : 62296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62296 -523.10872 -523.10872 5773633.2 14104240 18254.979 3198404.7 -523.10872 0 62300 -523.23769 -523.23769 1185150.9 4737344.6 174395.45 -1356287.5 -523.23769 0 62400 -523.66117 -523.66117 -4138872.5 -7077817.8 9333858.9 -14672659 -523.66117 0 62500 -527.4058 -527.4058 18194.875 30915.619 -2150.9237 25819.929 -527.4058 0 62600 -527.40597 -527.40597 -12750.598 0.7590822 -9082.1296 -29170.423 -527.40597 0 62700 -527.4068 -527.4068 -6224.765 10890.491 -13441.232 -16123.554 -527.4068 0 62800 -527.40682 -527.40682 2238.4257 9862.4127 -3950.6 803.46445 -527.40682 0 62818 -527.40686 -527.40686 -62336.531 -60426.09 -9157.6095 -117425.89 -527.40686 0 Loop time of 5.93117 on 1 procs for 522 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.108718448 -527.406857386 -527.406857718 Force two-norm initial, final = 11496 106.879 Force max component initial, final = 11085 92.3899 Final line search alpha, max atom move = 2.49362e-08 2.30385e-06 Iterations, force evaluations = 522 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6091 | 4.6091 | 4.6091 | 0.0 | 77.71 Neigh | 0.45138 | 0.45138 | 0.45138 | 0.0 | 7.61 Comm | 0.27036 | 0.27036 | 0.27036 | 0.0 | 4.56 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.0058391 | 0.0058391 | 0.0058391 | 0.0 | 0.10 Other | | 0.5943 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 749 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 : 62818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62818 -519.53633 -519.53633 13331263 6855179.7 25850097 7288512.3 -519.53633 0 62900 -527.46027 -527.46027 -9762.9641 5473.6029 -6431.0368 -28331.458 -527.46027 0 63000 -527.46041 -527.46041 80457.027 6967.5444 128768.48 105635.06 -527.46041 0 63100 -527.46058 -527.46058 -6685.9709 -6361.0142 8584.7358 -22281.634 -527.46058 0 63200 -527.46074 -527.46074 3266.8032 -5805.12 23950.831 -8345.3017 -527.46074 0 63300 -530.48036 -530.48036 -156533.3 225179.32 -635800.44 -58978.773 -530.48036 0 63327 -530.48451 -530.48451 -227457.99 -98082.843 -28038.745 -556252.39 -530.48451 0 Loop time of 4.70618 on 1 procs for 509 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -519.536334066 -530.484512807 -530.484512807 Force two-norm initial, final = 22165.1 458.248 Force max component initial, final = 20336.6 438.43 Final line search alpha, max atom move = 1.1137e-08 4.88281e-06 Iterations, force evaluations = 509 9862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7104 | 3.7104 | 3.7104 | 0.0 | 78.84 Neigh | 0.33859 | 0.33859 | 0.33859 | 0.0 | 7.19 Comm | 0.17124 | 0.17124 | 0.17124 | 0.0 | 3.64 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.0054398 | 0.0054398 | 0.0054398 | 0.0 | 0.12 Other | | 0.4803 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 668 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 : 63327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63327 -528.83535 -528.83535 -269343.72 -119562.85 -108406.88 -580061.45 -528.83535 0 63400 -528.83581 -528.83581 -20174.019 -1566.7026 -30388.207 -28567.147 -528.83581 0 63500 -528.83598 -528.83598 -7519.3454 -12503.144 -8986.9726 -1067.9195 -528.83598 0 63600 -528.83677 -528.83677 -3748.731 5555.4346 -24284.064 7482.4361 -528.83677 0 63700 -528.83723 -528.83723 -528023.61 -255273.49 -176005.24 -1152792.1 -528.83723 0 63800 -528.84095 -528.84095 -29753.996 -16351.935 -21260.268 -51649.785 -528.84095 0 63835 -528.84102 -528.84102 -59760.792 18029.172 -80582.671 -116728.88 -528.84102 0 Loop time of 4.26044 on 1 procs for 508 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.83534826 -528.841018978 -528.841018978 Force two-norm initial, final = 484.898 123.886 Force max component initial, final = 457.652 92.0426 Final line search alpha, max atom move = 2.65247e-08 2.44141e-06 Iterations, force evaluations = 508 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4314 | 3.4314 | 3.4314 | 0.0 | 80.54 Neigh | 0.20606 | 0.20606 | 0.20606 | 0.0 | 4.84 Comm | 0.14991 | 0.14991 | 0.14991 | 0.0 | 3.52 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0049479 | 0.0049479 | 0.0049479 | 0.0 | 0.12 Other | | 0.4679 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 482 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 : 63835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63835 -525.55729 -525.55729 6932115.3 5268243.8 20407721 -4879618.5 -525.55729 0 63900 -526.78084 -526.78084 -714854.38 -185866.45 117112.3 -2075809 -526.78084 0 64000 -530.91046 -530.91046 -542735.37 -284067.32 -224369.13 -1119769.7 -530.91046 0 64100 -530.91099 -530.91099 -14630.656 -11600.62 2682.6653 -34974.014 -530.91099 0 64200 -530.91108 -530.91108 -19356.952 -13310.636 -38.337198 -44721.884 -530.91108 0 64300 -530.9111 -530.9111 -18078.553 -9330.9086 -6581.8383 -38322.913 -530.9111 0 64352 -530.91113 -530.91113 -2103.9124 -4865.562 5311.9514 -6758.1266 -530.91113 0 Loop time of 6.22434 on 1 procs for 517 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.557293268 -530.911130974 -530.911131177 Force two-norm initial, final = 17423 10.3014 Force max component initial, final = 16093.7 5.33548 Final line search alpha, max atom move = 2.12378e-08 1.13314e-07 Iterations, force evaluations = 517 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8651 | 4.8651 | 4.8651 | 0.0 | 78.16 Neigh | 0.43591 | 0.43591 | 0.43591 | 0.0 | 7.00 Comm | 0.24424 | 0.24424 | 0.24424 | 0.0 | 3.92 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.02179 | 0.02179 | 0.02179 | 0.0 | 0.35 Other | | 0.6571 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 640 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 : 64352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64352 -529.16867 -529.16867 -6992.2653 -7657.2871 -14386.835 1067.3262 -529.16867 0 64400 -529.16934 -529.16934 -73052.805 -43533.159 -30412.203 -145213.05 -529.16934 0 64500 -529.16994 -529.16994 -40554.92 -25106.218 -23113.7 -73444.84 -529.16994 0 64600 -529.17041 -529.17041 -80836.028 -47913.818 -31812.482 -162781.78 -529.17041 0 64700 -529.17057 -529.17057 -19667.828 -29226.051 -1938.7072 -27838.726 -529.17057 0 64763 -529.17419 -529.17419 -51830.502 32407.512 -89400.928 -98498.089 -529.17419 0 Loop time of 5.27087 on 1 procs for 411 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.168671189 -529.174188445 -529.174188445 Force two-norm initial, final = 13.7062 117.632 Force max component initial, final = 11.3567 77.7072 Final line search alpha, max atom move = 3.1418e-08 2.44141e-06 Iterations, force evaluations = 411 8062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2915 | 4.2915 | 4.2915 | 0.0 | 81.42 Neigh | 0.20851 | 0.20851 | 0.20851 | 0.0 | 3.96 Comm | 0.18119 | 0.18119 | 0.18119 | 0.0 | 3.44 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.0051804 | 0.0051804 | 0.0051804 | 0.0 | 0.10 Other | | 0.5843 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 336 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 : 64763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64763 -529.37997 -529.37997 -52282.093 32872.631 -89497.42 -100221.49 -529.37997 0 64800 -529.38013 -529.38013 -231894.7 -180464.4 -14781.124 -500438.59 -529.38013 0 64900 -529.3803 -529.3803 -7694.7495 -10139.034 -9923.5442 -3021.67 -529.3803 0 65000 -529.38037 -529.38037 -7690.8688 -10125.046 -9909.1871 -3038.3738 -529.38037 0 65100 -529.38044 -529.38044 -7687.0102 -10111.137 -9894.9074 -3054.9866 -529.38044 0 65200 -529.38051 -529.38051 -61632.191 -33364.467 -29190.923 -122341.18 -529.38051 0 65221 -529.38052 -529.38052 -21351.41 -15990.035 -14770.74 -33293.456 -529.38052 0 Loop time of 4.7602 on 1 procs for 458 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.37997122 -529.380519197 -529.380521401 Force two-norm initial, final = 118.637 32.3123 Force max component initial, final = 79.0759 26.2674 Final line search alpha, max atom move = 1.26408e-08 3.32041e-07 Iterations, force evaluations = 458 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7257 | 3.7257 | 3.7257 | 0.0 | 78.27 Neigh | 0.25628 | 0.25628 | 0.25628 | 0.0 | 5.38 Comm | 0.21215 | 0.21215 | 0.21215 | 0.0 | 4.46 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.016641 | 0.016641 | 0.016641 | 0.0 | 0.35 Other | | 0.5492 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 553 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 : 65221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65221 -529.60038 -529.60038 -21859.994 -15478.432 -14870.122 -35231.428 -529.60038 0 65300 -529.60151 -529.60151 -7537.84 -10313.173 -8292.4919 -4007.8551 -529.60151 0 65400 -529.60168 -529.60168 -1122.2774 -8239.3763 -5185.9341 10058.478 -529.60168 0 65500 -529.60178 -529.60178 -21806.927 -15477.481 -14274.902 -35668.397 -529.60178 0 65600 -529.6098 -529.6098 -3592.5615 -6478.629 -5110.0542 810.99868 -529.6098 0 65700 -529.60985 -529.60985 -35981.091 -26273.277 -10653.378 -71016.619 -529.60985 0 65716 -529.60986 -529.60986 563.6078 9516.7329 -18195.199 10369.289 -529.60986 0 Loop time of 4.33555 on 1 procs for 495 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.600381285 -529.609857531 -529.609857883 Force two-norm initial, final = 33.3981 20.8767 Force max component initial, final = 27.7967 14.3493 Final line search alpha, max atom move = 2.89506e-08 4.15421e-07 Iterations, force evaluations = 495 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5168 | 3.5168 | 3.5168 | 0.0 | 81.12 Neigh | 0.22278 | 0.22278 | 0.22278 | 0.0 | 5.14 Comm | 0.1665 | 0.1665 | 0.1665 | 0.0 | 3.84 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.0055313 | 0.0055313 | 0.0055313 | 0.0 | 0.13 Other | | 0.4238 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 530 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 : 65716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65716 -529.8344 -529.8344 5.3297369 10016.48 -18278.379 8277.8887 -529.8344 0 65800 -529.83466 -529.83466 -23898.331 -10494.803 -16178.514 -45021.675 -529.83466 0 65900 -529.83493 -529.83493 -60542.612 -58277.828 3798.5302 -127148.54 -529.83493 0 66000 -529.83499 -529.83499 -16761.482 -23586.552 3193.4469 -29891.341 -529.83499 0 66100 -529.83502 -529.83502 13128.528 2413.4898 402.2425 36569.85 -529.83502 0 66117 -529.83505 -529.83505 -64879.289 5602.6071 -65244.632 -134995.84 -529.83505 0 Loop time of 5.43938 on 1 procs for 401 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.834399867 -529.83504788 -529.83504788 Force two-norm initial, final = 20.4122 125.918 Force max component initial, final = 14.4046 106.372 Final line search alpha, max atom move = 2.29516e-08 2.44141e-06 Iterations, force evaluations = 401 8309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2928 | 4.2928 | 4.2928 | 0.0 | 78.92 Neigh | 0.33536 | 0.33536 | 0.33536 | 0.0 | 6.17 Comm | 0.21642 | 0.21642 | 0.21642 | 0.0 | 3.98 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.014383 | 0.014383 | 0.014383 | 0.0 | 0.26 Other | | 0.5803 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 411 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 : 66117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66117 -530.05588 -530.05588 -65452.972 6042.1403 -65293.637 -137107.42 -530.05588 0 66158 -530.05591 -530.05591 -13704.503 -20336.416 3185.9607 -23963.052 -530.05591 0 Loop time of 0.624344 on 1 procs for 41 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.055884291 -530.055908568 -530.055908568 Force two-norm initial, final = 127.348 26.2681 Force max component initial, final = 108.039 18.8825 Final line search alpha, max atom move = 6.46473e-08 1.2207e-06 Iterations, force evaluations = 41 869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51449 | 0.51449 | 0.51449 | 0.0 | 82.40 Neigh | 0.023793 | 0.023793 | 0.023793 | 0.0 | 3.81 Comm | 0.011949 | 0.011949 | 0.011949 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.09 Other | | 0.07357 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 65 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66158 -530.265 -530.265 -14390.544 -20187.57 3095.7305 -26079.791 -530.265 0 66200 -530.265 -530.265 -18086.055 -175.18491 -20412.966 -33670.013 -530.265 0 66300 -530.26502 -530.26502 903.1641 -16414.694 11496.925 7627.2615 -530.26502 0 66400 -530.26507 -530.26507 -19979.825 -10204.523 -11525.292 -38209.659 -530.26507 0 66500 -530.26509 -530.26509 -5885.0558 -7949.2785 -2539.5906 -7166.2984 -530.26509 0 66545 -530.26511 -530.26511 -17454.539 -17584.327 -1870.5722 -32908.718 -530.26511 0 Loop time of 4.70152 on 1 procs for 387 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.264997028 -530.265106331 -530.265106331 Force two-norm initial, final = 27.3946 30.1803 Force max component initial, final = 20.5505 25.9308 Final line search alpha, max atom move = 4.70754e-08 1.2207e-06 Iterations, force evaluations = 387 8171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7858 | 3.7858 | 3.7858 | 0.0 | 80.52 Neigh | 0.2208 | 0.2208 | 0.2208 | 0.0 | 4.70 Comm | 0.13868 | 0.13868 | 0.13868 | 0.0 | 2.95 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.02157 | 0.02157 | 0.02157 | 0.0 | 0.46 Other | | 0.5345 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 410 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 : 66545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66545 -530.45521 -530.45521 -18156.003 -17610.334 -1906.4278 -34951.246 -530.45521 0 66600 -530.45521 -530.45521 -2093.1701 -3476.4857 -3583.9302 780.90556 -530.45521 0 66700 -530.45531 -530.45531 -27177.761 -11027.751 -15790.796 -54714.737 -530.45531 0 66800 -530.45533 -530.45533 -2073.5062 -3459.4278 -3470.7809 709.6901 -530.45533 0 66900 -530.45536 -530.45536 -28421.547 -18653.939 -8897.2385 -57713.465 -530.45536 0 67000 -530.45538 -530.45538 -11870.887 887.29785 -15725.175 -20774.784 -530.45538 0 67019 -530.45538 -530.45538 -12578.227 -5536.856 -9683.9273 -22513.898 -530.45538 0 Loop time of 6.22665 on 1 procs for 474 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.455205259 -530.455380366 -530.455380515 Force two-norm initial, final = 31.5748 20.4789 Force max component initial, final = 27.5404 17.7392 Final line search alpha, max atom move = 5.24252e-08 9.29979e-07 Iterations, force evaluations = 474 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0495 | 5.0495 | 5.0495 | 0.0 | 81.10 Neigh | 0.26936 | 0.26936 | 0.26936 | 0.0 | 4.33 Comm | 0.29688 | 0.29688 | 0.29688 | 0.0 | 4.77 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.005899 | 0.005899 | 0.005899 | 0.0 | 0.09 Other | | 0.6047 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 406 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 : 67019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67019 -530.61857 -530.61857 -13271.4 -5753.0353 -9679.4548 -24381.71 -530.61857 0 67100 -530.61859 -530.61859 -30112.308 -19814.658 -8671.3045 -61850.962 -530.61859 0 67200 -530.61862 -530.61862 -18852.398 -12057.228 -7607.8408 -36892.125 -530.61862 0 67300 -530.61959 -530.61959 -141167.96 -223014.31 113240.77 -313730.34 -530.61959 0 67317 -530.61959 -530.61959 -141167.18 -223013.94 113241.02 -313728.61 -530.61959 0 Loop time of 3.7096 on 1 procs for 298 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.618567017 -530.619593928 -530.619593928 Force two-norm initial, final = 21.7974 336.21 Force max component initial, final = 19.2111 247.049 Final line search alpha, max atom move = 1.97646e-08 4.88281e-06 Iterations, force evaluations = 298 6007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9429 | 2.9429 | 2.9429 | 0.0 | 79.33 Neigh | 0.20066 | 0.20066 | 0.20066 | 0.0 | 5.41 Comm | 0.16107 | 0.16107 | 0.16107 | 0.0 | 4.34 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.0036294 | 0.0036294 | 0.0036294 | 0.0 | 0.10 Other | | 0.4012 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 335 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 : 67317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67317 -522.82139 -522.82139 7888604.1 6468339.2 137739.91 17059733 -522.82139 0 67400 -527.50049 -527.50049 -64699.731 -33779.054 -21568.326 -138751.81 -527.50049 0 67500 -527.50069 -527.50069 -15017.168 -9752.5546 -6111.8096 -29187.141 -527.50069 0 67600 -527.50089 -527.50089 -13979.357 -2251.0245 -12461.098 -27225.949 -527.50089 0 67601 -527.50089 -527.50089 -13979.353 -2251.0225 -12461.097 -27225.939 -527.50089 0 Loop time of 3.77335 on 1 procs for 284 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.821388306 -527.500885409 -527.500885409 Force two-norm initial, final = 15122.9 26.5458 Force max component initial, final = 13435.4 21.443 Final line search alpha, max atom move = 5.69278e-08 1.2207e-06 Iterations, force evaluations = 284 5259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.968 | 2.968 | 2.968 | 0.0 | 78.66 Neigh | 0.25828 | 0.25828 | 0.25828 | 0.0 | 6.84 Comm | 0.14293 | 0.14293 | 0.14293 | 0.0 | 3.79 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.0035779 | 0.0035779 | 0.0035779 | 0.0 | 0.09 Other | | 0.4004 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 346 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 : 67601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67601 -530.84815 -530.84815 -4271.3963 5806.0841 -12509.095 -6111.1777 -530.84815 0 67700 -530.84816 -530.84816 294.66533 -830.70284 -2112.5314 3827.2302 -530.84816 0 67800 -530.84827 -530.84827 -1844.4226 -1936.2365 -2510.5136 -1086.5176 -530.84827 0 67900 -530.84829 -530.84829 766.55901 193.47252 -2594.51 4700.7145 -530.84829 0 68000 -530.84829 -530.84829 -437.54108 -1077.6048 -2237.0656 2002.0472 -530.84829 0 68073 -530.8483 -530.8483 -5382.4557 -3764.5951 -3421.4336 -8961.3384 -530.8483 0 Loop time of 5.98602 on 1 procs for 472 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.848152737 -530.848298638 -530.848298681 Force two-norm initial, final = 13.1191 8.33492 Force max component initial, final = 9.85245 7.05765 Final line search alpha, max atom move = 4.15785e-08 2.93447e-07 Iterations, force evaluations = 472 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7464 | 4.7464 | 4.7464 | 0.0 | 79.29 Neigh | 0.26365 | 0.26365 | 0.26365 | 0.0 | 4.40 Comm | 0.26452 | 0.26452 | 0.26452 | 0.0 | 4.42 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0072539 | 0.0072539 | 0.0072539 | 0.0 | 0.12 Other | | 0.704 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 467 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 : 68073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68073 -530.90942 -530.90942 -5730.1042 -4266.0995 -3228.0958 -9696.1173 -530.90942 0 68100 -530.90945 -530.90945 1191.7889 496.24624 -2510.4475 5589.568 -530.90945 0 68200 -530.90946 -530.90946 1040.6891 -1556.9474 -572.14275 5251.1574 -530.90946 0 68300 -530.90948 -530.90948 -5256.2342 -1750.8972 -5341.1237 -8676.6816 -530.90948 0 68400 -530.90949 -530.90949 -25743.958 -17700.551 -5300.5637 -54230.758 -530.90949 0 68500 -530.9095 -530.9095 -1109.8998 -1712.7251 -2033.9216 416.94726 -530.9095 0 68538 -530.90951 -530.90951 -5257.2112 -3149.3698 -3857.0114 -8765.2524 -530.90951 0 Loop time of 4.1862 on 1 procs for 465 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.909419133 -530.909507703 -530.90950784 Force two-norm initial, final = 8.94262 8.19844 Force max component initial, final = 7.63644 6.90302 Final line search alpha, max atom move = 2.50766e-08 1.73104e-07 Iterations, force evaluations = 465 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3269 | 3.3269 | 3.3269 | 0.0 | 79.47 Neigh | 0.18014 | 0.18014 | 0.18014 | 0.0 | 4.30 Comm | 0.1809 | 0.1809 | 0.1809 | 0.0 | 4.32 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.0050621 | 0.0050621 | 0.0050621 | 0.0 | 0.12 Other | | 0.4931 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 505 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 : 68538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68538 -530.9355 -530.9355 -5433.8547 -3636.9193 -3567.6336 -9097.0113 -530.9355 0 68600 -530.93551 -530.93551 -9970.0097 -14811.585 4416.0167 -19514.461 -530.93551 0 Loop time of 0.472499 on 1 procs for 62 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.935501497 -530.935505635 -530.935505635 Force two-norm initial, final = 8.47143 21.7771 Force max component initial, final = 7.16435 15.3686 Final line search alpha, max atom move = 7.94283e-08 1.2207e-06 Iterations, force evaluations = 62 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36603 | 0.36603 | 0.36603 | 0.0 | 77.47 Neigh | 0.038352 | 0.038352 | 0.038352 | 0.0 | 8.12 Comm | 0.018332 | 0.018332 | 0.018332 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.14 Other | | 0.0491 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 102 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 : 68600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68600 -530.92976 -530.92976 -9985.7058 -15252.187 4780.2309 -19485.161 -530.92976 0 68700 -530.92977 -530.92977 -14219.963 -7410.5543 -6754.3741 -28494.96 -530.92977 0 68800 -530.92977 -530.92977 -4304.5665 -1234.8661 -5169.7198 -6509.1136 -530.92977 0 68900 -530.92978 -530.92978 -2518.0816 -5342.7545 496.14805 -2707.6384 -530.92978 0 68967 -530.9298 -530.9298 -4479.8034 200.04049 -6751.3983 -6888.0524 -530.9298 0 Loop time of 3.47323 on 1 procs for 367 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.929764855 -530.929796167 -530.929796167 Force two-norm initial, final = 21.9958 8.42931 Force max component initial, final = 15.3455 5.42459 Final line search alpha, max atom move = 1.12516e-07 6.10351e-07 Iterations, force evaluations = 367 7980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7028 | 2.7028 | 2.7028 | 0.0 | 77.82 Neigh | 0.29704 | 0.29704 | 0.29704 | 0.0 | 8.55 Comm | 0.14059 | 0.14059 | 0.14059 | 0.0 | 4.05 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.0042653 | 0.0042653 | 0.0042653 | 0.0 | 0.12 Other | | 0.3284 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 543 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 : 68967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68967 -531.09846 -531.09846 8285107.3 2085368.4 5520752.1 17249201 -531.09846 0 69000 -531.75036 -531.75036 -503599.1 -325642.68 84030.761 -1269185.4 -531.75036 0 69100 -531.77141 -531.77141 -32854.744 -17926.714 1486.5366 -82124.054 -531.77141 0 69200 -531.77156 -531.77156 -3868.4322 -5874.3552 -306.9778 -5423.9636 -531.77156 0 69300 -531.77158 -531.77158 -4024.2981 -8709.7983 2554.6331 -5917.7291 -531.77158 0 69400 -531.77159 -531.77159 -730.98432 101.74167 -3950.0958 1655.4012 -531.77159 0 69459 -531.77159 -531.77159 -5217.0296 -3763.1718 -3557.5332 -8330.3837 -531.77159 0 Loop time of 4.63791 on 1 procs for 492 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.098461376 -531.771590526 -531.771590679 Force two-norm initial, final = 15128.5 7.93298 Force max component initial, final = 13584.4 6.56081 Final line search alpha, max atom move = 2.33963e-08 1.53499e-07 Iterations, force evaluations = 492 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7548 | 3.7548 | 3.7548 | 0.0 | 80.96 Neigh | 0.30934 | 0.30934 | 0.30934 | 0.0 | 6.67 Comm | 0.14666 | 0.14666 | 0.14666 | 0.0 | 3.16 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.0051851 | 0.0051851 | 0.0051851 | 0.0 | 0.11 Other | | 0.4218 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 662 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 : 69459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69459 -530.85676 -530.85676 -4928.2998 -3980.884 -3044.4515 -7759.5639 -530.85676 0 69500 -530.85679 -530.85679 -7791.3485 -3512.7549 -5754.9086 -14106.382 -530.85679 0 69600 -530.8568 -530.8568 4012.5306 521.78708 -461.35636 11977.161 -530.8568 0 69700 -530.85681 -530.85681 -188.24616 -393.57283 -2864.3157 2693.1501 -530.85681 0 69764 -530.85681 -530.85681 -4066.1179 -5893.6858 -308.02834 -5996.6396 -530.85681 0 Loop time of 2.9924 on 1 procs for 305 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.856764196 -530.856812169 -530.856812169 Force two-norm initial, final = 7.48562 7.00865 Force max component initial, final = 6.11131 4.72275 Final line search alpha, max atom move = 1.29236e-07 6.1035e-07 Iterations, force evaluations = 305 6520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3535 | 2.3535 | 2.3535 | 0.0 | 78.65 Neigh | 0.17543 | 0.17543 | 0.17543 | 0.0 | 5.86 Comm | 0.16033 | 0.16033 | 0.16033 | 0.0 | 5.36 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0038321 | 0.0038321 | 0.0038321 | 0.0 | 0.13 Other | | 0.2991 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 383 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 : 69764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69764 -523.76645 -523.76645 13404147 2583240.5 8950453.1 28678748 -523.76645 0 69800 -527.54919 -527.54919 -21782.197 33122.988 -57609.255 -40860.323 -527.54919 0 69900 -527.54924 -527.54924 -1275.1796 -3711.4762 -262.55148 148.48897 -527.54924 0 70000 -527.54925 -527.54925 -4810.7586 -3702.1638 -3152.6341 -7577.478 -527.54925 0 70100 -527.54926 -527.54926 -8264.1836 -4493.6781 -5128.0121 -15170.861 -527.54926 0 70166 -527.54926 -527.54926 -4465.7573 -5549.4066 -901.95531 -6945.91 -527.54926 0 Loop time of 3.53624 on 1 procs for 402 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.766449333 -527.549261551 -527.549261551 Force two-norm initial, final = 25003.3 7.31961 Force max component initial, final = 22586.5 5.47074 Final line search alpha, max atom move = 1.11565e-07 6.10345e-07 Iterations, force evaluations = 402 8268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7317 | 2.7317 | 2.7317 | 0.0 | 77.25 Neigh | 0.21815 | 0.21815 | 0.21815 | 0.0 | 6.17 Comm | 0.16966 | 0.16966 | 0.16966 | 0.0 | 4.80 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.0045443 | 0.0045443 | 0.0045443 | 0.0 | 0.13 Other | | 0.4121 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 430 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 : 70166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70166 -526.91665 -526.91665 -22421262 -3737314.2 -14971463 -48555009 -526.91665 0 70200 -531.79199 -531.79199 -392774.59 -107286.16 -215861.27 -855176.34 -531.79199 0 70300 -531.7924 -531.7924 -5342.4468 -5845.5995 -1368.804 -8812.9369 -531.7924 0 70400 -531.79251 -531.79251 -20734.052 -9128.5638 -10073.013 -43000.581 -531.79251 0 70500 -531.79254 -531.79254 -13850.938 -18456.847 5121.3663 -28217.332 -531.79254 0 70600 -531.79257 -531.79257 -297.4979 -3477.2206 573.82022 2010.9067 -531.79257 0 70648 -531.79257 -531.79257 -1003.3515 -2503.4175 -998.74226 492.10521 -531.79257 0 Loop time of 3.65004 on 1 procs for 482 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.916654402 -531.792573957 -531.79257396 Force two-norm initial, final = 42232.3 2.44536 Force max component initial, final = 38243.9 1.97162 Final line search alpha, max atom move = 2.70839e-07 5.33991e-07 Iterations, force evaluations = 482 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9111 | 2.9111 | 2.9111 | 0.0 | 79.75 Neigh | 0.21079 | 0.21079 | 0.21079 | 0.0 | 5.78 Comm | 0.13205 | 0.13205 | 0.13205 | 0.0 | 3.62 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.0051618 | 0.0051618 | 0.0051618 | 0.0 | 0.14 Other | | 0.3908 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 567 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 : 70648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70648 -530.67837 -530.67837 169055.33 21890.632 112820.72 372454.65 -530.67837 0 70700 -530.68452 -530.68452 -100101.71 42941.006 -120150.89 -223095.25 -530.68452 0 70800 -530.75502 -530.75502 -138279.52 166093.82 -276840.49 -304091.88 -530.75502 0 70900 -530.76344 -530.76344 -4154.6986 -12450.184 7899.7776 -7913.6896 -530.76344 0 71000 -531.73735 -531.73735 -53733.014 12999.503 -60442.287 -113756.26 -531.73735 0 71006 -531.73735 -531.73735 -53728.709 13001.162 -60440.547 -113746.74 -531.73735 0 Loop time of 3.78528 on 1 procs for 358 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.678366968 -531.737353822 -531.737353822 Force two-norm initial, final = 322.826 119.969 Force max component initial, final = 293.312 89.5541 Final line search alpha, max atom move = 2.72618e-08 2.44141e-06 Iterations, force evaluations = 358 6947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0043 | 3.0043 | 3.0043 | 0.0 | 79.37 Neigh | 0.30071 | 0.30071 | 0.30071 | 0.0 | 7.94 Comm | 0.13872 | 0.13872 | 0.13872 | 0.0 | 3.66 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.017399 | 0.017399 | 0.017399 | 0.0 | 0.46 Other | | 0.324 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 519 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 : 71006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71006 -530.6413 -530.6413 16578.156 23114.717 -13407.074 40026.826 -530.6413 0 71027 -530.64133 -530.64133 -16023.117 -16792.189 2639.2475 -33916.41 -530.64133 0 Loop time of 0.175738 on 1 procs for 21 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 = -530.641302767 -530.641330205 -530.641330205 Force two-norm initial, final = 60.9543 30.6352 Force max component initial, final = 31.5199 26.7081 Final line search alpha, max atom move = 4.57053e-08 1.2207e-06 Iterations, force evaluations = 21 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13445 | 0.13445 | 0.13445 | 0.0 | 76.51 Neigh | 0.015241 | 0.015241 | 0.015241 | 0.0 | 8.67 Comm | 0.0070288 | 0.0070288 | 0.0070288 | 0.0 | 4.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.17 Other | | 0.01871 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 40 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71027 -530.60334 -530.60334 -15740.73 -16894.131 2869.6731 -33197.731 -530.60334 0 71100 -530.60334 -530.60334 -16252.501 -13969.379 -359.48255 -34428.641 -530.60334 0 71117 -530.60334 -530.60334 -4243.4263 -3818.7115 -1113.7316 -7797.8359 -530.60334 0 Loop time of 0.816485 on 1 procs for 90 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 = -530.603339554 -530.603343906 -530.603343906 Force two-norm initial, final = 30.1915 7.37215 Force max component initial, final = 26.1422 6.14055 Final line search alpha, max atom move = 9.93959e-08 6.10345e-07 Iterations, force evaluations = 90 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65524 | 0.65524 | 0.65524 | 0.0 | 80.25 Neigh | 0.044056 | 0.044056 | 0.044056 | 0.0 | 5.40 Comm | 0.029799 | 0.029799 | 0.029799 | 0.0 | 3.65 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.0012169 | 0.0012169 | 0.0012169 | 0.0 | 0.15 Other | | 0.08614 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 111 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 : 71117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71117 -530.57404 -530.57404 6391.6219 20094.378 480.14045 -1399.6525 -530.57404 0 71200 -530.57416 -530.57416 -56674.586 -22130.63 -5148.5333 -142744.59 -530.57416 0 71300 -530.63288 -530.63288 33958.25 70748.798 -95106.696 126232.65 -530.63288 0 71400 -530.63397 -530.63397 -64614.76 -44440.367 -17253.371 -132150.54 -530.63397 0 71500 -530.63589 -530.63589 -256910.62 -98221.262 -113082.29 -559428.3 -530.63589 0 71600 -530.63735 -530.63735 -57991.824 -56617.825 -337.10484 -117020.54 -530.63735 0 71632 -530.63767 -530.63767 -62873.163 -45239.502 -14543.823 -128836.16 -530.63767 0 Loop time of 4.39943 on 1 procs for 515 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.574040347 -530.637670093 -530.637670103 Force two-norm initial, final = 16.8212 116.072 Force max component initial, final = 15.8237 101.578 Final line search alpha, max atom move = 2.39907e-08 2.43693e-06 Iterations, force evaluations = 515 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4745 | 3.4745 | 3.4745 | 0.0 | 78.98 Neigh | 0.26754 | 0.26754 | 0.26754 | 0.0 | 6.08 Comm | 0.19893 | 0.19893 | 0.19893 | 0.0 | 4.52 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.0057902 | 0.0057902 | 0.0057902 | 0.0 | 0.13 Other | | 0.4525 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 592 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 : 71632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71632 -530.55423 -530.55423 -59731.476 -38413.847 -14054.442 -126726.14 -530.55423 0 71700 -530.55425 -530.55425 -5955.2491 -7288.4792 -3049.5031 -7527.7651 -530.55425 0 71800 -530.55433 -530.55433 -16608.22 -17949.072 -530.83816 -31344.749 -530.55433 0 71900 -530.5544 -530.5544 -16519.526 -8167.4519 -10445.611 -30945.515 -530.5544 0 72000 -530.55443 -530.55443 -6211.0329 -5813.8215 -4594.9433 -8224.3338 -530.55443 0 72100 -530.55445 -530.55445 -4970.8962 -6792.931 -2576.2128 -5543.5449 -530.55445 0 72119 -530.55445 -530.55445 -20692.196 -17318.299 -4332.1104 -40426.18 -530.55445 0 Loop time of 3.90682 on 1 procs for 487 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.554233625 -530.554449716 -530.554449712 Force two-norm initial, final = 106.488 35.4371 Force max component initial, final = 99.8957 31.865 Final line search alpha, max atom move = 1.72163e-08 5.48597e-07 Iterations, force evaluations = 487 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1611 | 3.1611 | 3.1611 | 0.0 | 80.91 Neigh | 0.19425 | 0.19425 | 0.19425 | 0.0 | 4.97 Comm | 0.13691 | 0.13691 | 0.13691 | 0.0 | 3.50 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.0055125 | 0.0055125 | 0.0055125 | 0.0 | 0.14 Other | | 0.4089 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 501 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 : 72119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72119 -530.54903 -530.54903 -20513.698 -17186.911 -4345.8728 -40008.309 -530.54903 0 72200 -530.54905 -530.54905 -4538.6993 -1538.0566 -7638.5935 -4439.4479 -530.54905 0 72300 -530.54908 -530.54908 421.02879 -2490.175 -2657.8673 6411.1286 -530.54908 0 72400 -530.54909 -530.54909 -117.14367 -2719.6341 -2847.8156 5216.0187 -530.54909 0 72500 -530.54909 -530.54909 -571.66701 -2913.2575 -3008.0623 4206.3188 -530.54909 0 72591 -530.5492 -530.5492 -5841.6361 -7042.4017 -2869.1518 -7613.3549 -530.5492 0 Loop time of 4.42972 on 1 procs for 472 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.549034712 -530.549202729 -530.54920288 Force two-norm initial, final = 35.1025 8.77465 Force max component initial, final = 31.5361 6.00081 Final line search alpha, max atom move = 2.48998e-08 1.49419e-07 Iterations, force evaluations = 472 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.585 | 3.585 | 3.585 | 0.0 | 80.93 Neigh | 0.24484 | 0.24484 | 0.24484 | 0.0 | 5.53 Comm | 0.14269 | 0.14269 | 0.14269 | 0.0 | 3.22 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.00 Modify | 0.0050719 | 0.0050719 | 0.0050719 | 0.0 | 0.11 Other | | 0.452 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 573 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72591 -530.55594 -530.55594 -6211.9126 -7943.7199 -3104.8531 -7587.1648 -530.55594 0 72600 -530.55597 -530.55597 -83679.928 32247.226 -105413.27 -177873.74 -530.55597 0 72700 -530.55609 -530.55609 11092.182 7751.178 -4978.0825 30503.451 -530.55609 0 72800 -530.55612 -530.55612 -18058.876 -16937.323 -2832.5113 -34406.793 -530.55612 0 72900 -530.55613 -530.55613 -6171.4504 -5431.592 -5122.8559 -7959.9032 -530.55613 0 73000 -530.55638 -530.55638 -1934.6933 -2059.2554 -4519.7593 774.93474 -530.55638 0 73076 -530.55646 -530.55646 -32425.483 -11610.904 -18914.417 -66751.129 -530.55646 0 Loop time of 7.00187 on 1 procs for 485 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.555941551 -530.556456592 -530.556457458 Force two-norm initial, final = 9.27296 56.9152 Force max component initial, final = 6.26127 52.6049 Final line search alpha, max atom move = 4.02287e-07 2.11623e-05 Iterations, force evaluations = 485 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4522 | 5.4522 | 5.4522 | 0.0 | 77.87 Neigh | 0.42672 | 0.42672 | 0.42672 | 0.0 | 6.09 Comm | 0.29022 | 0.29022 | 0.29022 | 0.0 | 4.14 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.02101 | 0.02101 | 0.02101 | 0.0 | 0.30 Other | | 0.8115 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 523 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 : 73076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73076 -530.57551 -530.57551 -32396.697 -11496.638 -19098.468 -66594.984 -530.57551 0 73100 -530.57552 -530.57552 -55008.969 -8708.8779 -40037.222 -116280.81 -530.57552 0 73200 -530.57556 -530.57556 -18747.929 -8892.1245 -10813.68 -36537.983 -530.57556 0 73300 -530.57558 -530.57558 -20471.523 -10909.272 -10099.762 -40405.533 -530.57558 0 73400 -530.5756 -530.5756 -5705.2297 -6584.1675 -2705.6236 -7825.898 -530.5756 0 73500 -530.57567 -530.57567 -1829.0907 366.58835 -6671.9831 818.12257 -530.57567 0 73552 -530.57571 -530.57571 -25046.356 -13815.628 -10629.954 -50693.485 -530.57571 0 Loop time of 4.16632 on 1 procs for 476 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.575512487 -530.575705948 -530.575706024 Force two-norm initial, final = 56.8264 43.0434 Force max component initial, final = 52.4835 39.9489 Final line search alpha, max atom move = 7.7351e-07 3.09008e-05 Iterations, force evaluations = 476 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3259 | 3.3259 | 3.3259 | 0.0 | 79.83 Neigh | 0.20761 | 0.20761 | 0.20761 | 0.0 | 4.98 Comm | 0.18961 | 0.18961 | 0.18961 | 0.0 | 4.55 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0053239 | 0.0053239 | 0.0053239 | 0.0 | 0.13 Other | | 0.4377 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 442 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 : 73552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73552 -530.60836 -530.60836 -25175.927 -13887.414 -10912.499 -50727.867 -530.60836 0 73600 -530.60836 -530.60836 -803.08982 -6797.0935 1297.1403 3090.6837 -530.60836 0 73607 -530.60836 -530.60836 -21874.315 -13338.78 -8830.7431 -43453.422 -530.60836 0 Loop time of 0.896644 on 1 procs for 55 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -530.608356643 -530.608364449 -530.608364449 Force two-norm initial, final = 43.1274 37.1551 Force max component initial, final = 39.9765 34.2437 Final line search alpha, max atom move = 2.50954e-09 8.59362e-08 Iterations, force evaluations = 55 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68408 | 0.68408 | 0.68408 | 0.0 | 76.29 Neigh | 0.031554 | 0.031554 | 0.031554 | 0.0 | 3.52 Comm | 0.027922 | 0.027922 | 0.027922 | 0.0 | 3.11 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.09 Other | | 0.1522 | | | 16.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 46 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 : 73607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73607 -530.65288 -530.65288 -21431.668 -12958.023 -9102.1153 -42234.865 -530.65288 0 73700 -530.6529 -530.6529 4507.1857 -4976.9948 3457.7724 15040.779 -530.6529 0 73800 -530.65297 -530.65297 -12668.039 -1644.4701 -13647.594 -22712.054 -530.65297 0 73854 -530.65298 -530.65298 -25894.461 -14776.467 -10705.736 -52201.179 -530.65298 0 Loop time of 2.529 on 1 procs for 247 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -530.652877626 -530.652980096 -530.652980096 Force two-norm initial, final = 36.2349 44.4098 Force max component initial, final = 33.2834 41.1361 Final line search alpha, max atom move = 2.35407e-09 9.68373e-08 Iterations, force evaluations = 247 5073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9833 | 1.9833 | 1.9833 | 0.0 | 78.42 Neigh | 0.11561 | 0.11561 | 0.11561 | 0.0 | 4.57 Comm | 0.077059 | 0.077059 | 0.077059 | 0.0 | 3.05 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.00 Modify | 0.0030317 | 0.0030317 | 0.0030317 | 0.0 | 0.12 Other | | 0.3499 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 284 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 : 73854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73854 -530.76181 -530.76181 -411283.34 -281912.01 -64534.606 -887403.39 -530.76181 0 73900 -530.77267 -530.77267 -1477108.5 -684640.93 -490830.26 -3255854.3 -530.77267 0 74000 -530.77747 -530.77747 -130528.29 -76728.946 -33187.589 -281668.32 -530.77747 0 74100 -530.77777 -530.77777 -2802.7188 -5241.3679 -2474.3439 -692.44464 -530.77777 0 74200 -530.77779 -530.77779 -15581.277 -4812.2713 -12878.667 -29052.892 -530.77779 0 74300 -530.77781 -530.77781 -19065.212 -11147.616 -9110.3553 -36937.665 -530.77781 0 74355 -530.77783 -530.77783 -14475.417 -19521.907 3180.7671 -27085.111 -530.77783 0 Loop time of 5.45512 on 1 procs for 501 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.761805639 -530.777833025 -530.77783309 Force two-norm initial, final = 769.569 27.6247 Force max component initial, final = 699.306 21.3431 Final line search alpha, max atom move = 4.76994e-08 1.01805e-06 Iterations, force evaluations = 501 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2992 | 4.2992 | 4.2992 | 0.0 | 78.81 Neigh | 0.30322 | 0.30322 | 0.30322 | 0.0 | 5.56 Comm | 0.24589 | 0.24589 | 0.24589 | 0.0 | 4.51 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.0063319 | 0.0063319 | 0.0063319 | 0.0 | 0.12 Other | | 0.6003 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 583 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 : 74355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74355 -530.74629 -530.74629 -16495.656 -20250.054 2257.0569 -31493.97 -530.74629 0 74400 -530.7463 -530.7463 -5573.0598 -1108.2052 -8695.0872 -6915.8868 -530.7463 0 74500 -530.74638 -530.74638 -27032.731 10964.803 -38168.643 -53894.354 -530.74638 0 74600 -530.74641 -530.74641 -5724.9997 -7334.7765 -2305.674 -7534.5485 -530.74641 0 74700 -530.74644 -530.74644 -22801.66 -8807.8705 -14416.237 -45180.873 -530.74644 0 74758 -530.74646 -530.74646 -14131.236 -18547.425 2549.1879 -26395.473 -530.74646 0 Loop time of 4.43664 on 1 procs for 403 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.746291285 -530.746459656 -530.746459656 Force two-norm initial, final = 30.6667 26.5483 Force max component initial, final = 24.8172 20.7986 Final line search alpha, max atom move = 5.86916e-08 1.2207e-06 Iterations, force evaluations = 403 8215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4752 | 3.4752 | 3.4752 | 0.0 | 78.33 Neigh | 0.22448 | 0.22448 | 0.22448 | 0.0 | 5.06 Comm | 0.17227 | 0.17227 | 0.17227 | 0.0 | 3.88 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.025375 | 0.025375 | 0.025375 | 0.0 | 0.57 Other | | 0.5392 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 444 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 : 74758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74758 -524.25347 -524.25347 14675485 8672275 3942346.5 31411832 -524.25347 0 74800 -527.51905 -527.51905 -557152.03 -184735.02 -273909.29 -1212811.8 -527.51905 0 74900 -527.5195 -527.5195 -38255.214 -41522.01 7131.5958 -80375.226 -527.5195 0 75000 -527.51954 -527.51954 2398.6628 -4743.8722 1711.4718 10228.389 -527.51954 0 75050 -527.51955 -527.51955 -11977.499 -15417.132 938.59902 -21453.964 -527.51955 0 Loop time of 3.52662 on 1 procs for 292 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.253474396 -527.519551449 -527.519551449 Force two-norm initial, final = 27249 21.7451 Force max component initial, final = 24751.5 16.9056 Final line search alpha, max atom move = 7.22071e-08 1.2207e-06 Iterations, force evaluations = 292 5629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.843 | 2.843 | 2.843 | 0.0 | 80.62 Neigh | 0.22673 | 0.22673 | 0.22673 | 0.0 | 6.43 Comm | 0.15101 | 0.15101 | 0.15101 | 0.0 | 4.28 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Modify | 0.0032136 | 0.0032136 | 0.0032136 | 0.0 | 0.09 Other | | 0.3026 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 331 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 : 75050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75050 -531.56765 -531.56765 -2227053.6 -1218459.2 -592940 -4869761.5 -531.56765 0 75100 -531.65236 -531.65236 -16774.768 -12921.728 -5982.975 -31419.602 -531.65236 0 75200 -531.65238 -531.65238 -17475.736 -14831.864 -3888.6561 -33706.687 -531.65238 0 75300 -531.65244 -531.65244 -16399.953 -1486.8813 -16638.571 -31074.407 -531.65244 0 75400 -531.65247 -531.65247 -45091.006 -20192.143 -20386.532 -94694.344 -531.65247 0 75500 -531.65248 -531.65248 -14226.26 -4039.1495 -12244.74 -26394.891 -531.65248 0 75557 -531.65251 -531.65251 -15005.042 -17050.098 487.83222 -28452.859 -531.65251 0 Loop time of 3.8202 on 1 procs for 507 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.567645502 -531.65250843 -531.65250843 Force two-norm initial, final = 4193.17 26.93 Force max component initial, final = 3837.45 22.42 Final line search alpha, max atom move = 5.44431e-08 1.22061e-06 Iterations, force evaluations = 507 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0958 | 3.0958 | 3.0958 | 0.0 | 81.04 Neigh | 0.18492 | 0.18492 | 0.18492 | 0.0 | 4.84 Comm | 0.14847 | 0.14847 | 0.14847 | 0.0 | 3.89 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0055783 | 0.0055783 | 0.0055783 | 0.0 | 0.15 Other | | 0.3853 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 463 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 : 75557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75557 -527.20895 -527.20895 -2023355.3 -1414135.6 -276955.64 -4378974.6 -527.20895 0 75600 -528.5424 -528.5424 -1236778.8 -387069.25 -592095.61 -2731171.4 -528.5424 0 75700 -528.54395 -528.54395 -10561.149 -15555.855 2888.8058 -19016.399 -528.54395 0 75800 -528.54398 -528.54398 -4583.9297 -8071.6503 -53.254836 -5626.884 -528.54398 0 75900 -528.544 -528.544 -5505.1479 -3476.0631 -5494.1877 -7545.1931 -528.544 0 76000 -528.54403 -528.54403 -71357.307 -50588.416 -11052.076 -152431.43 -528.54403 0 76055 -528.54404 -528.54404 -19598.309 -11199.503 -8963.3003 -38632.122 -528.54404 0 Loop time of 4.31629 on 1 procs for 498 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.20895313 -528.544044611 -528.54404462 Force two-norm initial, final = 4503.3 33.0701 Force max component initial, final = 3450.51 30.4414 Final line search alpha, max atom move = 4.42097e-07 1.3458e-05 Iterations, force evaluations = 498 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4759 | 3.4759 | 3.4759 | 0.0 | 80.53 Neigh | 0.23218 | 0.23218 | 0.23218 | 0.0 | 5.38 Comm | 0.17491 | 0.17491 | 0.17491 | 0.0 | 4.05 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0055964 | 0.0055964 | 0.0055964 | 0.0 | 0.13 Other | | 0.4275 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 572 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 : 76055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76055 -531.67788 -531.67788 2214796.5 1671887.6 300438.81 4672063.2 -531.67788 0 76100 -531.73887 -531.73887 -181279.58 -250467.67 115383.49 -408754.56 -531.73887 0 76115 -531.73887 -531.73887 -178561.27 -249163.66 116237.73 -402757.88 -531.73887 0 Loop time of 0.515815 on 1 procs for 60 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.677884802 -531.738874977 -531.738874977 Force two-norm initial, final = 4125.8 404.874 Force max component initial, final = 3681.6 317.379 Final line search alpha, max atom move = 1.53848e-08 4.88281e-06 Iterations, force evaluations = 60 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39542 | 0.39542 | 0.39542 | 0.0 | 76.66 Neigh | 0.043042 | 0.043042 | 0.043042 | 0.0 | 8.34 Comm | 0.019042 | 0.019042 | 0.019042 | 0.0 | 3.69 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.14 Other | | 0.05759 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 100 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 : 76115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76115 -530.60089 -530.60089 -254608.05 -306295.92 105707.59 -563235.81 -530.60089 0 76200 -530.60141 -530.60141 -18892.337 -12297.837 -7123.6555 -37255.518 -530.60141 0 76300 -530.60144 -530.60144 3552.8375 -602.28265 -1169.0614 12429.857 -530.60144 0 76400 -530.60147 -530.60147 -3981.0914 -290.50652 -7481.7125 -4171.0552 -530.60147 0 76500 -530.60148 -530.60148 -31230.852 -8264.7959 -21061.496 -64366.263 -530.60148 0 76591 -530.60149 -530.60149 -18359.146 -8095.8281 -10928.55 -36053.06 -530.60149 0 Loop time of 4.23034 on 1 procs for 476 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.600892772 -530.601491236 -530.601491241 Force two-norm initial, final = 525.78 31.1638 Force max component initial, final = 443.839 28.4095 Final line search alpha, max atom move = 1.36293e-08 3.87203e-07 Iterations, force evaluations = 476 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4094 | 3.4094 | 3.4094 | 0.0 | 80.59 Neigh | 0.20831 | 0.20831 | 0.20831 | 0.0 | 4.92 Comm | 0.15463 | 0.15463 | 0.15463 | 0.0 | 3.66 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.0079241 | 0.0079241 | 0.0079241 | 0.0 | 0.19 Other | | 0.45 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 419 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 : 76591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76591 -530.4818 -530.4818 -18104.312 -7984.514 -11005.28 -35323.142 -530.4818 0 76600 -530.48181 -530.48181 -5765.3187 -3425.5424 -5821.989 -8048.4248 -530.48181 0 76700 -530.48184 -530.48184 -1837.202 -4083.6789 -1961.5563 533.62919 -530.48184 0 76800 -530.48186 -530.48186 1898.5549 2047.5051 -5255.9671 8904.1266 -530.48186 0 76900 -530.48187 -530.48187 -18411.105 -10190.185 -8905.3328 -36137.798 -530.48187 0 77000 -530.48194 -530.48194 -4694.6561 -9355.6448 1277.3051 -6005.6285 -530.48194 0 77067 -530.48195 -530.48195 -1980.1382 -2336.5532 -3758.3888 154.52748 -530.48195 0 Loop time of 4.65527 on 1 procs for 476 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.48180285 -530.481945627 -530.481945645 Force two-norm initial, final = 30.64 3.75514 Force max component initial, final = 27.8345 2.96155 Final line search alpha, max atom move = 4.70181e-08 1.39247e-07 Iterations, force evaluations = 476 10024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6962 | 3.6962 | 3.6962 | 0.0 | 79.40 Neigh | 0.19341 | 0.19341 | 0.19341 | 0.0 | 4.15 Comm | 0.16664 | 0.16664 | 0.16664 | 0.0 | 3.58 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.022494 | 0.022494 | 0.022494 | 0.0 | 0.48 Other | | 0.5763 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 432 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 : 77067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77067 -530.33351 -530.33351 -1664.9923 -2351.603 -3798.1411 1154.7671 -530.33351 0 77100 -530.33351 -530.33351 -18624.489 -14259.284 -5111.7222 -36502.459 -530.33351 0 77200 -530.33353 -530.33353 812.57506 3049.8355 -7344.8308 6732.7205 -530.33353 0 77232 -530.33353 -530.33353 -14880.377 -18181.564 1936.9893 -28396.556 -530.33353 0 Loop time of 1.55178 on 1 procs for 165 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.33350672 -530.333534448 -530.333534448 Force two-norm initial, final = 3.93516 27.6478 Force max component initial, final = 2.9928 22.3753 Final line search alpha, max atom move = 5.45559e-08 1.2207e-06 Iterations, force evaluations = 165 3462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2502 | 1.2502 | 1.2502 | 0.0 | 80.56 Neigh | 0.067084 | 0.067084 | 0.067084 | 0.0 | 4.32 Comm | 0.06889 | 0.06889 | 0.06889 | 0.0 | 4.44 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.0020545 | 0.0020545 | 0.0020545 | 0.0 | 0.13 Other | | 0.1635 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 142 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 : 77232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77232 -530.16147 -530.16147 -14471.519 -18270.057 1963.8665 -27108.366 -530.16147 0 77236 -530.16147 -530.16147 -37501.074 -24594.283 -9944.4073 -77964.53 -530.16147 0 Loop time of 0.0254481 on 1 procs for 4 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -530.161471021 -530.161471852 -530.161471852 Force two-norm initial, final = 26.8865 65.971 Force max component initial, final = 21.3603 61.4328 Final line search alpha, max atom move = 1.15957e-09 7.12359e-08 Iterations, force evaluations = 4 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021227 | 0.021227 | 0.021227 | 0.0 | 83.41 Neigh | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 2.44 Comm | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.16 Other | | 0.002625 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 77236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77236 -529.97143 -529.97143 -37089.381 -24873.192 -9919.6034 -76475.348 -529.97143 0 77300 -529.97145 -529.97145 -14547.912 -19164.012 2259.5956 -26739.318 -529.97145 0 77400 -529.97147 -529.97147 -13862.116 -19292.331 2950.6187 -25244.637 -529.97147 0 77500 -529.97149 -529.97149 4548.8096 -6333.9686 4367.6168 15612.781 -529.97149 0 77600 -529.97153 -529.97153 -22779.239 -10891.251 -12761.575 -44684.892 -529.97153 0 77700 -529.97158 -529.97158 -1653.1291 -2277.7171 -4688.3465 2006.6763 -529.97158 0 77707 -529.97158 -529.97158 -18882.195 -11693.603 -8781.9169 -36171.064 -529.97158 0 Loop time of 4.71338 on 1 procs for 471 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.971434414 -529.971580603 -529.971581536 Force two-norm initial, final = 64.9539 31.4864 Force max component initial, final = 60.2594 28.5002 Final line search alpha, max atom move = 1.8012e-08 5.13346e-07 Iterations, force evaluations = 471 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8563 | 3.8563 | 3.8563 | 0.0 | 81.82 Neigh | 0.23812 | 0.23812 | 0.23812 | 0.0 | 5.05 Comm | 0.17898 | 0.17898 | 0.17898 | 0.0 | 3.80 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.018215 | 0.018215 | 0.018215 | 0.0 | 0.39 Other | | 0.4216 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 534 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 : 77707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77707 -529.76833 -529.76833 -18515.706 -12187.474 -8793.8577 -34565.787 -529.76833 0 77800 -529.76836 -529.76836 -18287.688 -865.05024 -20216.599 -33781.415 -529.76836 0 77900 -529.76841 -529.76841 -29433.884 -16018.429 -13525.14 -58758.081 -529.76841 0 78000 -529.77112 -529.77112 -20352.458 -11655.809 -8652.7966 -40748.769 -529.77112 0 78100 -529.77118 -529.77118 -46810.141 -17783.929 -23445.593 -99200.901 -529.77118 0 78186 -529.77119 -529.77119 -13487.764 -7881.6408 -6995.0574 -25586.593 -529.77119 0 Loop time of 4.66219 on 1 procs for 479 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.768331629 -529.771190119 -529.771190127 Force two-norm initial, final = 30.5008 22.5659 Force max component initial, final = 27.2356 20.1464 Final line search alpha, max atom move = 3.49743e-07 7.04608e-06 Iterations, force evaluations = 479 10023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8269 | 3.8269 | 3.8269 | 0.0 | 82.08 Neigh | 0.21845 | 0.21845 | 0.21845 | 0.0 | 4.69 Comm | 0.177 | 0.177 | 0.177 | 0.0 | 3.80 Output | 0.0042112 | 0.0042112 | 0.0042112 | 0.0 | 0.09 Modify | 0.0054958 | 0.0054958 | 0.0054958 | 0.0 | 0.12 Other | | 0.4302 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 441 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 : 78186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78186 -529.56259 -529.56259 -13110.152 -8415.5423 -7004.6881 -23910.226 -529.56259 0 78200 -529.56266 -529.56266 -41889.425 39750.071 -77721.032 -87697.313 -529.56266 0 78300 -529.56272 -529.56272 -16106.134 3535.3691 -21587.224 -30266.547 -529.56272 0 78400 -529.5631 -529.5631 -30986.386 -10767.383 -18532.931 -63658.844 -529.5631 0 78500 -529.56329 -529.56329 -5155.6966 -5791.7111 -2871.1654 -6804.2133 -529.56329 0 78600 -529.56339 -529.56339 -22632.457 -11029.257 -11399.488 -45468.627 -529.56339 0 78666 -529.56342 -529.56342 -28378.536 -14717.289 -12185.26 -58233.058 -529.56342 0 Loop time of 4.94724 on 1 procs for 480 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.56259243 -529.563416158 -529.563416314 Force two-norm initial, final = 21.5825 49.4641 Force max component initial, final = 18.8293 45.8508 Final line search alpha, max atom move = 6.98644e-08 3.20334e-06 Iterations, force evaluations = 480 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8946 | 3.8946 | 3.8946 | 0.0 | 78.72 Neigh | 0.30174 | 0.30174 | 0.30174 | 0.0 | 6.10 Comm | 0.16528 | 0.16528 | 0.16528 | 0.0 | 3.34 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.0058858 | 0.0058858 | 0.0058858 | 0.0 | 0.12 Other | | 0.5796 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 637 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 : 78666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78666 -529.35908 -529.35908 -27990.957 -15215.527 -12189.248 -56568.096 -529.35908 0 78700 -529.3591 -529.3591 -19293.916 -4148.0296 -16587.931 -37145.787 -529.3591 0 78800 -529.35913 -529.35913 -36374.295 -25043.326 -8737.6539 -75341.905 -529.35913 0 78900 -529.35917 -529.35917 -703.13546 177.94663 -6143.923 3856.57 -529.35917 0 79000 -529.35923 -529.35923 -5552.5638 -6887.7182 -2722.3973 -7047.576 -529.35923 0 79100 -529.35927 -529.35927 -44041.033 -43668.398 4360.6052 -92815.307 -529.35927 0 79146 -529.35929 -529.35929 -69975.493 -27652.597 -32806.697 -149467.19 -529.35929 0 Loop time of 5.71254 on 1 procs for 480 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.359076939 -529.359292214 -529.359294977 Force two-norm initial, final = 48.3792 125.287 Force max component initial, final = 44.5417 117.686 Final line search alpha, max atom move = 1.92424e-07 2.26455e-05 Iterations, force evaluations = 480 10020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5563 | 4.5563 | 4.5563 | 0.0 | 79.76 Neigh | 0.32164 | 0.32164 | 0.32164 | 0.0 | 5.63 Comm | 0.19961 | 0.19961 | 0.19961 | 0.0 | 3.49 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0053129 | 0.0053129 | 0.0053129 | 0.0 | 0.09 Other | | 0.6295 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 511 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 : 79146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79146 -525.81803 -525.81803 -3816707 -567809.2 -2531643.6 -8350668.2 -525.81803 0 79200 -525.91451 -525.91451 -38766.131 -7441.3764 -31567.575 -77289.443 -525.91451 0 79300 -525.91458 -525.91458 -16482.781 -11190.258 -7564.3702 -30693.715 -525.91458 0 79400 -525.91461 -525.91461 -20829.506 -10952.618 -11278.907 -40256.992 -525.91461 0 79500 -525.91463 -525.91463 -42607.393 -17613.967 -21860.267 -88347.944 -525.91463 0 79600 -525.91465 -525.91465 -16692.244 -11625.509 -7242.7198 -31208.503 -525.91465 0 79630 -525.91466 -525.91466 -61268.627 -26775.952 -27361.245 -129668.68 -525.91466 0 Loop time of 4.89533 on 1 procs for 484 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.818031555 -525.914659285 -525.914659775 Force two-norm initial, final = 7231.07 108.273 Force max component initial, final = 6575.11 102.095 Final line search alpha, max atom move = 2.1669e-08 2.21231e-06 Iterations, force evaluations = 484 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9957 | 3.9957 | 3.9957 | 0.0 | 81.62 Neigh | 0.18256 | 0.18256 | 0.18256 | 0.0 | 3.73 Comm | 0.18589 | 0.18589 | 0.18589 | 0.0 | 3.80 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0058405 | 0.0058405 | 0.0058405 | 0.0 | 0.12 Other | | 0.5251 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 461 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 : 79630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79630 -517.71078 -517.71078 19138628 7510837 33103351 16801697 -517.71078 0 79700 -530.79819 -530.79819 -208431.01 -115046.77 -40625.885 -469620.36 -530.79819 0 79800 -530.81184 -530.81184 -57428 -16765.075 -37534.204 -117984.72 -530.81184 0 79899 -530.81184 -530.81184 -35485.313 -7737.1398 -28332.698 -70386.102 -530.81184 0 Loop time of 2.18559 on 1 procs for 269 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.710784035 -530.811841955 -530.811841955 Force two-norm initial, final = 30420.9 90.7707 Force max component initial, final = 26064.1 55.4908 Final line search alpha, max atom move = 4.39966e-08 2.44141e-06 Iterations, force evaluations = 269 4871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7028 | 1.7028 | 1.7028 | 0.0 | 77.91 Neigh | 0.18811 | 0.18811 | 0.18811 | 0.0 | 8.61 Comm | 0.082524 | 0.082524 | 0.082524 | 0.0 | 3.78 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.0025897 | 0.0025897 | 0.0025897 | 0.0 | 0.12 Other | | 0.2095 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 424 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 : 79899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79899 -528.87481 -528.87481 -65629.652 -12845.746 -49436.634 -134606.58 -528.87481 0 79900 -528.87481 -528.87481 -17785.273 7339.1619 -31920.442 -28774.539 -528.87481 0 80000 -528.8749 -528.8749 -426.8801 7930.2152 -19151.32 9940.4648 -528.8749 0 80100 -528.87513 -528.87513 -6817.444 -8682.3656 -7101.1154 -4668.8511 -528.87513 0 80200 -528.87538 -528.87538 -134450.69 -50926.241 -65664.543 -286761.28 -528.87538 0 80300 -528.87559 -528.87559 -61903.521 13903.027 -74172.733 -125440.86 -528.87559 0 80400 -528.87584 -528.87584 -20340.075 -17322.848 -8758.7601 -34938.617 -528.87584 0 Loop time of 4.35773 on 1 procs for 501 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.874809611 -528.875839536 -528.875839977 Force two-norm initial, final = 115.85 32.6434 Force max component initial, final = 106.105 27.5373 Final line search alpha, max atom move = 2.4781e-08 6.82402e-07 Iterations, force evaluations = 501 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4685 | 3.4685 | 3.4685 | 0.0 | 79.60 Neigh | 0.24453 | 0.24453 | 0.24453 | 0.0 | 5.61 Comm | 0.15411 | 0.15411 | 0.15411 | 0.0 | 3.54 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0052354 | 0.0052354 | 0.0052354 | 0.0 | 0.12 Other | | 0.4851 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 471 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 : 80400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80400 -528.79348 -528.79348 -19993.615 -17127.759 -8719.0191 -34134.067 -528.79348 0 80500 -528.79361 -528.79361 34357.017 42645.919 -26628.899 87054.032 -528.79361 0 80600 -528.79412 -528.79412 -28910.122 -15510.829 -17264.598 -53954.941 -528.79412 0 80700 -528.79424 -528.79424 -45900.378 -26277.451 -19738.264 -91685.419 -528.79424 0 80800 -528.79443 -528.79443 -55422.398 -28499.235 -24995.617 -112772.34 -528.79443 0 80891 -528.79464 -528.79464 -6273.8434 -10523.603 -4090.7659 -4207.1614 -528.79464 0 Loop time of 5.56627 on 1 procs for 491 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.79347663 -528.794639363 -528.794639608 Force two-norm initial, final = 32.0709 11.2748 Force max component initial, final = 26.9039 8.29419 Final line search alpha, max atom move = 2.17123e-08 1.80086e-07 Iterations, force evaluations = 491 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4265 | 4.4265 | 4.4265 | 0.0 | 79.52 Neigh | 0.2465 | 0.2465 | 0.2465 | 0.0 | 4.43 Comm | 0.22059 | 0.22059 | 0.22059 | 0.0 | 3.96 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.023946 | 0.023946 | 0.023946 | 0.0 | 0.43 Other | | 0.6486 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 460 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 : 80891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80891 -528.76019 -528.76019 -6156.1059 -10495.639 -4091.2732 -3881.4052 -528.76019 0 80900 -528.76019 -528.76019 -49752.853 -25326.249 -23706.581 -100225.73 -528.76019 0 80992 -528.76027 -528.76027 -18288.556 -20642.894 -3331.8458 -30890.928 -528.76027 0 Loop time of 1.31348 on 1 procs for 101 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.760188265 -528.760269868 -528.760269868 Force two-norm initial, final = 11.2246 30.8642 Force max component initial, final = 8.27156 24.3448 Final line search alpha, max atom move = 5.01423e-08 1.2207e-06 Iterations, force evaluations = 101 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.049 | 1.049 | 1.049 | 0.0 | 79.87 Neigh | 0.03418 | 0.03418 | 0.03418 | 0.0 | 2.60 Comm | 0.084278 | 0.084278 | 0.084278 | 0.0 | 6.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.0013278 | 0.0013278 | 0.0013278 | 0.0 | 0.10 Other | | 0.1446 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 90 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 : 80992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80992 -522.45626 -522.45626 14995919 36775651 76626.075 8135479.4 -522.45626 0 81000 -527.34636 -527.34636 -51724271 -32342679 -10623869 -1.1220627e+08 -527.34636 0 81100 -529.64152 -529.64152 -6113.7585 7324.0428 -5478.5435 -20186.775 -529.64152 0 81200 -529.64155 -529.64155 -8276.0414 8269.4761 -8007.7868 -25089.813 -529.64155 0 81300 -529.64157 -529.64157 -71190.493 -37291.787 -24919.158 -151360.54 -529.64157 0 81400 -529.64159 -529.64159 -22278.197 50076.209 -33676.081 -83234.719 -529.64159 0 81494 -529.64163 -529.64163 -69947.02 -95823.801 -605.53665 -113411.72 -529.64163 0 Loop time of 4.00589 on 1 procs for 502 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.456261847 -529.64162545 -529.641625451 Force two-norm initial, final = 30010.8 118.408 Force max component initial, final = 28982.5 89.509 Final line search alpha, max atom move = 2.72725e-08 2.44113e-06 Iterations, force evaluations = 502 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.133 | 3.133 | 3.133 | 0.0 | 78.21 Neigh | 0.25966 | 0.25966 | 0.25966 | 0.0 | 6.48 Comm | 0.15121 | 0.15121 | 0.15121 | 0.0 | 3.77 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.0051792 | 0.0051792 | 0.0051792 | 0.0 | 0.13 Other | | 0.4568 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 629 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 : 81494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81494 -528.82214 -528.82214 -53797.559 -55867.646 -481.23529 -105043.8 -528.82214 0 81500 -528.82215 -528.82215 -20391.151 -22402.024 -7933.7544 -30837.674 -528.82215 0 81600 -528.82237 -528.82237 -40844.907 -9795.7011 -36943.878 -75795.143 -528.82237 0 81700 -528.82304 -528.82304 -22554.277 -22314.792 -9214.3372 -36133.701 -528.82304 0 81754 -528.82309 -528.82309 -61973.553 -64289.243 2386.745 -124018.16 -528.82309 0 Loop time of 2.01133 on 1 procs for 260 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 = -528.822144609 -528.82308974 -528.82308974 Force two-norm initial, final = 95.4684 113.153 Force max component initial, final = 82.8849 97.8467 Final line search alpha, max atom move = 2.49513e-08 2.44141e-06 Iterations, force evaluations = 260 5319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6232 | 1.6232 | 1.6232 | 0.0 | 80.70 Neigh | 0.10226 | 0.10226 | 0.10226 | 0.0 | 5.08 Comm | 0.071432 | 0.071432 | 0.071432 | 0.0 | 3.55 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.0028653 | 0.0028653 | 0.0028653 | 0.0 | 0.14 Other | | 0.2115 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 261 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 : 81754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81754 -528.99653 -528.99653 148276.87 34356.024 421111.68 -10637.098 -528.99653 0 81800 -529.00355 -529.00355 -128213.84 -107609.97 121281.62 -398313.16 -529.00355 0 81900 -529.00451 -529.00451 -31854.106 -18440.554 -11510.06 -65611.704 -529.00451 0 82000 -529.00453 -529.00453 5182.1735 -1857.1968 4445.7888 12957.928 -529.00453 0 82100 -529.00469 -529.00469 -930.70371 -4408.1107 1299.345 316.65457 -529.00469 0 82200 -529.00488 -529.00488 -62416.445 -18942.605 -33574.435 -134732.3 -529.00488 0 82252 -529.00489 -529.00489 -16451.902 1091.3748 -17026.923 -33420.156 -529.00489 0 Loop time of 5.47403 on 1 procs for 498 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.99653391 -529.004888459 -529.004888463 Force two-norm initial, final = 340.566 32.3649 Force max component initial, final = 332.252 26.3695 Final line search alpha, max atom move = 4.58434e-08 1.20887e-06 Iterations, force evaluations = 498 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.345 | 4.345 | 4.345 | 0.0 | 79.37 Neigh | 0.39945 | 0.39945 | 0.39945 | 0.0 | 7.30 Comm | 0.17156 | 0.17156 | 0.17156 | 0.0 | 3.13 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.00 Modify | 0.0057542 | 0.0057542 | 0.0057542 | 0.0 | 0.11 Other | | 0.5521 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 675 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 : 82252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82252 -522.29161 -522.29161 14094777 11699837 44862.869 30539632 -522.29161 0 82300 -525.82317 -525.82317 -140973.94 -109103.53 -8400.3313 -305417.95 -525.82317 0 82400 -525.82361 -525.82361 7999.9848 -3747.257 -3517.2138 31264.425 -525.82361 0 82402 -525.82361 -525.82361 -89613.336 -43024.32 -41612.239 -184203.45 -525.82361 0 Loop time of 1.00291 on 1 procs for 150 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -522.291608286 -525.823607065 -525.823607065 Force two-norm initial, final = 27107.3 155.71 Force max component initial, final = 24096.6 145.347 Final line search alpha, max atom move = 2.64645e-09 3.84653e-07 Iterations, force evaluations = 150 2846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82201 | 0.82201 | 0.82201 | 0.0 | 81.96 Neigh | 0.045069 | 0.045069 | 0.045069 | 0.0 | 4.49 Comm | 0.033202 | 0.033202 | 0.033202 | 0.0 | 3.31 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.001363 | 0.001363 | 0.001363 | 0.0 | 0.14 Other | | 0.1012 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 91 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 : 82402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82402 -523.9611 -523.9611 -16051846 -13597594 -25521845 -9036098.5 -523.9611 0 82500 -530.11785 -530.11785 -401025.41 -441582.49 510119.86 -1271613.6 -530.11785 0 82600 -530.34489 -530.34489 -1040172.3 -490863.25 -403805.99 -2225847.8 -530.34489 0 82700 -530.38658 -530.38658 -43846.346 -17567.717 -78332.854 -35638.468 -530.38658 0 82781 -530.38737 -530.38737 -14920.882 -14112.856 -4277.0614 -26372.729 -530.38737 0 Loop time of 2.52524 on 1 procs for 379 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.961098102 -530.387374336 -530.387374336 Force two-norm initial, final = 24594.5 31.3933 Force max component initial, final = 20138.8 20.7949 Final line search alpha, max atom move = 5.87022e-08 1.2207e-06 Iterations, force evaluations = 379 6738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0154 | 2.0154 | 2.0154 | 0.0 | 79.81 Neigh | 0.16957 | 0.16957 | 0.16957 | 0.0 | 6.71 Comm | 0.090223 | 0.090223 | 0.090223 | 0.0 | 3.57 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.0035267 | 0.0035267 | 0.0035267 | 0.0 | 0.14 Other | | 0.2465 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 460 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 : 82781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82781 -529.46318 -529.46318 -18019.01 -15898.844 -8657.0575 -29501.128 -529.46318 0 82800 -529.46318 -529.46318 -6982.3066 -7952.6133 -7705.2915 -5289.0149 -529.46318 0 82900 -529.46329 -529.46329 -74412.639 -35951.544 -32855.314 -154431.06 -529.46329 0 83000 -529.46403 -529.46403 -43097.715 -19213.758 -24645.668 -85433.72 -529.46403 0 83100 -529.46411 -529.46411 -17411.597 -22058.801 -1137.0179 -29038.971 -529.46411 0 83200 -529.46427 -529.46427 53829.352 37021.173 -4778.8132 129245.7 -529.46427 0 83253 -529.4643 -529.4643 -19164.235 -19883.387 -4681.7589 -32927.559 -529.4643 0 Loop time of 4.05177 on 1 procs for 472 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.463175035 -529.464299787 -529.464299787 Force two-norm initial, final = 30.2723 31.5103 Force max component initial, final = 23.2645 25.962 Final line search alpha, max atom move = 4.70188e-08 1.2207e-06 Iterations, force evaluations = 472 9742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2378 | 3.2378 | 3.2378 | 0.0 | 79.91 Neigh | 0.2049 | 0.2049 | 0.2049 | 0.0 | 5.06 Comm | 0.15478 | 0.15478 | 0.15478 | 0.0 | 3.82 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.0052855 | 0.0052855 | 0.0052855 | 0.0 | 0.13 Other | | 0.4488 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 499 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 : 83253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83253 -525.35384 -525.35384 -9849410.9 -17383512 -6570743.3 -5593977.5 -525.35384 0 83300 -526.47885 -526.47885 -124747.7 -48681.972 46692.325 -372253.45 -526.47885 0 83400 -531.55359 -531.55359 633184.81 711770.66 148700.92 1039082.8 -531.55359 0 83500 -531.59058 -531.59058 -303131.71 -441987.14 -113141.78 -354266.21 -531.59058 0 83528 -531.59304 -531.59304 -218638.99 -104121.98 -78262.103 -473532.87 -531.59304 0 Loop time of 2.24432 on 1 procs for 275 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.353843046 -531.593036969 -531.593036969 Force two-norm initial, final = 15522.2 438.738 Force max component initial, final = 13706.7 373.693 Final line search alpha, max atom move = 1.30664e-08 4.88281e-06 Iterations, force evaluations = 275 4704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7458 | 1.7458 | 1.7458 | 0.0 | 77.79 Neigh | 0.19817 | 0.19817 | 0.19817 | 0.0 | 8.83 Comm | 0.086619 | 0.086619 | 0.086619 | 0.0 | 3.86 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.0027413 | 0.0027413 | 0.0027413 | 0.0 | 0.12 Other | | 0.2109 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 365 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 : 83528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83528 -529.88893 -529.88893 -221247.74 -106012.47 -79042.741 -478688.01 -529.88893 0 83600 -529.88903 -529.88903 -7242.8591 -8703.9796 -7521.734 -5502.8637 -529.88903 0 83700 -529.88908 -529.88908 -31735.444 -20775.062 -14698.171 -59733.099 -529.88908 0 83800 -529.88913 -529.88913 -27641.24 -12675.634 -19723.244 -50524.843 -529.88913 0 83900 -529.88918 -529.88918 -32226.39 -22153.823 -13623.867 -60901.478 -529.88918 0 84000 -529.8893 -529.8893 -54649.389 -33513.037 -19842.069 -110593.06 -529.8893 0 84008 -529.8893 -529.8893 -18999.551 -20885.028 -4275.9778 -31837.647 -529.8893 0 Loop time of 3.46251 on 1 procs for 480 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.888929504 -529.889303038 -529.889303038 Force two-norm initial, final = 398.687 31.0573 Force max component initial, final = 377.709 25.1201 Final line search alpha, max atom move = 4.85947e-08 1.2207e-06 Iterations, force evaluations = 480 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7759 | 2.7759 | 2.7759 | 0.0 | 80.17 Neigh | 0.17727 | 0.17727 | 0.17727 | 0.0 | 5.12 Comm | 0.12657 | 0.12657 | 0.12657 | 0.0 | 3.66 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.00 Modify | 0.0052545 | 0.0052545 | 0.0052545 | 0.0 | 0.15 Other | | 0.3774 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 448 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 : 84008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84008 -530.10078 -530.10078 -19568.962 -20505.279 -4318.8979 -33882.709 -530.10078 0 84100 -530.10092 -530.10092 -6407.0962 11400.279 -26515.58 -4105.9875 -530.10092 0 84142 -530.10096 -530.10096 -18830.84 -11941.414 -12403.535 -32147.572 -530.10096 0 Loop time of 0.961347 on 1 procs for 134 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -530.100783128 -530.100964223 -530.100964223 Force two-norm initial, final = 32.2021 29.3686 Force max component initial, final = 26.7339 25.3641 Final line search alpha, max atom move = 4.68767e-08 1.18898e-06 Iterations, force evaluations = 134 2737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77765 | 0.77765 | 0.77765 | 0.0 | 80.89 Neigh | 0.043464 | 0.043464 | 0.043464 | 0.0 | 4.52 Comm | 0.035481 | 0.035481 | 0.035481 | 0.0 | 3.69 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.0014551 | 0.0014551 | 0.0014551 | 0.0 | 0.15 Other | | 0.1033 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 116 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 : 84142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84142 -531.25704 -531.25704 2646918.4 4057815.3 2464880.3 1418059.7 -531.25704 0 84200 -531.34951 -531.34951 -11531.819 -7639.0579 -4748.3786 -22208.02 -531.34951 0 84300 -531.34951 -531.34951 -13714.339 -6751.4593 -5543.4864 -28848.071 -531.34951 0 84400 -531.34951 -531.34951 -13712.342 -6749.7437 -5542.7355 -28844.547 -531.34951 0 84500 -531.34952 -531.34952 -13711.993 -6749.5461 -5542.562 -28843.872 -531.34952 0 84570 -531.34952 -531.34952 -909.00076 -814.25628 -750.21509 -1162.5309 -531.34952 0 Loop time of 4.14045 on 1 procs for 428 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.257038265 -531.349518737 -531.349518752 Force two-norm initial, final = 3987.97 2.86318 Force max component initial, final = 3201.59 1.63357 Final line search alpha, max atom move = 4.3457e-08 7.099e-08 Iterations, force evaluations = 428 10022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2033 | 3.2033 | 3.2033 | 0.0 | 77.37 Neigh | 0.34192 | 0.34192 | 0.34192 | 0.0 | 8.26 Comm | 0.15031 | 0.15031 | 0.15031 | 0.0 | 3.63 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.0056655 | 0.0056655 | 0.0056655 | 0.0 | 0.14 Other | | 0.4391 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 856 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84570 -530.48123 -530.48123 -6541.8116 -8470.2815 -5381.6947 -5773.4584 -530.48123 0 84600 -530.48126 -530.48126 -13131.271 -29053.893 10541.595 -20881.516 -530.48126 0 84700 -530.4813 -530.4813 -14311.164 -22267.935 2655.4945 -23321.052 -530.4813 0 84800 -530.48137 -530.48137 -1369.7093 -1804.5404 -7970.6286 5666.041 -530.48137 0 84900 -530.48142 -530.48142 -14640.502 -21314.371 1487.4468 -24094.581 -530.48142 0 85000 -530.48147 -530.48147 -42178.465 -27706.274 -13959.722 -84869.397 -530.48147 0 85049 -530.48149 -530.48149 -32554.857 -20818.035 -13321.522 -63525.013 -530.48149 0 Loop time of 4.08357 on 1 procs for 479 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.481232851 -530.481487863 -530.481487893 Force two-norm initial, final = 9.25799 54.5915 Force max component initial, final = 6.68337 50.1209 Final line search alpha, max atom move = 6.01128e-08 3.01291e-06 Iterations, force evaluations = 479 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3682 | 3.3682 | 3.3682 | 0.0 | 82.48 Neigh | 0.14408 | 0.14408 | 0.14408 | 0.0 | 3.53 Comm | 0.15072 | 0.15072 | 0.15072 | 0.0 | 3.69 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.0054851 | 0.0054851 | 0.0054851 | 0.0 | 0.13 Other | | 0.4149 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 379 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 : 85049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85049 -530.63406 -530.63406 -33189.006 -20979.969 -13300.255 -65286.793 -530.63406 0 85100 -530.63408 -530.63408 2815.9569 -3858.133 -2058.4917 14364.496 -530.63408 0 85200 -530.63413 -530.63413 -19229.349 -13211.181 -10062.698 -34414.169 -530.63413 0 85300 -530.6342 -530.6342 -32112.572 -14846.943 -18644.151 -62846.623 -530.6342 0 85400 -530.6343 -530.6343 -15147.173 -20586.197 913.88817 -25769.209 -530.6343 0 85500 -530.63522 -530.63522 -13063.658 -20897.835 3556.5764 -21849.716 -530.63522 0 85513 -530.63522 -530.63522 -13059.478 -20895.891 3557.9247 -21840.467 -530.63522 0 Loop time of 4.78619 on 1 procs for 464 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.634056733 -530.635219631 -530.635219631 Force two-norm initial, final = 55.9048 25.3463 Force max component initial, final = 51.5114 17.2275 Final line search alpha, max atom move = 7.0858e-08 1.2207e-06 Iterations, force evaluations = 464 9531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9636 | 3.9636 | 3.9636 | 0.0 | 82.81 Neigh | 0.12843 | 0.12843 | 0.12843 | 0.0 | 2.68 Comm | 0.18332 | 0.18332 | 0.18332 | 0.0 | 3.83 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.00 Modify | 0.0050061 | 0.0050061 | 0.0050061 | 0.0 | 0.10 Other | | 0.5057 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 301 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 : 85513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85513 -521.51762 -521.51762 11023391 9235850.9 62575.22 23771747 -521.51762 0 85600 -532.50744 -532.50744 -5564.6203 3142.717 -14585.466 -5251.1116 -532.50744 0 85700 -532.5095 -532.5095 -321206.92 -111718.23 -154102.52 -697800.01 -532.5095 0 85768 -532.50966 -532.50966 -61839.164 -36104.892 -20790.909 -128621.69 -532.50966 0 Loop time of 2.10576 on 1 procs for 255 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.517616853 -532.509657144 -532.509657144 Force two-norm initial, final = 21902.8 108.088 Force max component initial, final = 18751.7 101.421 Final line search alpha, max atom move = 2.40719e-08 2.44141e-06 Iterations, force evaluations = 255 4619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6787 | 1.6787 | 1.6787 | 0.0 | 79.72 Neigh | 0.1346 | 0.1346 | 0.1346 | 0.0 | 6.39 Comm | 0.071338 | 0.071338 | 0.071338 | 0.0 | 3.39 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.0024407 | 0.0024407 | 0.0024407 | 0.0 | 0.12 Other | | 0.2186 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 354 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 : 85768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85768 -530.83931 -530.83931 -27885.035 -7574.2341 -20334.759 -55746.113 -530.83931 0 85800 -530.83931 -530.83931 -10703.197 -10217.247 -4076.1343 -17816.21 -530.83931 0 85900 -530.84212 -530.84212 -4584.3722 -5566.6709 -938.34872 -7248.0969 -530.84212 0 86000 -530.84215 -530.84215 -15603.607 -8012.8512 -7197.7537 -31600.215 -530.84215 0 86100 -530.84218 -530.84218 -4036.5627 153.28255 -6303.8852 -5959.0855 -530.84218 0 86200 -530.84219 -530.84219 -15058.091 -9525.7238 -5153.868 -30494.682 -530.84219 0 86243 -530.8422 -530.8422 -68325.41 -33558.478 -23014.661 -148403.09 -530.8422 0 Loop time of 4.06469 on 1 procs for 475 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.839305059 -530.842196281 -530.842196533 Force two-norm initial, final = 48.059 123.188 Force max component initial, final = 43.9652 116.92 Final line search alpha, max atom move = 7.55211e-09 8.82996e-07 Iterations, force evaluations = 475 10024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2553 | 3.2553 | 3.2553 | 0.0 | 80.09 Neigh | 0.20444 | 0.20444 | 0.20444 | 0.0 | 5.03 Comm | 0.14305 | 0.14305 | 0.14305 | 0.0 | 3.52 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.0060387 | 0.0060387 | 0.0060387 | 0.0 | 0.15 Other | | 0.4557 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 484 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 : 86243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86243 -530.89067 -530.89067 -69711.791 -35014.123 -22869.871 -151251.38 -530.89067 0 86300 -530.89068 -530.89068 -5276.0448 -4816.7622 -2383.5232 -8627.8492 -530.89068 0 86367 -530.89068 -530.89068 -5071.1964 -5153.7903 -1870.528 -8189.2709 -530.89068 0 Loop time of 1.08907 on 1 procs for 124 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 = -530.890673663 -530.890681057 -530.890681057 Force two-norm initial, final = 125.565 7.94314 Force max component initial, final = 119.187 6.45316 Final line search alpha, max atom move = 9.45813e-08 6.10348e-07 Iterations, force evaluations = 124 2730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85628 | 0.85628 | 0.85628 | 0.0 | 78.63 Neigh | 0.072292 | 0.072292 | 0.072292 | 0.0 | 6.64 Comm | 0.041273 | 0.041273 | 0.041273 | 0.0 | 3.79 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.0016575 | 0.0016575 | 0.0016575 | 0.0 | 0.15 Other | | 0.1175 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 178 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 : 86367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86367 -530.9057 -530.9057 -5237.056 -5647.4937 -1626.5296 -8437.1447 -530.9057 0 86397 -530.9057 -530.9057 -4170.5346 -5734.6901 -668.40086 -6108.5129 -530.9057 0 Loop time of 0.266916 on 1 procs for 30 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.905703372 -530.905704112 -530.905704112 Force two-norm initial, final = 8.27919 6.97029 Force max component initial, final = 6.64849 4.81352 Final line search alpha, max atom move = 1.26799e-07 6.10351e-07 Iterations, force evaluations = 30 693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1983 | 0.1983 | 0.1983 | 0.0 | 74.29 Neigh | 0.030835 | 0.030835 | 0.030835 | 0.0 | 11.55 Comm | 0.010818 | 0.010818 | 0.010818 | 0.0 | 4.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.14 Other | | 0.0266 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 82 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 : 86397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86397 -530.89064 -530.89064 -4172.248 -6171.004 -345.51708 -6000.2229 -530.89064 0 86400 -530.89064 -530.89064 21.790851 -4138.0661 917.71824 3285.7204 -530.89064 0 86500 -530.89065 -530.89065 -8485.2616 -4874.1228 -5110.9143 -15470.748 -530.89065 0 86600 -530.89066 -530.89066 1297.7486 -4358.9185 2193.9537 6058.2104 -530.89066 0 86700 -530.89067 -530.89067 -5388.3355 -3911.6842 -3603.2985 -8650.0237 -530.89067 0 86800 -530.89067 -530.89067 -5385.4889 -3907.2889 -3599.0535 -8650.1243 -530.89067 0 86846 -530.89067 -530.89067 99.455272 -1545.9725 -1638.8948 3483.2331 -530.89067 0 Loop time of 3.94904 on 1 procs for 449 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.890643805 -530.890672541 -530.890672549 Force two-norm initial, final = 7.12389 3.56823 Force max component initial, final = 4.86276 2.74476 Final line search alpha, max atom move = 3.2314e-07 8.86941e-07 Iterations, force evaluations = 449 10021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1526 | 3.1526 | 3.1526 | 0.0 | 79.83 Neigh | 0.2313 | 0.2313 | 0.2313 | 0.0 | 5.86 Comm | 0.14454 | 0.14454 | 0.14454 | 0.0 | 3.66 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0059185 | 0.0059185 | 0.0059185 | 0.0 | 0.15 Other | | 0.4144 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 541 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 : 86846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86846 -530.84698 -530.84698 346.15288 -1465.4168 -1502.8863 4006.7617 -530.84698 0 86900 -530.84714 -530.84714 -1589.4036 -3486.3511 -762.15625 -519.70358 -530.84714 0 87000 -530.84714 -530.84714 5112.7493 746.62114 276.37464 14315.252 -530.84714 0 87100 -530.84716 -530.84716 -4987.4104 -5204.0469 -1661.2199 -8096.9645 -530.84716 0 87200 -530.84716 -530.84716 -4834.4487 -5358.935 -1373.5436 -7770.8676 -530.84716 0 87300 -530.84717 -530.84717 -15896.177 -15369.086 87.009918 -32406.456 -530.84717 0 87315 -530.84717 -530.84717 -13878.329 -7194.3526 -6701.7753 -27738.861 -530.84717 0 Loop time of 5.23418 on 1 procs for 469 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.846983145 -530.8471689 -530.847168965 Force two-norm initial, final = 3.81352 23.5898 Force max component initial, final = 3.1573 21.8561 Final line search alpha, max atom move = 1.33856e-06 2.92556e-05 Iterations, force evaluations = 469 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2186 | 4.2186 | 4.2186 | 0.0 | 80.60 Neigh | 0.2571 | 0.2571 | 0.2571 | 0.0 | 4.91 Comm | 0.17521 | 0.17521 | 0.17521 | 0.0 | 3.35 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.0053518 | 0.0053518 | 0.0053518 | 0.0 | 0.10 Other | | 0.5778 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 464 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 : 87315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87315 -523.24851 -523.24851 11063343 2426226.8 7061830.1 23701972 -523.24851 0 87360 -527.54626 -527.54626 -220946.37 -68619.739 -121177.07 -473042.31 -527.54626 0 Loop time of 0.546129 on 1 procs for 45 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.248513752 -527.546262717 -527.546262717 Force two-norm initial, final = 20621.6 413.69 Force max component initial, final = 18675.6 372.757 Final line search alpha, max atom move = 1.30992e-08 4.88281e-06 Iterations, force evaluations = 45 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39963 | 0.39963 | 0.39963 | 0.0 | 73.17 Neigh | 0.066295 | 0.066295 | 0.066295 | 0.0 | 12.14 Comm | 0.035511 | 0.035511 | 0.035511 | 0.0 | 6.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.07 Other | | 0.04434 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 63 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 : 87360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87360 -530.15973 -530.15973 -16514136 -3180986.3 -10523350 -35838072 -530.15973 0 87400 -531.78849 -531.78849 -43176.551 -32740.093 -2722.132 -94067.428 -531.78849 0 87500 -531.78866 -531.78866 -17600.815 -105.39594 -16583.397 -36113.652 -531.78866 0 87600 -531.78868 -531.78868 -5093.6262 -6054.7129 -1185.6271 -8040.5385 -531.78868 0 87700 -531.78874 -531.78874 -4950.1146 636.30552 -8009.5282 -7477.1213 -531.78874 0 87800 -531.78874 -531.78874 -4629.8161 -6265.9582 -506.38218 -7117.108 -531.78874 0 87837 -531.78875 -531.78875 -20337.087 -11183.594 -8046.568 -41781.098 -531.78875 0 Loop time of 4.60663 on 1 procs for 477 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.159725177 -531.788746057 -531.788746282 Force two-norm initial, final = 31080.7 35.1481 Force max component initial, final = 28241.2 32.9212 Final line search alpha, max atom move = 7.19352e-07 2.3682e-05 Iterations, force evaluations = 477 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6346 | 3.6346 | 3.6346 | 0.0 | 78.90 Neigh | 0.2813 | 0.2813 | 0.2813 | 0.0 | 6.11 Comm | 0.16549 | 0.16549 | 0.16549 | 0.0 | 3.59 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.0055411 | 0.0055411 | 0.0055411 | 0.0 | 0.12 Other | | 0.5195 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 621 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 : 87837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87837 -530.6811 -530.6811 -6386.5885 -8712.4094 1028.1489 -11475.505 -530.6811 0 87900 -530.68112 -530.68112 -4659.8445 -14137.646 8117.1126 -7959.0006 -530.68112 0 87950 -530.68128 -530.68128 -61278.607 11248.7 -63243.291 -131841.23 -530.68128 0 Loop time of 0.996077 on 1 procs for 113 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.681097466 -530.68127946 -530.68127946 Force two-norm initial, final = 14.5243 123.979 Force max component initial, final = 9.042 103.882 Final line search alpha, max atom move = 2.35017e-08 2.44141e-06 Iterations, force evaluations = 113 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78731 | 0.78731 | 0.78731 | 0.0 | 79.04 Neigh | 0.072262 | 0.072262 | 0.072262 | 0.0 | 7.25 Comm | 0.035673 | 0.035673 | 0.035673 | 0.0 | 3.58 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.0014377 | 0.0014377 | 0.0014377 | 0.0 | 0.14 Other | | 0.09935 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 149 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 : 87950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87950 -530.61663 -530.61663 -69517.434 9960.6208 -68461.445 -150051.48 -530.61663 0 88000 -530.61666 -530.61666 -4853.6779 -150.71516 -6492.6891 -7917.6296 -530.61666 0 88067 -530.61666 -530.61666 -3830.8391 -5744.5746 79.695583 -5827.6382 -530.61666 0 Loop time of 1.18361 on 1 procs for 117 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.616632283 -530.616662241 -530.616662241 Force two-norm initial, final = 137.638 6.83963 Force max component initial, final = 118.231 4.59179 Final line search alpha, max atom move = 1.32921e-07 6.10344e-07 Iterations, force evaluations = 117 2625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89793 | 0.89793 | 0.89793 | 0.0 | 75.86 Neigh | 0.10082 | 0.10082 | 0.10082 | 0.0 | 8.52 Comm | 0.049768 | 0.049768 | 0.049768 | 0.0 | 4.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.0015798 | 0.0015798 | 0.0015798 | 0.0 | 0.13 Other | | 0.1335 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3457 ave 3457 max 3457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 215 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 : 88067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88067 -530.56607 -530.56607 -3423.0389 -5672.5834 364.16833 -4960.7017 -530.56607 0 88100 -530.56607 -530.56607 -1014.5367 -1217.5533 -2282.9571 456.90022 -530.56607 0 88179 -530.56608 -530.56608 -5075.137 -4926.2304 -1701.3376 -8597.843 -530.56608 0 Loop time of 1.27534 on 1 procs for 112 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.566069825 -530.566079324 -530.566079324 Force two-norm initial, final = 6.36795 8.14328 Force max component initial, final = 4.46962 6.77449 Final line search alpha, max atom move = 9.00956e-08 6.10352e-07 Iterations, force evaluations = 112 2453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0506 | 1.0506 | 1.0506 | 0.0 | 82.38 Neigh | 0.050987 | 0.050987 | 0.050987 | 0.0 | 4.00 Comm | 0.035397 | 0.035397 | 0.035397 | 0.0 | 2.78 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.0015967 | 0.0015967 | 0.0015967 | 0.0 | 0.13 Other | | 0.1367 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 124 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 : 88179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88179 -530.52649 -530.52649 -4784.0593 -4999.5919 -1491.9806 -7860.6054 -530.52649 0 88200 -530.52649 -530.52649 604.04602 354.11906 -2674.1056 4132.1246 -530.52649 0 88300 -530.5265 -530.5265 -912.56516 -4567.025 1180.6842 648.64537 -530.5265 0 88346 -530.5265 -530.5265 -4905.7775 -5243.8618 -1312.1698 -8161.3008 -530.5265 0 Loop time of 1.82923 on 1 procs for 167 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.526486404 -530.526498218 -530.526498218 Force two-norm initial, final = 7.67236 7.97934 Force max component initial, final = 6.19361 6.43049 Final line search alpha, max atom move = 9.49152e-08 6.10351e-07 Iterations, force evaluations = 167 3655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4612 | 1.4612 | 1.4612 | 0.0 | 79.88 Neigh | 0.08692 | 0.08692 | 0.08692 | 0.0 | 4.75 Comm | 0.075163 | 0.075163 | 0.075163 | 0.0 | 4.11 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.0020223 | 0.0020223 | 0.0020223 | 0.0 | 0.11 Other | | 0.2038 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 188 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 : 88346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88346 -530.49781 -530.49781 -4706.157 -5373.0492 -1182.0409 -7563.381 -530.49781 0 88400 -530.49781 -530.49781 -5393.769 -3582.4444 -3552.1452 -9046.7175 -530.49781 0 88458 -530.49782 -530.49782 -4917.5636 -5375.3806 -1317.3843 -8059.926 -530.49782 0 Loop time of 1.09926 on 1 procs for 112 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.497805349 -530.497815274 -530.497815274 Force two-norm initial, final = 7.65058 7.99334 Force max component initial, final = 5.95938 6.35059 Final line search alpha, max atom move = 9.61094e-08 6.10351e-07 Iterations, force evaluations = 112 2457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87454 | 0.87454 | 0.87454 | 0.0 | 79.56 Neigh | 0.060221 | 0.060221 | 0.060221 | 0.0 | 5.48 Comm | 0.047033 | 0.047033 | 0.047033 | 0.0 | 4.28 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.0012877 | 0.0012877 | 0.0012877 | 0.0 | 0.12 Other | | 0.1162 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 131 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 : 88458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88458 -530.48166 -530.48166 -4746.5833 -5395.9872 -1263.3418 -7580.4208 -530.48166 0 88500 -530.48166 -530.48166 -1528.7292 -7882.3324 3872.7713 -576.62659 -530.48166 0 88600 -530.48167 -530.48167 -4051.4418 -5934.3378 -133.81312 -6086.1746 -530.48167 0 88696 -530.4818 -530.4818 -5007.2336 -5150.5644 -1506.4401 -8364.6964 -530.4818 0 Loop time of 2.32503 on 1 procs for 238 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.481660639 -530.481795571 -530.481795571 Force two-norm initial, final = 7.7018 8.12049 Force max component initial, final = 5.97278 6.59028 Final line search alpha, max atom move = 9.26139e-08 6.10352e-07 Iterations, force evaluations = 238 5114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.904 | 1.904 | 1.904 | 0.0 | 81.89 Neigh | 0.11254 | 0.11254 | 0.11254 | 0.0 | 4.84 Comm | 0.06763 | 0.06763 | 0.06763 | 0.0 | 2.91 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Modify | 0.0027094 | 0.0027094 | 0.0027094 | 0.0 | 0.12 Other | | 0.2381 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 218 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 : 88696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88696 -530.47943 -530.47943 -4844.3704 -5007.4386 -1527.0939 -7998.5786 -530.47943 0 88700 -530.47943 -530.47943 -4748.6415 -2866.8249 -3651.4161 -7727.6835 -530.47943 0 88800 -530.47944 -530.47944 -3352.8825 -3857.2177 -1504.4063 -4697.0235 -530.47944 0 88845 -530.47944 -530.47944 -11132.75 -7171.63 -4312.7514 -21913.868 -530.47944 0 Loop time of 1.37347 on 1 procs for 149 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -530.479426297 -530.479436712 -530.479436712 Force two-norm initial, final = 7.83361 18.8764 Force max component initial, final = 6.30192 17.2654 Final line search alpha, max atom move = 1.66168e-08 2.86896e-07 Iterations, force evaluations = 149 3254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1218 | 1.1218 | 1.1218 | 0.0 | 81.68 Neigh | 0.073671 | 0.073671 | 0.073671 | 0.0 | 5.36 Comm | 0.044924 | 0.044924 | 0.044924 | 0.0 | 3.27 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.001713 | 0.001713 | 0.001713 | 0.0 | 0.12 Other | | 0.1313 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 155 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 : 88845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88845 -518.73473 -518.73473 3681323 7949557.8 1055890.3 2038520.9 -518.73473 0 88900 -527.78607 -527.78607 -224565.4 -300734.86 -383210.5 10249.164 -527.78607 0 89000 -527.79627 -527.79627 -22532.809 -21521.73 -29336.473 -16740.222 -527.79627 0 89100 -527.79634 -527.79634 -23602.98 -13459.049 -3303.5085 -54046.383 -527.79634 0 89200 -531.52094 -531.52094 -12633.752 8731.1784 -9901.1689 -36731.264 -531.52094 0 89225 -531.52094 -531.52094 -6403.2217 11265.297 -7543.2651 -22931.697 -531.52094 0 Loop time of 2.92316 on 1 procs for 380 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -518.734728098 -531.520936121 -531.520936121 Force two-norm initial, final = 7027.63 22.341 Force max component initial, final = 6263.27 18.1411 Final line search alpha, max atom move = 6.72891e-08 1.2207e-06 Iterations, force evaluations = 380 6901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2764 | 2.2764 | 2.2764 | 0.0 | 77.88 Neigh | 0.1986 | 0.1986 | 0.1986 | 0.0 | 6.79 Comm | 0.099708 | 0.099708 | 0.099708 | 0.0 | 3.41 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.0039539 | 0.0039539 | 0.0039539 | 0.0 | 0.14 Other | | 0.3444 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 450 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 : 89225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89225 -530.49715 -530.49715 -20874.046 -20141.836 -11789.415 -30690.886 -530.49715 0 89300 -530.49749 -530.49749 -21717.434 -7990.1657 -24664.083 -32498.053 -530.49749 0 89375 -530.50917 -530.50917 -18168.134 989.12587 -25478.427 -30015.1 -530.50917 0 Loop time of 1.06098 on 1 procs for 150 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.497146669 -530.509169154 -530.509169154 Force two-norm initial, final = 31.0426 31.7779 Force max component initial, final = 24.2668 23.6911 Final line search alpha, max atom move = 5.15257e-08 1.2207e-06 Iterations, force evaluations = 150 2906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85984 | 0.85984 | 0.85984 | 0.0 | 81.04 Neigh | 0.048601 | 0.048601 | 0.048601 | 0.0 | 4.58 Comm | 0.038436 | 0.038436 | 0.038436 | 0.0 | 3.62 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.0016053 | 0.0016053 | 0.0016053 | 0.0 | 0.15 Other | | 0.1124 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 122 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 : 89375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89375 -530.54781 -530.54781 -18315.12 970.1121 -25742.66 -30172.812 -530.54781 0 89400 -530.54782 -530.54782 -7029.0806 -4553.4652 -11323.705 -5210.0715 -530.54782 0 89500 -530.54787 -530.54787 -2810.7793 -6546.6038 -5902.578 4016.844 -530.54787 0 89600 -530.54822 -530.54822 -17735.034 -21444.759 -2349.5931 -29410.751 -530.54822 0 89700 -530.54884 -530.54884 -64844.888 -31861.621 -29012.229 -133660.81 -530.54884 0 89800 -530.54919 -530.54919 -17297.253 -21192.127 -1693.9535 -29005.679 -530.54919 0 89867 -530.54923 -530.54923 -40433.045 -19566.608 -21867.089 -79865.437 -530.54923 0 Loop time of 3.81363 on 1 procs for 492 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.547810171 -530.549232224 -530.549232446 Force two-norm initial, final = 31.9968 68.5057 Force max component initial, final = 23.8229 63.0411 Final line search alpha, max atom move = 2.53702e-07 1.59937e-05 Iterations, force evaluations = 492 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0745 | 3.0745 | 3.0745 | 0.0 | 80.62 Neigh | 0.15841 | 0.15841 | 0.15841 | 0.0 | 4.15 Comm | 0.14796 | 0.14796 | 0.14796 | 0.0 | 3.88 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.0054462 | 0.0054462 | 0.0054462 | 0.0 | 0.14 Other | | 0.4271 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 402 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 : 89867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89867 -530.59885 -530.59885 -40666.17 -19637.597 -22206.711 -80154.201 -530.59885 0 89900 -530.59886 -530.59886 3562.2741 -8630.6522 1900.5611 17416.913 -530.59886 0 90000 -530.59895 -530.59895 -22786.893 -1536.2379 -26439.111 -40385.331 -530.59895 0 90100 -530.59906 -530.59906 -30841.747 3114.4685 -37594.667 -58045.044 -530.59906 0 90200 -530.59912 -530.59912 -7137.2576 -7725.2211 -7446.2671 -6240.2846 -530.59912 0 90300 -530.60404 -530.60404 -5554.9307 -5790.1845 -4661.7641 -6212.8437 -530.60404 0 90365 -530.60408 -530.60408 -11171.793 -8796.5307 -5985.621 -18733.228 -530.60408 0 Loop time of 3.98484 on 1 procs for 498 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.598848222 -530.604079683 -530.604079722 Force two-norm initial, final = 68.7979 17.3012 Force max component initial, final = 63.272 14.7697 Final line search alpha, max atom move = 7.77948e-08 1.149e-06 Iterations, force evaluations = 498 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3164 | 3.3164 | 3.3164 | 0.0 | 83.23 Neigh | 0.11728 | 0.11728 | 0.11728 | 0.0 | 2.94 Comm | 0.12675 | 0.12675 | 0.12675 | 0.0 | 3.18 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.0049765 | 0.0049765 | 0.0049765 | 0.0 | 0.12 Other | | 0.4192 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 318 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 : 90365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90365 -530.6588 -530.6588 -14102.281 -10610.614 -6680.4879 -25015.74 -530.6588 0 90400 -530.6588 -530.6588 -13178.897 -19358.188 3063.2281 -23241.733 -530.6588 0 90500 -530.65882 -530.65882 -12599.364 -4095.3708 -12145.277 -21557.445 -530.65882 0 90600 -530.65887 -530.65887 -13301.746 -19333.95 2999.2703 -23570.558 -530.65887 0 90700 -530.65892 -530.65892 -26003.672 -9777.7958 -16940.859 -51292.36 -530.65892 0 90725 -530.65892 -530.65892 -29973.862 -6545.9468 -23433.521 -59942.117 -530.65892 0 Loop time of 2.60928 on 1 procs for 360 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 = -530.658795443 -530.658922752 -530.658922752 Force two-norm initial, final = 22.3755 52.8889 Force max component initial, final = 19.7273 47.2685 Final line search alpha, max atom move = 1.4487e-09 6.84779e-08 Iterations, force evaluations = 360 7533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1047 | 2.1047 | 2.1047 | 0.0 | 80.66 Neigh | 0.14643 | 0.14643 | 0.14643 | 0.0 | 5.61 Comm | 0.092426 | 0.092426 | 0.092426 | 0.0 | 3.54 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.0035942 | 0.0035942 | 0.0035942 | 0.0 | 0.14 Other | | 0.262 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 402 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 : 90725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90725 -531.18453 -531.18453 4730530.5 2629379 1345378 10216835 -531.18453 0 90800 -531.75696 -531.75696 -16006.477 -20838.318 1889.1036 -29070.216 -531.75696 0 90900 -531.75707 -531.75707 -1361.4004 -301.68344 -6950.1481 3167.6303 -531.75707 0 91000 -531.7571 -531.7571 -7501.9995 -5637.9216 -6401.257 -10466.82 -531.7571 0 91023 -531.75711 -531.75711 -18041.937 -13932.35 -6379.4791 -33813.981 -531.75711 0 Loop time of 2.65263 on 1 procs for 298 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -531.184526513 -531.757106295 -531.757106295 Force two-norm initial, final = 8839.52 29.6725 Force max component initial, final = 8056.72 26.6645 Final line search alpha, max atom move = 1.12797e-08 3.00767e-07 Iterations, force evaluations = 298 6078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1661 | 2.1661 | 2.1661 | 0.0 | 81.66 Neigh | 0.13073 | 0.13073 | 0.13073 | 0.0 | 4.93 Comm | 0.10829 | 0.10829 | 0.10829 | 0.0 | 4.08 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.0031886 | 0.0031886 | 0.0031886 | 0.0 | 0.12 Other | | 0.2442 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 329 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 : 91023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91023 -525.04341 -525.04341 -20429293 -12284744 -5875339.4 -43127794 -525.04341 0 91100 -531.79085 -531.79085 -3968.3422 -10093.171 8.9732446 -1820.8289 -531.79085 0 91200 -531.79127 -531.79127 -14007.38 76335.276 -92143.405 -26214.01 -531.79127 0 91300 -531.79142 -531.79142 353.26737 -2034.561 -2554.2471 5648.6102 -531.79142 0 91400 -531.79149 -531.79149 -114198.74 -39466.983 -56036.947 -247092.3 -531.79149 0 91500 -531.79153 -531.79153 -4200.0198 -5478.5786 -2608.6009 -4512.8798 -531.79153 0 91515 -531.79153 -531.79153 -2019.7874 -3409.5606 -2949.3129 299.51116 -531.79153 0 Loop time of 4.50995 on 1 procs for 492 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.043414608 -531.791526799 -531.791526819 Force two-norm initial, final = 37581.4 4.02274 Force max component initial, final = 34009.8 2.6883 Final line search alpha, max atom move = 4.45472e-08 1.19756e-07 Iterations, force evaluations = 492 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6476 | 3.6476 | 3.6476 | 0.0 | 80.88 Neigh | 0.23152 | 0.23152 | 0.23152 | 0.0 | 5.13 Comm | 0.17146 | 0.17146 | 0.17146 | 0.0 | 3.80 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.018561 | 0.018561 | 0.018561 | 0.0 | 0.41 Other | | 0.4406 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 547 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 : 91515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91515 -530.58122 -530.58122 2034265 1099477.3 582645.58 4420672.1 -530.58122 0 91600 -531.80034 -531.80034 -12499.871 -6296.2258 -9822.613 -21380.773 -531.80034 0 91700 -531.80051 -531.80051 -18585.019 -16671.457 -2446.7263 -36636.874 -531.80051 0 91800 -531.80056 -531.80056 3117.4336 -2743.1747 442.39032 11653.085 -531.80056 0 91900 -531.8006 -531.8006 -749.02669 -6195.6766 1155.2441 2793.3524 -531.8006 0 92000 -531.80064 -531.80064 -48756.801 -14814.01 -28357.816 -103098.58 -531.80064 0 92005 -531.80064 -531.80064 1799.6158 3568.9261 -6717.6542 8547.5756 -531.80064 0 Loop time of 3.97634 on 1 procs for 490 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.58121837 -531.800639226 -531.800639292 Force two-norm initial, final = 3813.88 10.6081 Force max component initial, final = 3484.93 6.73828 Final line search alpha, max atom move = 8.26609e-08 5.56993e-07 Iterations, force evaluations = 490 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.161 | 3.161 | 3.161 | 0.0 | 79.50 Neigh | 0.25489 | 0.25489 | 0.25489 | 0.0 | 6.41 Comm | 0.13978 | 0.13978 | 0.13978 | 0.0 | 3.52 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.021732 | 0.021732 | 0.021732 | 0.0 | 0.55 Other | | 0.3987 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 628 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 : 92005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92005 -531.3095 -531.3095 -3588473.9 -2512196.5 -457496.88 -7795728.2 -531.3095 0 92100 -531.6843 -531.6843 223191.87 28322.221 139459.5 501793.89 -531.6843 0 92200 -531.68666 -531.68666 -144377.12 -206889.17 88260.979 -314503.19 -531.68666 0 92255 -531.68713 -531.68713 -49050.421 8148.3506 -53767.534 -101532.08 -531.68713 0 Loop time of 2.06107 on 1 procs for 250 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.309495814 -531.687134377 -531.687134377 Force two-norm initial, final = 6661.82 105.566 Force max component initial, final = 6145.84 80.0395 Final line search alpha, max atom move = 3.05025e-08 2.44141e-06 Iterations, force evaluations = 250 4528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5591 | 1.5591 | 1.5591 | 0.0 | 75.65 Neigh | 0.19445 | 0.19445 | 0.19445 | 0.0 | 9.43 Comm | 0.067774 | 0.067774 | 0.067774 | 0.0 | 3.29 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.0025954 | 0.0025954 | 0.0025954 | 0.0 | 0.13 Other | | 0.2371 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 374 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 : 92255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92255 -530.68818 -530.68818 -15738.988 31485.741 -49580.477 -29122.227 -530.68818 0 92300 -530.68821 -530.68821 -21141.785 -11624.416 -9684.0998 -42116.84 -530.68821 0 92314 -530.68821 -530.68821 -4428.4219 -4421.9121 -3724.5911 -5138.7626 -530.68821 0 Loop time of 0.490309 on 1 procs for 59 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.688180822 -530.688206958 -530.688206958 Force two-norm initial, final = 60.5747 7.03076 Force max component initial, final = 39.0841 4.05086 Final line search alpha, max atom move = 1.50663e-07 6.10313e-07 Iterations, force evaluations = 59 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39352 | 0.39352 | 0.39352 | 0.0 | 80.26 Neigh | 0.030342 | 0.030342 | 0.030342 | 0.0 | 6.19 Comm | 0.017065 | 0.017065 | 0.017065 | 0.0 | 3.48 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.13 Other | | 0.04873 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 80 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92314 -530.60918 -530.60918 2108.8249 598.09838 -3000.7511 8729.1275 -530.60918 0 92400 -530.60919 -530.60919 -5742.7859 -3438.3935 -5135.2338 -8654.7304 -530.60919 0 92474 -530.60922 -530.60922 -61988.865 -51550.612 -606.21845 -133809.76 -530.60922 0 Loop time of 1.28316 on 1 procs for 160 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.609182432 -530.609218798 -530.609218798 Force two-norm initial, final = 7.37414 114.95 Force max component initial, final = 6.88113 105.48 Final line search alpha, max atom move = 2.31458e-08 2.44141e-06 Iterations, force evaluations = 160 3358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0391 | 1.0391 | 1.0391 | 0.0 | 80.98 Neigh | 0.054053 | 0.054053 | 0.054053 | 0.0 | 4.21 Comm | 0.047159 | 0.047159 | 0.047159 | 0.0 | 3.68 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.0019767 | 0.0019767 | 0.0019767 | 0.0 | 0.15 Other | | 0.1409 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 132 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 : 92474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92474 -530.49737 -530.49737 -61765.587 -51514.063 -689.98955 -133092.71 -530.49737 0 92500 -530.49739 -530.49739 -20110.832 -12060.739 -7936.0196 -40335.737 -530.49739 0 92600 -530.4974 -530.4974 -874.19966 -6096.8477 1331.9462 2142.3025 -530.4974 0 92700 -530.49743 -530.49743 -5997.328 -4374.8475 -4501.8404 -9115.2963 -530.49743 0 92800 -530.49746 -530.49746 -14924.902 -8542.5377 -7316.8152 -28915.352 -530.49746 0 92900 -530.4975 -530.4975 -1895.3952 -3628.86 -1890.2076 -167.11808 -530.4975 0 92945 -530.49751 -530.49751 -9751.9794 -10602.683 -997.70575 -17655.549 -530.49751 0 Loop time of 4.10955 on 1 procs for 471 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.497373089 -530.497508131 -530.497508134 Force two-norm initial, final = 114.422 16.7189 Force max component initial, final = 104.915 13.9169 Final line search alpha, max atom move = 1.91293e-08 2.6622e-07 Iterations, force evaluations = 471 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3333 | 3.3333 | 3.3333 | 0.0 | 81.11 Neigh | 0.19042 | 0.19042 | 0.19042 | 0.0 | 4.63 Comm | 0.13311 | 0.13311 | 0.13311 | 0.0 | 3.24 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.005558 | 0.005558 | 0.005558 | 0.0 | 0.14 Other | | 0.447 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 399 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 : 92945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92945 -527.71874 -527.71874 -21787707 -32487939 -20967698 -11907485 -527.71874 0 93000 -531.40561 -531.40561 -3036.623 -270.88697 -2814.8763 -6024.1057 -531.40561 0 93100 -531.40562 -531.40562 -253.96473 -119.40253 -455.74413 -186.74752 -531.40562 0 93180 -531.40562 -531.40562 -3852.9775 -737.46618 -3807.9968 -7013.4696 -531.40562 0 Loop time of 2.02682 on 1 procs for 235 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.718740727 -531.405620809 -531.405620809 Force two-norm initial, final = 32532.3 7.10806 Force max component initial, final = 25608.6 5.52647 Final line search alpha, max atom move = 1.10441e-07 6.10351e-07 Iterations, force evaluations = 235 5047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6129 | 1.6129 | 1.6129 | 0.0 | 79.58 Neigh | 0.13396 | 0.13396 | 0.13396 | 0.0 | 6.61 Comm | 0.070035 | 0.070035 | 0.070035 | 0.0 | 3.46 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.0027487 | 0.0027487 | 0.0027487 | 0.0 | 0.14 Other | | 0.2071 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 350 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 : 93180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93180 -530.19138 -530.19138 -4429.327 -2342.8036 -4719.628 -6225.5496 -530.19138 0 93200 -530.19138 -530.19138 4972.1763 -179.47136 448.50354 14647.497 -530.19138 0 93300 -530.19147 -530.19147 -5447.3796 -3236.9177 -4637.7099 -8467.5112 -530.19147 0 93400 -530.19148 -530.19148 -33232.885 -19179.933 -10445.188 -70073.533 -530.19148 0 93500 -530.19163 -530.19163 -66217.073 -20967.499 -34985.636 -142698.08 -530.19163 0 93521 -530.19164 -530.19164 -17255.09 -13693.822 -3168.6895 -34902.758 -530.19164 0 Loop time of 3.29888 on 1 procs for 341 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.191382271 -530.191639598 -530.191639598 Force two-norm initial, final = 7.23028 30.3576 Force max component initial, final = 4.90589 27.5015 Final line search alpha, max atom move = 4.43867e-08 1.2207e-06 Iterations, force evaluations = 341 7219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6654 | 2.6654 | 2.6654 | 0.0 | 80.80 Neigh | 0.19346 | 0.19346 | 0.19346 | 0.0 | 5.86 Comm | 0.097004 | 0.097004 | 0.097004 | 0.0 | 2.94 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.0040972 | 0.0040972 | 0.0040972 | 0.0 | 0.12 Other | | 0.3388 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 344 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 : 93521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93521 -530.00906 -530.00906 -16846.15 -13926.575 -3155.4318 -33456.443 -530.00906 0 93600 -530.00908 -530.00908 -1981.2537 -6560.5434 1228.3362 -611.55394 -530.00908 0 93700 -530.00914 -530.00914 -9123.8991 -11098.346 243.29976 -16516.651 -530.00914 0 93800 -530.00916 -530.00916 -4786.0262 -6178.3614 -1328.3748 -6851.3424 -530.00916 0 93900 -530.00917 -530.00917 -345.09131 1147.9476 -5301.6924 3118.4709 -530.00917 0 93986 -530.00918 -530.00918 -828.14914 452.02157 -4959.9121 2023.4431 -530.00918 0 Loop time of 4.03971 on 1 procs for 465 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.009061503 -530.009179509 -530.009179533 Force two-norm initial, final = 29.4176 5.06209 Force max component initial, final = 26.3625 3.90819 Final line search alpha, max atom move = 4.97858e-08 1.94572e-07 Iterations, force evaluations = 465 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2671 | 3.2671 | 3.2671 | 0.0 | 80.87 Neigh | 0.20891 | 0.20891 | 0.20891 | 0.0 | 5.17 Comm | 0.14022 | 0.14022 | 0.14022 | 0.0 | 3.47 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.0056908 | 0.0056908 | 0.0056908 | 0.0 | 0.14 Other | | 0.4177 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 475 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 : 93986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93986 -529.81424 -529.81424 -490.56584 -19.146656 -5010.2571 3557.7062 -529.81424 0 94000 -529.81424 -529.81424 -1116.396 -5612.8528 250.58466 2013.08 -529.81424 0 94100 -529.81429 -529.81429 -3415.5583 2867.4551 -10264.15 -2849.9796 -529.81429 0 94200 -529.81432 -529.81432 -1123.7479 -4319.6957 -1019.5964 1968.0485 -529.81432 0 94300 -529.81434 -529.81434 -3792.7268 -6513.1285 -879.49282 -3985.5591 -529.81434 0 94400 -529.81439 -529.81439 -2548.6466 -7875.8031 1555.2713 -1325.4081 -529.81439 0 94463 -529.8145 -529.8145 -17989.458 -14645.431 -3734.5559 -35588.388 -529.8145 0 Loop time of 4.10963 on 1 procs for 477 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.814239053 -529.814501013 -529.814501013 Force two-norm initial, final = 5.73367 31.1912 Force max component initial, final = 3.94778 28.0396 Final line search alpha, max atom move = 4.35087e-08 1.21997e-06 Iterations, force evaluations = 477 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2473 | 3.2473 | 3.2473 | 0.0 | 79.02 Neigh | 0.21703 | 0.21703 | 0.21703 | 0.0 | 5.28 Comm | 0.1677 | 0.1677 | 0.1677 | 0.0 | 4.08 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.0056493 | 0.0056493 | 0.0056493 | 0.0 | 0.14 Other | | 0.4718 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 475 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 : 94463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94463 -529.51588 -529.51588 2709238.2 4934446.5 1737278.5 1455989.6 -529.51588 0 94500 -530.66245 -530.66245 -16658.056 -21447.817 4315.2569 -32841.608 -530.66245 0 94600 -530.66249 -530.66249 79173.694 66658.822 20660.787 150201.47 -530.66249 0 94700 -530.66259 -530.66259 -4242.5549 -2655.6755 -2005.2855 -8066.7037 -530.66259 0 94756 -530.6626 -530.6626 -2682.3901 233.18219 -1872.3846 -6407.9677 -530.6626 0 Loop time of 2.64471 on 1 procs for 293 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.515882113 -530.662597846 -530.662597846 Force two-norm initial, final = 4353.73 6.90494 Force max component initial, final = 3887.84 5.05051 Final line search alpha, max atom move = 1.20849e-07 6.1035e-07 Iterations, force evaluations = 293 6236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0662 | 2.0662 | 2.0662 | 0.0 | 78.13 Neigh | 0.1869 | 0.1869 | 0.1869 | 0.0 | 7.07 Comm | 0.1054 | 0.1054 | 0.1054 | 0.0 | 3.99 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.0040021 | 0.0040021 | 0.0040021 | 0.0 | 0.15 Other | | 0.2821 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 431 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 : 94756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94756 -529.42119 -529.42119 -13428.839 -13822.158 -15425.75 -11038.609 -529.42119 0 94800 -529.4214 -529.4214 -21606.109 -11476.488 -12781.745 -40560.094 -529.4214 0 94900 -529.42142 -529.42142 -19043.967 -6991.2438 -13923.784 -36216.873 -529.42142 0 95000 -529.42145 -529.42145 -12589.098 -17869.223 4244.1125 -24142.182 -529.42145 0 95007 -529.42145 -529.42145 -12575.242 -17862.865 4248.6547 -24111.514 -529.42145 0 Loop time of 2.22259 on 1 procs for 251 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.421187298 -529.421453214 -529.421453214 Force two-norm initial, final = 18.9407 25.5556 Force max component initial, final = 12.1573 19.002 Final line search alpha, max atom move = 6.42404e-08 1.2207e-06 Iterations, force evaluations = 251 5277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7881 | 1.7881 | 1.7881 | 0.0 | 80.45 Neigh | 0.1178 | 0.1178 | 0.1178 | 0.0 | 5.30 Comm | 0.080193 | 0.080193 | 0.080193 | 0.0 | 3.61 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.00 Modify | 0.0027859 | 0.0027859 | 0.0027859 | 0.0 | 0.13 Other | | 0.2336 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 266 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 : 95007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95007 -529.64128 -529.64128 3466072.6 1403702.5 7080720.3 1913794.9 -529.64128 0 95100 -530.35363 -530.35363 -892229.1 -340235.41 -601934.45 -1734517.4 -530.35363 0 95200 -530.3578 -530.3578 -51653.424 -36184.074 12785.192 -131561.39 -530.3578 0 95300 -530.35857 -530.35857 -62604.64 -33601.583 -13989.418 -140222.92 -530.35857 0 95400 -530.35878 -530.35878 -3440.7245 -3442.3446 -6333.8386 -545.99047 -530.35878 0 95500 -530.35914 -530.35914 -12132.379 -8734.6607 2945.8544 -30608.331 -530.35914 0 95525 -530.35914 -530.35914 -13797.897 -8930.4049 358.91138 -32822.199 -530.35914 0 Loop time of 4.25453 on 1 procs for 518 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.641278362 -530.359142799 -530.359142799 Force two-norm initial, final = 6065.15 29.0043 Force max component initial, final = 5580.28 25.8657 Final line search alpha, max atom move = 4.71938e-08 1.2207e-06 Iterations, force evaluations = 518 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3692 | 3.3692 | 3.3692 | 0.0 | 79.19 Neigh | 0.29013 | 0.29013 | 0.29013 | 0.0 | 6.82 Comm | 0.157 | 0.157 | 0.157 | 0.0 | 3.69 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.0053263 | 0.0053263 | 0.0053263 | 0.0 | 0.13 Other | | 0.4328 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 655 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 : 95525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95525 -522.54166 -522.54166 14652192 2496362.5 9348759.2 32111455 -522.54166 0 95600 -525.82216 -525.82216 -38012.802 -17795.831 -20196.945 -76045.63 -525.82216 0 95700 -525.82221 -525.82221 -16650.336 -18322.14 -2393.4696 -29235.399 -525.82221 0 95800 -525.82229 -525.82229 2220.2302 14481.384 -21010.188 13189.494 -525.82229 0 95896 -525.82236 -525.82236 -43394.508 20079.066 -63289.759 -86972.832 -525.82236 0 Loop time of 2.59635 on 1 procs for 371 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 = -522.541663633 -525.822361173 -525.822361173 Force two-norm initial, final = 27815.1 91.2045 Force max component initial, final = 25305.9 68.5398 Final line search alpha, max atom move = 3.56203e-08 2.44141e-06 Iterations, force evaluations = 371 7355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0584 | 2.0584 | 2.0584 | 0.0 | 79.28 Neigh | 0.15417 | 0.15417 | 0.15417 | 0.0 | 5.94 Comm | 0.090336 | 0.090336 | 0.090336 | 0.0 | 3.48 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.0036268 | 0.0036268 | 0.0036268 | 0.0 | 0.14 Other | | 0.2897 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 381 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 : 95896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95896 -529.19197 -529.19197 -23074605 -4553033.3 -14765777 -49905004 -529.19197 0 95900 -530.70639 -530.70639 -309792.4 -2243164.7 1702578.2 -388790.75 -530.70639 0 96000 -531.05535 -531.05535 -26239.254 -21487.444 -7408.1402 -49822.18 -531.05535 0 96100 -531.05553 -531.05553 -65345.683 -71165.324 12771.642 -137643.37 -531.05553 0 96200 -531.05561 -531.05561 -39931.446 -15366.574 -24742.987 -79684.777 -531.05561 0 96300 -531.0558 -531.0558 -10151.792 -6564.4207 -9703.3218 -14187.635 -531.0558 0 96391 -531.05602 -531.05602 -5576.5442 -6464.1519 -5928.0915 -4337.3893 -531.05602 0 Loop time of 4.41522 on 1 procs for 495 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.191970094 -531.056021966 -531.056021975 Force two-norm initial, final = 42407.5 8.97516 Force max component initial, final = 39329.5 5.09392 Final line search alpha, max atom move = 1.13138e-07 5.76317e-07 Iterations, force evaluations = 495 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4803 | 3.4803 | 3.4803 | 0.0 | 78.82 Neigh | 0.27823 | 0.27823 | 0.27823 | 0.0 | 6.30 Comm | 0.14043 | 0.14043 | 0.14043 | 0.0 | 3.18 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.0048447 | 0.0048447 | 0.0048447 | 0.0 | 0.11 Other | | 0.5113 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 565 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 : 96391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96391 -528.8799 -528.8799 -2515.422 -5578.4731 -4114.4436 2146.6506 -528.8799 0 96400 -528.88013 -528.88013 -8483.8802 -4627.8405 -8977.9806 -11845.819 -528.88013 0 96500 -528.88025 -528.88025 2486.4975 -7543.6036 2073.2378 12929.858 -528.88025 0 96600 -528.8803 -528.8803 173.2617 -6005.7913 -1336.6138 7862.1902 -528.8803 0 96700 -528.88033 -528.88033 -2815.6078 -5130.4251 -4611.8573 1295.4589 -528.88033 0 96800 -528.88039 -528.88039 -16139.289 -19883.613 -69.976985 -28464.277 -528.88039 0 96827 -528.88096 -528.88096 -17095.768 2053.7591 -23128.568 -30212.495 -528.88096 0 Loop time of 4.43255 on 1 procs for 436 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.8798954 -528.880955174 -528.880955174 Force two-norm initial, final = 7.55029 33.2983 Force max component initial, final = 4.39565 23.8029 Final line search alpha, max atom move = 5.12833e-08 1.22069e-06 Iterations, force evaluations = 436 8905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6285 | 3.6285 | 3.6285 | 0.0 | 81.86 Neigh | 0.19058 | 0.19058 | 0.19058 | 0.0 | 4.30 Comm | 0.15491 | 0.15491 | 0.15491 | 0.0 | 3.49 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.0047784 | 0.0047784 | 0.0047784 | 0.0 | 0.11 Other | | 0.4536 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 417 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 : 96827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96827 -528.85084 -528.85084 -16823.07 2096.3177 -23038.411 -29527.116 -528.85084 0 96900 -528.85656 -528.85656 -25674.969 -13333.485 -11563.205 -52128.215 -528.85656 0 97000 -528.85722 -528.85722 -193891.35 -215637.81 62850.51 -428886.76 -528.85722 0 97100 -528.85758 -528.85758 -12666.664 -18032.345 4043.1216 -24010.77 -528.85758 0 97200 -528.85769 -528.85769 -5128.5931 -5239.1151 -3049.1445 -7097.5197 -528.85769 0 97300 -528.85778 -528.85778 -67484.755 -6234.3915 -51752.942 -144466.93 -528.85778 0 97309 -528.8578 -528.8578 -4569.9462 -1891.2563 -6002.4257 -5816.1565 -528.8578 0 Loop time of 4.90141 on 1 procs for 482 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.850841018 -528.857796353 -528.857796358 Force two-norm initial, final = 32.8919 8.97884 Force max component initial, final = 23.2637 4.7279 Final line search alpha, max atom move = 1.12172e-07 5.30339e-07 Iterations, force evaluations = 482 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9198 | 3.9198 | 3.9198 | 0.0 | 79.97 Neigh | 0.30046 | 0.30046 | 0.30046 | 0.0 | 6.13 Comm | 0.18928 | 0.18928 | 0.18928 | 0.0 | 3.86 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.0057707 | 0.0057707 | 0.0057707 | 0.0 | 0.12 Other | | 0.486 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 644 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 : 97309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97309 -528.87186 -528.87186 -4716.8696 -1888.1386 -6073.7802 -6188.69 -528.87186 0 97400 -528.87188 -528.87188 -18149.064 -13517.039 -4837.0556 -36093.098 -528.87188 0 97500 -528.87232 -528.87232 8544.88 8048.5957 -5525.1902 23111.234 -528.87232 0 97547 -528.87234 -528.87234 -4732.2675 -3465.8053 -4290.3473 -6440.6498 -528.87234 0 Loop time of 2.12964 on 1 procs for 238 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.871857439 -528.872337449 -528.872337449 Force two-norm initial, final = 9.12967 8.70924 Force max component initial, final = 4.87217 5.07024 Final line search alpha, max atom move = 1.20369e-07 6.10298e-07 Iterations, force evaluations = 238 5054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.711 | 1.711 | 1.711 | 0.0 | 80.34 Neigh | 0.13597 | 0.13597 | 0.13597 | 0.0 | 6.38 Comm | 0.079344 | 0.079344 | 0.079344 | 0.0 | 3.73 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.0028565 | 0.0028565 | 0.0028565 | 0.0 | 0.13 Other | | 0.2004 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 301 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 : 97547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97547 -528.93188 -528.93188 -4949.3611 -3565.8781 -4265.9361 -7016.2692 -528.93188 0 97600 -528.93191 -528.93191 -4562.5024 -4679.3309 -2827.9957 -6180.1805 -528.93191 0 97700 -528.93199 -528.93199 -62034.06 -36037.952 -16366.499 -133697.73 -528.93199 0 97743 -528.932 -528.932 -16810.37 -15199.862 -1713.6172 -33517.631 -528.932 0 Loop time of 1.61744 on 1 procs for 196 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 = -528.931880164 -528.93199952 -528.93199952 Force two-norm initial, final = 8.91926 30.2569 Force max component initial, final = 5.52347 26.386 Final line search alpha, max atom move = 4.62634e-08 1.2207e-06 Iterations, force evaluations = 196 4216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2656 | 1.2656 | 1.2656 | 0.0 | 78.25 Neigh | 0.12824 | 0.12824 | 0.12824 | 0.0 | 7.93 Comm | 0.058423 | 0.058423 | 0.058423 | 0.0 | 3.61 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.0023234 | 0.0023234 | 0.0023234 | 0.0 | 0.14 Other | | 0.1628 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 270 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 : 97743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97743 -529.03794 -529.03794 -17156.654 -15285.861 -1709.0274 -34475.072 -529.03794 0 97800 -529.03795 -529.03795 -4181.3365 -5082.605 -1841.8476 -5619.5569 -529.03795 0 97900 -529.03797 -529.03797 -14928.441 -16806 1631.8741 -29611.196 -529.03797 0 97910 -529.03797 -529.03797 -4647.5556 -4362.7908 -2953.3404 -6626.5355 -529.03797 0 Loop time of 1.49019 on 1 procs for 167 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.037936071 -529.037968087 -529.037968087 Force two-norm initial, final = 30.9063 8.36914 Force max component initial, final = 27.1398 5.21658 Final line search alpha, max atom move = 1.16996e-07 6.10321e-07 Iterations, force evaluations = 167 3553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1478 | 1.1478 | 1.1478 | 0.0 | 77.03 Neigh | 0.10756 | 0.10756 | 0.10756 | 0.0 | 7.22 Comm | 0.063977 | 0.063977 | 0.063977 | 0.0 | 4.29 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.0019317 | 0.0019317 | 0.0019317 | 0.0 | 0.13 Other | | 0.1688 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 267 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 : 97910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97910 -523.85948 -523.85948 -8521394.6 -6540104.5 -2397306.4 -16626773 -523.85948 0 98000 -526.0011 -526.0011 -157348.06 -63501.28 -107739.47 -300803.42 -526.0011 0 98100 -526.00124 -526.00124 -79287.816 -39467.723 -25122.965 -173272.76 -526.00124 0 98200 -526.98604 -526.98604 100676.46 109264.16 -147925.24 340690.47 -526.98604 0 98300 -527.07142 -527.07142 -158687.73 -57981.584 -148398.76 -269682.85 -527.07142 0 98400 -527.07218 -527.07218 -22317.621 -18732.749 25296.968 -73517.081 -527.07218 0 98468 -527.07219 -527.07219 -50247.607 -27778.63 -5141.1129 -117823.08 -527.07219 0 Loop time of 3.80493 on 1 procs for 558 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.859477408 -527.072193379 -527.07219338 Force two-norm initial, final = 14841.5 99.0344 Force max component initial, final = 13089 92.7503 Final line search alpha, max atom move = 2.63143e-08 2.44066e-06 Iterations, force evaluations = 558 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9976 | 2.9976 | 2.9976 | 0.0 | 78.78 Neigh | 0.25835 | 0.25835 | 0.25835 | 0.0 | 6.79 Comm | 0.14547 | 0.14547 | 0.14547 | 0.0 | 3.82 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.0048995 | 0.0048995 | 0.0048995 | 0.0 | 0.13 Other | | 0.3985 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 670 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 : 98468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98468 -529.37254 -529.37254 -43761.805 -19419.587 -17379.061 -94486.767 -529.37254 0 98476 -529.37255 -529.37255 -3903.9098 -2300.552 -3166.8658 -6244.3117 -529.37255 0 Loop time of 0.154429 on 1 procs for 8 steps with 116 atoms 41.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.372544938 -529.372546287 -529.372546287 Force two-norm initial, final = 78.7136 7.26093 Force max component initial, final = 74.3952 4.91653 Final line search alpha, max atom move = 1.24083e-07 6.10059e-07 Iterations, force evaluations = 8 185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13921 | 0.13921 | 0.13921 | 0.0 | 90.14 Neigh | 0.0056133 | 0.0056133 | 0.0056133 | 0.0 | 3.63 Comm | 0.0023758 | 0.0023758 | 0.0023758 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.63 Other | | 0.006259 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 98476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98476 -526.06906 -526.06906 6918889.9 6294662 10686859 3775149 -526.06906 0 98500 -530.43423 -530.43423 -2558477.4 -1057275.2 -613366.42 -6004790.4 -530.43423 0 98600 -530.44078 -530.44078 -13617.201 -3346.1833 -1492.0537 -36013.367 -530.44078 0 98700 -530.44094 -530.44094 -4226.38 -1973.2476 -2856.2193 -7849.6731 -530.44094 0 98800 -530.44095 -530.44095 -4832.653 -8810.5055 13985.057 -19672.51 -530.44095 0 98900 -530.44097 -530.44097 12506.298 2837.1938 9392.9861 25288.715 -530.44097 0 98952 -530.44098 -530.44098 -4602.6974 -2587.0043 -2997.4179 -8223.6699 -530.44098 0 Loop time of 4.28766 on 1 procs for 476 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.06905786 -530.440977312 -530.440977312 Force two-norm initial, final = 10410.1 8.38669 Force max component initial, final = 8414.41 6.4829 Final line search alpha, max atom move = 9.41479e-08 6.10351e-07 Iterations, force evaluations = 476 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4318 | 3.4318 | 3.4318 | 0.0 | 80.04 Neigh | 0.28848 | 0.28848 | 0.28848 | 0.0 | 6.73 Comm | 0.13682 | 0.13682 | 0.13682 | 0.0 | 3.19 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.0051916 | 0.0051916 | 0.0051916 | 0.0 | 0.12 Other | | 0.4252 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 711 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 : 98952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98952 -529.76606 -529.76606 -7234.6616 -4086.1111 -6514.0689 -11103.805 -529.76606 0 99000 -529.76608 -529.76608 1966.3732 -8714.5616 5579.006 9034.6752 -529.76608 0 99100 -529.76613 -529.76613 -16736.099 -14234.474 -3647.8294 -32325.992 -529.76613 0 99200 -529.76616 -529.76616 -15503.154 -17813.604 1039.7564 -29735.613 -529.76616 0 99300 -529.76618 -529.76618 23182.328 7616.9586 5828.0673 56101.957 -529.76618 0 99400 -529.76625 -529.76625 -25597.437 -13761.179 -11115.248 -51915.883 -529.76625 0 99425 -529.76627 -529.76627 -21431.625 -8325.3029 -13357.54 -42612.034 -529.76627 0 Loop time of 3.55609 on 1 procs for 473 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.766064884 -529.766270533 -529.766270538 Force two-norm initial, final = 11.2787 36.9451 Force max component initial, final = 8.75167 33.5837 Final line search alpha, max atom move = 3.11584e-08 1.04641e-06 Iterations, force evaluations = 473 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8338 | 2.8338 | 2.8338 | 0.0 | 79.69 Neigh | 0.20513 | 0.20513 | 0.20513 | 0.0 | 5.77 Comm | 0.1314 | 0.1314 | 0.1314 | 0.0 | 3.70 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.0051348 | 0.0051348 | 0.0051348 | 0.0 | 0.14 Other | | 0.3804 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 550 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 : 99425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99425 -529.97027 -529.97027 -21879.955 -7832.8627 -13336.444 -44470.558 -529.97027 0 99495 -529.97028 -529.97028 -5128.4346 -5930.5319 -1913.2198 -7541.5522 -529.97028 0 Loop time of 0.573338 on 1 procs for 70 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.970270048 -529.970276128 -529.970276128 Force two-norm initial, final = 38.1881 8.21648 Force max component initial, final = 35.0488 5.94375 Final line search alpha, max atom move = 1.02688e-07 6.10351e-07 Iterations, force evaluations = 70 1519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46356 | 0.46356 | 0.46356 | 0.0 | 80.85 Neigh | 0.032168 | 0.032168 | 0.032168 | 0.0 | 5.61 Comm | 0.019596 | 0.019596 | 0.019596 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.13 Other | | 0.05727 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 74 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 : 99495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99495 -530.16869 -530.16869 -5697.6007 -5650.3562 -1943.3763 -9499.0695 -530.16869 0 99500 -530.16869 -530.16869 -4977.9291 -5332.5842 -1694.9932 -7906.21 -530.16869 0 99600 -530.16927 -530.16927 -4931.5945 -3379.336 -2794.4525 -8620.9951 -530.16927 0 99700 -530.16928 -530.16928 -4069.149 -5354.4759 -106.98202 -6745.9891 -530.16928 0 99800 -530.16928 -530.16928 -14010.9 -6894.7712 -6456.9857 -28680.943 -530.16928 0 99900 -530.16929 -530.16929 -4263.7757 631.3083 -6396.2866 -7026.3489 -530.16929 0 99953 -530.16929 -530.16929 -1617.6219 -1842.2609 -1736.1559 -1274.4489 -530.16929 0 Loop time of 3.61373 on 1 procs for 458 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.168685 -530.169294693 -530.169294707 Force two-norm initial, final = 9.21631 2.75159 Force max component initial, final = 7.48654 1.45183 Final line search alpha, max atom move = 4.37006e-08 6.3446e-08 Iterations, force evaluations = 458 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8619 | 2.8619 | 2.8619 | 0.0 | 79.19 Neigh | 0.21085 | 0.21085 | 0.21085 | 0.0 | 5.83 Comm | 0.15006 | 0.15006 | 0.15006 | 0.0 | 4.15 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.004936 | 0.004936 | 0.004936 | 0.0 | 0.14 Other | | 0.3858 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 600 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 : 99953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99953 -530.35609 -530.35609 -2283.5764 -1784.5804 -1807.9017 -3258.247 -530.35609 0 100000 -530.3561 -530.3561 -1543.6855 -949.72338 -2063.4716 -1617.8616 -530.3561 0 100100 -530.3561 -530.3561 551.59748 -1825.196 512.75148 2967.237 -530.3561 0 100200 -530.35611 -530.35611 -26920.79 -13695.214 -9224.2063 -57842.949 -530.35611 0 100292 -530.35611 -530.35611 -6603.0439 -3265.2701 -3711.0717 -12832.79 -530.35611 0 Loop time of 2.76796 on 1 procs for 339 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -530.356094067 -530.356110808 -530.356110808 Force two-norm initial, final = 3.52067 11.1679 Force max component initial, final = 2.56737 10.1116 Final line search alpha, max atom move = 1.84472e-08 1.86531e-07 Iterations, force evaluations = 339 7556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1821 | 2.1821 | 2.1821 | 0.0 | 78.83 Neigh | 0.15577 | 0.15577 | 0.15577 | 0.0 | 5.63 Comm | 0.097626 | 0.097626 | 0.097626 | 0.0 | 3.53 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.00 Modify | 0.0039728 | 0.0039728 | 0.0039728 | 0.0 | 0.14 Other | | 0.3284 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 427 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 : 100292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100292 -530.52289 -530.52289 -7264.8702 -3320.9752 -3747.1689 -14726.466 -530.52289 0 100300 -530.52289 -530.52289 -4119.9421 -4653.7352 119.4108 -7825.5021 -530.52289 0 100400 -530.52289 -530.52289 -540.1003 -263.7197 -1546.6902 190.10902 -530.52289 0 100500 -530.523 -530.523 -15607.963 -16842.789 3770.4589 -33751.559 -530.523 0 100600 -530.523 -530.523 -1262.0234 -1345.3736 -702.29163 -1738.405 -530.523 0 100700 -530.52301 -530.52301 -2706.5691 -4436.4456 1344.0176 -5027.2793 -530.52301 0 100744 -530.52301 -530.52301 -4064.0953 714.30928 -5033.9201 -7872.675 -530.52301 0 Loop time of 3.84258 on 1 procs for 452 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.522890414 -530.523007633 -530.523007633 Force two-norm initial, final = 12.5394 8.07371 Force max component initial, final = 11.6038 6.20269 Final line search alpha, max atom move = 9.8401e-08 6.10351e-07 Iterations, force evaluations = 452 9986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0203 | 3.0203 | 3.0203 | 0.0 | 78.60 Neigh | 0.21454 | 0.21454 | 0.21454 | 0.0 | 5.58 Comm | 0.22034 | 0.22034 | 0.22034 | 0.0 | 5.73 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.0061879 | 0.0061879 | 0.0061879 | 0.0 | 0.16 Other | | 0.381 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 572 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100744 -530.66078 -530.66078 -4594.9042 619.55309 -4999.5766 -9404.6892 -530.66078 0 100790 -530.66078 -530.66078 -4135.553 -1765.5003 -2127.6864 -8513.4724 -530.66078 0 Loop time of 0.333448 on 1 procs for 46 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.660776395 -530.660778053 -530.660778053 Force two-norm initial, final = 9.02099 7.25905 Force max component initial, final = 7.40988 6.70769 Final line search alpha, max atom move = 9.09878e-08 6.10318e-07 Iterations, force evaluations = 46 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26222 | 0.26222 | 0.26222 | 0.0 | 78.64 Neigh | 0.024998 | 0.024998 | 0.024998 | 0.0 | 7.50 Comm | 0.01229 | 0.01229 | 0.01229 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.13 Other | | 0.03351 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 74 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 : 100790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100790 -531.31585 -531.31585 -8449964.6 -7113599.5 -72128.442 -18164166 -531.31585 0 100800 -531.7901 -531.7901 1797034.8 -101330.46 1487647.2 4004787.7 -531.7901 0 100900 -531.81253 -531.81253 -14164.842 -5924.3935 -6126.1854 -30443.947 -531.81253 0 100908 -531.81253 -531.81253 -4511.0554 -1524.9679 -2889.9217 -9118.2766 -531.81253 0 Loop time of 0.796355 on 1 procs for 118 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.315852648 -531.812525459 -531.812525459 Force two-norm initial, final = 16144.9 8.06403 Force max component initial, final = 14311.4 7.18403 Final line search alpha, max atom move = 8.49595e-08 6.10351e-07 Iterations, force evaluations = 118 2231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61722 | 0.61722 | 0.61722 | 0.0 | 77.51 Neigh | 0.06749 | 0.06749 | 0.06749 | 0.0 | 8.47 Comm | 0.029397 | 0.029397 | 0.029397 | 0.0 | 3.69 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.13 Other | | 0.08117 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 188 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100908 -530.83184 -530.83184 -1234.9794 1180.5472 -2668.4497 -2217.0357 -530.83184 0 101000 -530.83184 -530.83184 -4411.821 -2126.9058 -1821.2396 -9287.3176 -530.83184 0 101039 -530.83184 -530.83184 -4411.6488 -2128.1434 -1819.7381 -9287.065 -530.83184 0 Loop time of 1.00439 on 1 procs for 131 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.831835105 -530.831835979 -530.831835979 Force two-norm initial, final = 3.33969 7.81227 Force max component initial, final = 2.10237 7.31693 Final line search alpha, max atom move = 8.34163e-08 6.10352e-07 Iterations, force evaluations = 131 2978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80082 | 0.80082 | 0.80082 | 0.0 | 79.73 Neigh | 0.061234 | 0.061234 | 0.061234 | 0.0 | 6.10 Comm | 0.036971 | 0.036971 | 0.036971 | 0.0 | 3.68 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.0014262 | 0.0014262 | 0.0014262 | 0.0 | 0.14 Other | | 0.1039 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 178 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 : 101039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101039 -530.86557 -530.86557 -4721.2095 -2636.5938 -1713.9718 -9813.0628 -530.86557 0 101100 -530.86557 -530.86557 -4258.1262 -1430.1387 -2576.4047 -8767.8354 -530.86557 0 101111 -530.86557 -530.86557 -4187.6785 -3154.7442 -747.5091 -8660.7822 -530.86557 0 Loop time of 0.548955 on 1 procs for 72 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.865567783 -530.86556836 -530.86556836 Force two-norm initial, final = 8.29128 7.4381 Force max component initial, final = 7.73135 6.82351 Final line search alpha, max atom move = 8.94483e-08 6.10351e-07 Iterations, force evaluations = 72 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43301 | 0.43301 | 0.43301 | 0.0 | 78.88 Neigh | 0.038399 | 0.038399 | 0.038399 | 0.0 | 7.00 Comm | 0.020438 | 0.020438 | 0.020438 | 0.0 | 3.72 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.14 Other | | 0.05631 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 106 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 : 101111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101111 -530.86727 -530.86727 -4336.363 -3650.0047 -556.14485 -8802.9394 -530.86727 0 101200 -530.86727 -530.86727 -2069.0173 1351.4891 -3876.9667 -3681.5744 -530.86727 0 101300 -530.86727 -530.86727 -3444.1134 -4206.2229 745.95254 -6872.0698 -530.86727 0 101316 -530.86727 -530.86727 -3083.2202 -4042.4197 865.82205 -6073.0628 -530.86727 0 Loop time of 1.43783 on 1 procs for 205 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.867270114 -530.867274897 -530.867274897 Force two-norm initial, final = 7.67233 6.127 Force max component initial, final = 6.93551 4.78473 Final line search alpha, max atom move = 1.27562e-07 6.10352e-07 Iterations, force evaluations = 205 4468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1405 | 1.1405 | 1.1405 | 0.0 | 79.32 Neigh | 0.097768 | 0.097768 | 0.097768 | 0.0 | 6.80 Comm | 0.05189 | 0.05189 | 0.05189 | 0.0 | 3.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.0018823 | 0.0018823 | 0.0018823 | 0.0 | 0.13 Other | | 0.1457 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 285 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 : 101316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101316 -530.84111 -530.84111 -3065.8118 -4468.6104 1138.4593 -5867.2844 -530.84111 0 101340 -530.84111 -530.84111 -2767.5346 -4331.0224 1235.2821 -5206.8635 -530.84111 0 Loop time of 0.1804 on 1 procs for 24 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.841105221 -530.841105223 -530.841105223 Force two-norm initial, final = 6.20649 5.78017 Force max component initial, final = 4.62261 4.10229 Final line search alpha, max atom move = 1.48783e-07 6.10349e-07 Iterations, force evaluations = 24 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13729 | 0.13729 | 0.13729 | 0.0 | 76.10 Neigh | 0.01793 | 0.01793 | 0.01793 | 0.0 | 9.94 Comm | 0.0070028 | 0.0070028 | 0.0070028 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.14 Other | | 0.01793 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 48 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 : 101340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101340 -531.18957 -531.18957 -4348235.6 -1077109.2 -2640934.5 -9326663.1 -531.18957 0 101400 -531.66724 -531.66724 -173285.64 -93158.738 -39873.692 -386824.48 -531.66724 0 101500 -531.66732 -531.66732 596.83704 571.07483 -1041.0943 2260.5305 -531.66732 0 101600 -531.66732 -531.66732 16278.116 22709.169 -11300.391 37425.572 -531.66732 0 101700 -531.66733 -531.66733 -1266.8429 -1007.739 -892.7787 -1900.0108 -531.66733 0 101800 -531.66733 -531.66733 -4370.159 -2903.3876 -1426.0789 -8781.0106 -531.66733 0 101817 -531.66733 -531.66733 -356.44153 -1255.3638 98.003422 88.035757 -531.66733 0 Loop time of 4.08817 on 1 procs for 477 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.189567686 -531.667329728 -531.66732973 Force two-norm initial, final = 8092.31 1.59232 Force max component initial, final = 7348.12 0.989016 Final line search alpha, max atom move = 2.45853e-07 2.43152e-07 Iterations, force evaluations = 477 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2231 | 3.2231 | 3.2231 | 0.0 | 78.84 Neigh | 0.27388 | 0.27388 | 0.27388 | 0.0 | 6.70 Comm | 0.15013 | 0.15013 | 0.15013 | 0.0 | 3.67 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.0052595 | 0.0052595 | 0.0052595 | 0.0 | 0.13 Other | | 0.4357 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 672 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 : 101817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101817 -530.64797 -530.64797 -1266068.2 -276340.3 -771285.24 -2750579 -530.64797 0 101900 -530.78742 -530.78742 -105423.32 20655.628 -127727.17 -209198.41 -530.78742 0 102000 -530.80808 -530.80808 -59031.556 -36652.186 -15205.117 -125237.37 -530.80808 0 102100 -530.80935 -530.80935 -11610.291 16723.221 -28699.593 -22854.502 -530.80935 0 102200 -530.80945 -530.80945 -15771.315 -11140.222 -2611.0371 -33562.686 -530.80945 0 102300 -530.80947 -530.80947 -33726.506 -19692.462 -7943.4054 -73543.652 -530.80947 0 102330 -530.80947 -530.80947 -16099.146 -13646.824 -24.213088 -34626.4 -530.80947 0 Loop time of 3.6643 on 1 procs for 513 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.647973257 -530.809468607 -530.809469072 Force two-norm initial, final = 2379.52 29.7595 Force max component initial, final = 2166.94 27.2781 Final line search alpha, max atom move = 2.37773e-08 6.48598e-07 Iterations, force evaluations = 513 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8462 | 2.8462 | 2.8462 | 0.0 | 77.67 Neigh | 0.29006 | 0.29006 | 0.29006 | 0.0 | 7.92 Comm | 0.13804 | 0.13804 | 0.13804 | 0.0 | 3.77 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.0049381 | 0.0049381 | 0.0049381 | 0.0 | 0.13 Other | | 0.385 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 773 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 : 102330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102330 -530.66513 -530.66513 -1863.6699 -10877.232 8791.7698 -3505.5478 -530.66513 0 102400 -530.66515 -530.66515 -19258.724 -14972.339 -715.805 -42088.027 -530.66515 0 102447 -530.66515 -530.66515 -14504.534 4525.1191 -16967.895 -31070.825 -530.66515 0 Loop time of 0.956673 on 1 procs for 117 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 = -530.665133915 -530.665149374 -530.665149374 Force two-norm initial, final = 12.2579 31.0744 Force max component initial, final = 8.5687 24.4765 Final line search alpha, max atom move = 4.98725e-08 1.2207e-06 Iterations, force evaluations = 117 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7456 | 0.7456 | 0.7456 | 0.0 | 77.94 Neigh | 0.072972 | 0.072972 | 0.072972 | 0.0 | 7.63 Comm | 0.036104 | 0.036104 | 0.036104 | 0.0 | 3.77 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.001375 | 0.001375 | 0.001375 | 0.0 | 0.14 Other | | 0.1006 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 190 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 : 102447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102447 -530.59742 -530.59742 -19981.116 3482.3908 -20240.008 -43185.731 -530.59742 0 102500 -530.59742 -530.59742 -851.70787 -708.13665 -692.88428 -1154.1027 -530.59742 0 102600 -530.59742 -530.59742 -1197.9138 -561.32662 -1130.7597 -1901.655 -530.59742 0 102700 -530.59746 -530.59746 -6545.1018 -4093.2559 -1782.3746 -13759.675 -530.59746 0 102800 -530.59769 -530.59769 -824.63564 -771.4213 -12.752165 -1689.7334 -530.59769 0 102895 -530.59769 -530.59769 -678.01929 276.3571 -966.75061 -1343.6644 -530.59769 0 Loop time of 4.91941 on 1 procs for 448 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.597415967 -530.597689783 -530.597689783 Force two-norm initial, final = 39.8013 1.70249 Force max component initial, final = 34.0202 1.05828 Final line search alpha, max atom move = 2.88165e-07 3.04961e-07 Iterations, force evaluations = 448 10021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8253 | 3.8253 | 3.8253 | 0.0 | 77.76 Neigh | 0.35983 | 0.35983 | 0.35983 | 0.0 | 7.31 Comm | 0.19748 | 0.19748 | 0.19748 | 0.0 | 4.01 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.0051053 | 0.0051053 | 0.0051053 | 0.0 | 0.10 Other | | 0.5316 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 743 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102895 -530.53422 -530.53422 -239.60066 339.26002 -663.19925 -394.86276 -530.53422 0 102900 -530.53422 -530.53422 -918.92674 -493.96749 -346.6782 -1916.1345 -530.53422 0 102975 -530.53423 -530.53423 -3952.5206 -2990.0905 -199.386 -8668.0854 -530.53423 0 Loop time of 0.872579 on 1 procs for 80 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.534223525 -530.534227315 -530.534227315 Force two-norm initial, final = 1.25482 7.41937 Force max component initial, final = 0.522363 6.82734 Final line search alpha, max atom move = 8.93981e-08 6.10351e-07 Iterations, force evaluations = 80 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69485 | 0.69485 | 0.69485 | 0.0 | 79.63 Neigh | 0.068628 | 0.068628 | 0.068628 | 0.0 | 7.86 Comm | 0.0246 | 0.0246 | 0.0246 | 0.0 | 2.82 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.11 Other | | 0.08354 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 140 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 : 102975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102975 -530.47924 -530.47924 -5741.2448 -7589.169 -626.65821 -9007.9071 -530.47924 0 103000 -530.47924 -530.47924 -1910.2135 -1714.5205 -3591.3529 -424.76708 -530.47924 0 103100 -530.47925 -530.47925 -5931.7612 -3027.421 -5856.8961 -8910.9665 -530.47925 0 103147 -530.47925 -530.47925 -5544.8337 -5897.6639 -2660.2354 -8076.6018 -530.47925 0 Loop time of 1.65915 on 1 procs for 172 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.479239205 -530.479254554 -530.479254554 Force two-norm initial, final = 9.46438 8.34664 Force max component initial, final = 7.095 6.36142 Final line search alpha, max atom move = 9.59456e-08 6.10351e-07 Iterations, force evaluations = 172 3721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2884 | 1.2884 | 1.2884 | 0.0 | 77.65 Neigh | 0.08757 | 0.08757 | 0.08757 | 0.0 | 5.28 Comm | 0.069085 | 0.069085 | 0.069085 | 0.0 | 4.16 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.0017304 | 0.0017304 | 0.0017304 | 0.0 | 0.10 Other | | 0.2123 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 181 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 : 103147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103147 -530.44013 -530.44013 -2744.1173 -596.34856 -1707.4583 -5928.5452 -530.44013 0 103200 -530.44013 -530.44013 -26979.683 -12728.863 -8729.0324 -59481.154 -530.44013 0 103300 -530.44013 -530.44013 -3950.5145 -765.91856 -2472.1669 -8613.458 -530.44013 0 103400 -530.44013 -530.44013 -607.45557 -104.01922 -541.6409 -1176.7066 -530.44013 0 103500 -530.44013 -530.44013 1041.5009 1917.6818 -1057.4171 2264.2381 -530.44013 0 103573 -530.44013 -530.44013 2148.228 -649.86729 2199.9124 4894.6388 -530.44013 0 Loop time of 4.00001 on 1 procs for 426 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.440127818 -530.440133801 -530.440133821 Force two-norm initial, final = 5.1652 4.60102 Force max component initial, final = 4.66954 3.85519 Final line search alpha, max atom move = 7.12599e-07 2.74721e-06 Iterations, force evaluations = 426 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0729 | 3.0729 | 3.0729 | 0.0 | 76.82 Neigh | 0.36851 | 0.36851 | 0.36851 | 0.0 | 9.21 Comm | 0.17562 | 0.17562 | 0.17562 | 0.0 | 4.39 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.0046086 | 0.0046086 | 0.0046086 | 0.0 | 0.12 Other | | 0.3783 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 804 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103573 -526.69472 -526.69472 -7130642.1 -16491399 -800097.36 -4100430.2 -526.69472 0 103600 -527.15821 -527.15821 121155.56 227060.17 243801.7 -107395.19 -527.15821 0 103700 -527.15923 -527.15923 -1599.435 -534.50988 2274.7006 -6538.4957 -527.15923 0 103777 -527.15923 -527.15923 -2134.9059 -1462.2826 -125.72554 -4816.7096 -527.15923 0 Loop time of 1.40502 on 1 procs for 204 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -526.694723724 -527.159230531 -527.159230531 Force two-norm initial, final = 13572.3 4.31463 Force max component initial, final = 12989.2 3.79335 Final line search alpha, max atom move = 1.76098e-08 6.68e-08 Iterations, force evaluations = 204 3849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1464 | 1.1464 | 1.1464 | 0.0 | 81.59 Neigh | 0.076882 | 0.076882 | 0.076882 | 0.0 | 5.47 Comm | 0.046796 | 0.046796 | 0.046796 | 0.0 | 3.33 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.0017726 | 0.0017726 | 0.0017726 | 0.0 | 0.13 Other | | 0.1332 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 212 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 : 103777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103777 -530.3787 -530.3787 4592.228 14149.216 492.00597 -864.53786 -530.3787 0 103800 -530.37871 -530.37871 3441.3521 8981.0675 6179.6359 -4836.6472 -530.37871 0 103809 -530.37872 -530.37872 -59023.054 -7436.027 -24618.882 -145014.25 -530.37872 0 Loop time of 0.214044 on 1 procs for 32 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 = -530.378702464 -530.378715714 -530.378715714 Force two-norm initial, final = 11.542 119.409 Force max component initial, final = 11.1433 114.207 Final line search alpha, max atom move = 2.1377e-08 2.44141e-06 Iterations, force evaluations = 32 609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16931 | 0.16931 | 0.16931 | 0.0 | 79.10 Neigh | 0.016526 | 0.016526 | 0.016526 | 0.0 | 7.72 Comm | 0.0075638 | 0.0075638 | 0.0075638 | 0.0 | 3.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.12 Other | | 0.02035 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 46 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103809 -530.40038 -530.40038 -67710.758 -27930.692 -25644.022 -149557.56 -530.40038 0 103900 -530.40038 -530.40038 -9740.4584 -4687.1223 -2944.4114 -21589.842 -530.40038 0 104000 -530.40038 -530.40038 2959.6999 1289.7638 952.41824 6636.9176 -530.40038 0 104100 -530.40038 -530.40038 -4178.2314 -1923.5494 -1381.5181 -9229.6267 -530.40038 0 104200 -530.40038 -530.40038 -535.3793 -199.35886 -233.19434 -1173.5847 -530.40038 0 104227 -530.40038 -530.40038 -716.49379 -499.38486 -91.940259 -1558.1563 -530.40038 0 Loop time of 3.85637 on 1 procs for 418 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.400375043 -530.400383181 -530.400383181 Force two-norm initial, final = 124.744 1.9013 Force max component initial, final = 117.785 1.22714 Final line search alpha, max atom move = 2.48397e-07 3.04818e-07 Iterations, force evaluations = 418 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9023 | 2.9023 | 2.9023 | 0.0 | 75.26 Neigh | 0.46144 | 0.46144 | 0.46144 | 0.0 | 11.97 Comm | 0.13797 | 0.13797 | 0.13797 | 0.0 | 3.58 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.0048094 | 0.0048094 | 0.0048094 | 0.0 | 0.12 Other | | 0.3498 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 1063 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104227 -522.77725 -522.77725 10537104 22618723 3232484.6 5760104 -522.77725 0 104300 -531.19471 -531.19471 -3207775.2 -4377139 868228.79 -6114415.4 -531.19471 0 104400 -531.29168 -531.29168 -1795.0857 1890.8321 -1885.9898 -5390.0995 -531.29168 0 104500 -531.29169 -531.29169 -28279.427 -25498.367 -5908.0467 -53431.868 -531.29169 0 104600 -531.2917 -531.2917 -11302.285 -5521.3895 -4461.9775 -23923.489 -531.2917 0 104700 -531.2917 -531.2917 -389.95925 -631.87642 -302.33117 -235.67015 -531.2917 0 104712 -531.2917 -531.2917 -8541.9105 -3962.8136 -3377.5254 -18285.392 -531.2917 0 Loop time of 3.46475 on 1 procs for 485 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.777251928 -531.291701057 -531.291701603 Force two-norm initial, final = 18816 15.4524 Force max component initial, final = 17813.5 14.4233 Final line search alpha, max atom move = 1.57326e-07 2.26916e-06 Iterations, force evaluations = 485 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7506 | 2.7506 | 2.7506 | 0.0 | 79.39 Neigh | 0.25013 | 0.25013 | 0.25013 | 0.0 | 7.22 Comm | 0.1228 | 0.1228 | 0.1228 | 0.0 | 3.54 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.004714 | 0.004714 | 0.004714 | 0.0 | 0.14 Other | | 0.3363 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 679 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 : 104712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104712 -530.44651 -530.44651 -11152.93 -9475.1185 -4250.2096 -19733.462 -530.44651 0 104800 -530.44653 -530.44653 -39842.27 -21712.497 -14516.545 -83297.768 -530.44653 0 104900 -530.4466 -530.4466 2076.0548 -621.75509 -2602.5786 9452.498 -530.4466 0 105000 -530.44662 -530.44662 -18458.659 -10294.178 -9063.7698 -36018.029 -530.44662 0 105100 -530.44663 -530.44663 -2071.5814 -3233.105 -3202.3912 220.75183 -530.44663 0 105180 -530.44664 -530.44664 -2070.7511 -3229.1597 -3198.3157 215.22205 -530.44664 0 Loop time of 3.31273 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 = max force evaluations Energy initial, next-to-last, final = -530.44650538 -530.446639625 -530.446639643 Force two-norm initial, final = 17.9424 3.74265 Force max component initial, final = 15.5616 2.54644 Final line search alpha, max atom move = 4.7575e-08 1.21147e-07 Iterations, force evaluations = 468 10020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6943 | 2.6943 | 2.6943 | 0.0 | 81.33 Neigh | 0.16259 | 0.16259 | 0.16259 | 0.0 | 4.91 Comm | 0.11589 | 0.11589 | 0.11589 | 0.0 | 3.50 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.00 Modify | 0.0046425 | 0.0046425 | 0.0046425 | 0.0 | 0.14 Other | | 0.3352 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 461 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 : 105180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105180 -530.49251 -530.49251 -2239.9969 -3207.675 -3442.7372 -69.578637 -530.49251 0 105200 -530.49252 -530.49252 325.74014 -965.35146 -3660.7452 5603.3171 -530.49252 0 105300 -530.49259 -530.49259 -5865.7902 -5635.6794 -3768.797 -8192.894 -530.49259 0 105400 -530.49261 -530.49261 -2612.4555 563.52582 -7516.4066 -884.48574 -530.49261 0 105500 -530.49264 -530.49264 -1021.068 -5173.1419 -316.33441 2426.2722 -530.49264 0 105600 -530.49266 -530.49266 -1582.723 1726.7626 -7822.988 1348.0563 -530.49266 0 105666 -530.49268 -530.49268 1612.8357 -7093.3057 3816.7922 8115.0204 -530.49268 0 Loop time of 3.39205 on 1 procs for 486 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.492512978 -530.492681842 -530.492681917 Force two-norm initial, final = 3.85527 10.3277 Force max component initial, final = 2.7148 6.39877 Final line search alpha, max atom move = 1.54584e-07 9.8915e-07 Iterations, force evaluations = 486 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7484 | 2.7484 | 2.7484 | 0.0 | 81.02 Neigh | 0.17436 | 0.17436 | 0.17436 | 0.0 | 5.14 Comm | 0.11988 | 0.11988 | 0.11988 | 0.0 | 3.53 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.00 Modify | 0.0046694 | 0.0046694 | 0.0046694 | 0.0 | 0.14 Other | | 0.3447 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3460 ave 3460 max 3460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 444 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 : 105666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105666 -530.62055 -530.62055 -168459.04 -132425.95 -15668.51 -357282.66 -530.62055 0 105700 -530.6235 -530.6235 -57206.885 -4853.3529 -50374.456 -116392.85 -530.6235 0 105800 -530.62406 -530.62406 -14388.097 -14975.993 -2203.835 -25984.462 -530.62406 0 105894 -530.6241 -530.6241 -17282.968 273.63506 -19396.511 -32726.028 -530.6241 0 Loop time of 1.76119 on 1 procs for 228 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.620547831 -530.624099674 -530.624099674 Force two-norm initial, final = 316.697 32.0401 Force max component initial, final = 281.724 25.8047 Final line search alpha, max atom move = 4.73054e-08 1.2207e-06 Iterations, force evaluations = 228 4452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3734 | 1.3734 | 1.3734 | 0.0 | 77.98 Neigh | 0.1272 | 0.1272 | 0.1272 | 0.0 | 7.22 Comm | 0.056558 | 0.056558 | 0.056558 | 0.0 | 3.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.0021408 | 0.0021408 | 0.0021408 | 0.0 | 0.12 Other | | 0.2019 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 302 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 : 105894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105894 -530.58722 -530.58722 3331193.3 1717748.9 1003985.3 7271845.8 -530.58722 0 105900 -531.01488 -531.01488 -24096463 -13127186 -5672524.7 -53489677 -531.01488 0 106000 -531.66113 -531.66113 -17050.847 -10982.874 -7368.8177 -32800.849 -531.66113 0 106100 -531.66153 -531.66153 -15897.42 654.17777 -18323.142 -30023.296 -531.66153 0 106200 -531.66162 -531.66162 -15901.378 7312.6349 -25141.506 -29875.264 -531.66162 0 106275 -531.66169 -531.66169 -15798.279 -14421.764 -2835.9327 -30137.141 -531.66169 0 Loop time of 2.98025 on 1 procs for 381 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.587216249 -531.66168547 -531.66168547 Force two-norm initial, final = 6258.81 31.2404 Force max component initial, final = 5733.88 23.7638 Final line search alpha, max atom move = 5.13681e-08 1.2207e-06 Iterations, force evaluations = 381 7810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3663 | 2.3663 | 2.3663 | 0.0 | 79.40 Neigh | 0.21405 | 0.21405 | 0.21405 | 0.0 | 7.18 Comm | 0.097961 | 0.097961 | 0.097961 | 0.0 | 3.29 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.0035944 | 0.0035944 | 0.0035944 | 0.0 | 0.12 Other | | 0.2982 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 594 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 : 106275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106275 -530.66539 -530.66539 -32191.02 -26292.779 -3662.7684 -66617.511 -530.66539 0 106300 -530.66539 -530.66539 -11704.042 -6607.3689 -7471.4966 -21033.26 -530.66539 0 106400 -530.66545 -530.66545 3635.1185 -328.49069 -1592.2598 12826.106 -530.66545 0 106500 -530.66546 -530.66546 -3952.5492 -431.45361 -7540.829 -3885.3651 -530.66546 0 106600 -530.66548 -530.66548 1084.49 -1747.4398 -2143.3053 7144.2152 -530.66548 0 106700 -530.6655 -530.6655 -5422.1078 -1052.9993 -8034.3656 -7178.9583 -530.6655 0 106765 -530.6656 -530.6656 -6923.0583 30610.983 -41647.211 -9732.9467 -530.6656 0 Loop time of 4.34243 on 1 procs for 490 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.665388352 -530.665593226 -530.665597011 Force two-norm initial, final = 57.3613 50.6252 Force max component initial, final = 52.5311 32.84 Final line search alpha, max atom move = 1.1553e-08 3.79399e-07 Iterations, force evaluations = 490 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5593 | 3.5593 | 3.5593 | 0.0 | 81.97 Neigh | 0.20323 | 0.20323 | 0.20323 | 0.0 | 4.68 Comm | 0.14423 | 0.14423 | 0.14423 | 0.0 | 3.32 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.0047181 | 0.0047181 | 0.0047181 | 0.0 | 0.11 Other | | 0.4308 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 426 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 : 106765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106765 -530.72646 -530.72646 -3298629.7 -1881519.2 -1050486.6 -6963883.2 -530.72646 0 106800 -532.26011 -532.26011 -2536505.9 -2371659.5 746657.41 -5984515.6 -532.26011 0 106900 -532.63338 -532.63338 -1226.8945 -653.07838 -5173.1871 2145.5822 -532.63338 0 107000 -532.63339 -532.63339 -2130.4254 -3256.5986 -3212.3766 77.698869 -532.63339 0 107100 -532.63339 -532.63339 -2130.3231 -3255.0192 -3210.5899 74.639847 -532.63339 0 107200 -532.6334 -532.6334 -2130.1923 -3253.3401 -3208.8126 71.575842 -532.6334 0 107243 -532.6334 -532.6334 -6080.8729 -5016.6558 -4597.0559 -8628.9068 -532.6334 0 Loop time of 4.03464 on 1 procs for 478 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.726456738 -532.633396373 -532.633396444 Force two-norm initial, final = 6396.07 8.84014 Force max component initial, final = 5490.99 6.80409 Final line search alpha, max atom move = 3.31419e-08 2.255e-07 Iterations, force evaluations = 478 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2073 | 3.2073 | 3.2073 | 0.0 | 79.50 Neigh | 0.29062 | 0.29062 | 0.29062 | 0.0 | 7.20 Comm | 0.13787 | 0.13787 | 0.13787 | 0.0 | 3.42 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.0048988 | 0.0048988 | 0.0048988 | 0.0 | 0.12 Other | | 0.3938 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 691 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107243 -530.88571 -530.88571 8596480.1 4596615 2634980 18557845 -530.88571 0 107300 -531.60389 -531.60389 -131905.89 -50994.141 -40390.414 -304333.12 -531.60389 0 107400 -531.60512 -531.60512 -1510.2656 -950.06739 -4684.1504 1103.4209 -531.60512 0 107500 -531.60567 -531.60567 -7369.5571 -4988.462 -4405.7586 -12714.451 -531.60567 0 107600 -531.60658 -531.60658 -63607.841 -29812.9 -20783.818 -140226.8 -531.60658 0 107700 -531.60661 -531.60661 -2273.0673 -2779.5401 -915.12744 -3124.5344 -531.60661 0 107719 -531.60661 -531.60661 -2272.5607 -2779.3131 -914.95534 -3123.4137 -531.60661 0 Loop time of 3.49111 on 1 procs for 476 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 = -530.885709919 -531.60660565 -531.60660565 Force two-norm initial, final = 16032.2 6.20105 Force max component initial, final = 14633.4 2.88817 Final line search alpha, max atom move = 2.47973e-07 7.16187e-07 Iterations, force evaluations = 476 9597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7736 | 2.7736 | 2.7736 | 0.0 | 79.45 Neigh | 0.24612 | 0.24612 | 0.24612 | 0.0 | 7.05 Comm | 0.12051 | 0.12051 | 0.12051 | 0.0 | 3.45 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.0045557 | 0.0045557 | 0.0045557 | 0.0 | 0.13 Other | | 0.3462 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 648 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 : 107719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107719 -522.47494 -522.47494 330190.13 173194.26 90581.218 726794.92 -522.47494 0 107800 -527.5309 -527.5309 -606370.6 549540.1 -1020436.3 -1348215.7 -527.5309 0 107900 -527.54361 -527.54361 -53447.484 -14245.359 -30796.263 -115300.83 -527.54361 0 108000 -527.54423 -527.54423 -29786.069 -40192.531 14338.63 -63504.307 -527.54423 0 108100 -527.54423 -527.54423 -29052.202 -39832.333 14558.561 -61882.835 -527.54423 0 108200 -527.54425 -527.54425 18501.326 11132.208 1178.9853 43192.785 -527.54425 0 108262 -527.54434 -527.54434 126737.3 64960.572 33134.911 282116.42 -527.54434 0 Loop time of 3.82402 on 1 procs for 543 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.474944043 -527.544315753 -527.544335218 Force two-norm initial, final = 617.288 232.597 Force max component initial, final = 572.823 222.363 Final line search alpha, max atom move = 3.59532e-09 7.99468e-07 Iterations, force evaluations = 543 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0144 | 3.0144 | 3.0144 | 0.0 | 78.83 Neigh | 0.33018 | 0.33018 | 0.33018 | 0.0 | 8.63 Comm | 0.13743 | 0.13743 | 0.13743 | 0.0 | 3.59 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.0048034 | 0.0048034 | 0.0048034 | 0.0 | 0.13 Other | | 0.3371 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 925 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 : 108262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108262 -530.6866 -530.6866 109234.21 52020.408 31597.844 244084.38 -530.6866 0 108300 -530.68661 -530.68661 -3126.0151 -5866.7248 1325.3694 -4836.69 -530.68661 0 108400 -530.68662 -530.68662 -1474.1677 2340.5971 -5779.6147 -983.48542 -530.68662 0 108500 -530.68662 -530.68662 2956.7162 5484.7212 -5458.4823 8843.9095 -530.68662 0 108600 -530.68663 -530.68663 -15095.118 -6790.4245 -7250.119 -31244.81 -530.68663 0 108700 -530.68663 -530.68663 -1576.8641 -2407.2621 -949.02869 -1374.3016 -530.68663 0 108720 -530.68663 -530.68663 -132.76579 -1434.1974 -794.33018 1830.2302 -530.68663 0 Loop time of 3.52991 on 1 procs for 458 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.686599773 -530.686631572 -530.686631575 Force two-norm initial, final = 201.333 2.17004 Force max component initial, final = 192.399 1.44265 Final line search alpha, max atom move = 1.88835e-07 2.72422e-07 Iterations, force evaluations = 458 10020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8877 | 2.8877 | 2.8877 | 0.0 | 81.81 Neigh | 0.16308 | 0.16308 | 0.16308 | 0.0 | 4.62 Comm | 0.11561 | 0.11561 | 0.11561 | 0.0 | 3.28 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.0045907 | 0.0045907 | 0.0045907 | 0.0 | 0.13 Other | | 0.3588 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 460 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 : 108720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108720 -530.6173 -530.6173 449.17322 -977.03033 -846.3948 3170.9448 -530.6173 0 108800 -530.61731 -530.61731 -10235.385 -5579.4649 -4641.8011 -20484.89 -530.61731 0 108900 -530.61739 -530.61739 -1232.0726 339.84452 -3366.4424 -669.61977 -530.61739 0 109000 -530.61739 -530.61739 -4834.2664 -887.03542 -4975.8886 -8639.8751 -530.61739 0 109100 -530.6174 -530.6174 177.0036 333.06436 -2214.5295 2412.4759 -530.6174 0 109174 -530.6174 -530.6174 -10933.285 -16130.496 5837.8841 -22507.242 -530.6174 0 Loop time of 3.32783 on 1 procs for 454 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 = -530.617302204 -530.617400304 -530.617400304 Force two-norm initial, final = 2.86943 23.5788 Force max component initial, final = 2.49946 17.7399 Final line search alpha, max atom move = 6.88097e-08 1.22068e-06 Iterations, force evaluations = 454 9886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7193 | 2.7193 | 2.7193 | 0.0 | 81.71 Neigh | 0.14956 | 0.14956 | 0.14956 | 0.0 | 4.49 Comm | 0.11665 | 0.11665 | 0.11665 | 0.0 | 3.51 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.0045235 | 0.0045235 | 0.0045235 | 0.0 | 0.14 Other | | 0.3377 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 414 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 : 109174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109174 -530.51425 -530.51425 -10724.766 -16126.143 5753.7769 -21801.932 -530.51425 0 109200 -530.51425 -530.51425 -59.859575 -425.64342 -1860.6216 2106.6863 -530.51425 0 109300 -530.51474 -530.51474 -11725.311 -14852.816 4785.1394 -25108.255 -530.51474 0 109400 -530.51475 -530.51475 -4570.3531 -1927.431 -2797.5513 -8986.077 -530.51475 0 109500 -530.51475 -530.51475 -457.62565 -1305.2664 -137.87244 70.261922 -530.51475 0 109600 -530.51475 -530.51475 -145.79375 476.90556 -1714.87 800.58313 -530.51475 0 109627 -530.51475 -530.51475 -389.06619 -1172.853 -212.91061 218.56507 -530.51475 0 Loop time of 3.59324 on 1 procs for 453 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.514251665 -530.514753881 -530.514753882 Force two-norm initial, final = 23.1479 1.40151 Force max component initial, final = 17.1842 0.924333 Final line search alpha, max atom move = 2.68362e-07 2.48056e-07 Iterations, force evaluations = 453 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8576 | 2.8576 | 2.8576 | 0.0 | 79.53 Neigh | 0.24499 | 0.24499 | 0.24499 | 0.0 | 6.82 Comm | 0.1273 | 0.1273 | 0.1273 | 0.0 | 3.54 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.0049007 | 0.0049007 | 0.0049007 | 0.0 | 0.14 Other | | 0.3583 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 653 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 : 109627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109627 -530.38152 -530.38152 -79.136546 -1203.0975 -235.02448 1200.7123 -530.38152 0 109694 -530.38153 -530.38153 -4230.667 -4378.3778 -275.55198 -8038.0713 -530.38153 0 Loop time of 0.536345 on 1 procs for 67 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 = -530.381523179 -530.381527598 -530.381527598 Force two-norm initial, final = 1.75428 7.52416 Force max component initial, final = 0.947989 6.33364 Final line search alpha, max atom move = 9.63643e-08 6.10337e-07 Iterations, force evaluations = 67 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42735 | 0.42735 | 0.42735 | 0.0 | 79.68 Neigh | 0.032828 | 0.032828 | 0.032828 | 0.0 | 6.12 Comm | 0.018535 | 0.018535 | 0.018535 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.14 Other | | 0.05689 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 77 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 : 109694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109694 -530.22435 -530.22435 -3861.9425 -4479.5251 -282.84387 -6823.4585 -530.22435 0 109700 -530.22435 -530.22435 -930.29364 -984.69666 -1530.6836 -275.50066 -530.22435 0 109800 -530.22435 -530.22435 -1217.6914 -1463.6014 -1260.7787 -928.69407 -530.22435 0 109900 -530.2244 -530.2244 -17402.42 -2894.5956 -12636.533 -36676.13 -530.2244 0 110000 -530.22441 -530.22441 -1009.7176 417.54121 -2943.9523 -502.74171 -530.22441 0 110100 -530.22442 -530.22442 7556.2801 3618.6524 634.4231 18415.765 -530.22442 0 110147 -530.22443 -530.22443 -23637.027 -9539.6118 -10746.745 -50624.724 -530.22443 0 Loop time of 3.43245 on 1 procs for 453 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.224346864 -530.22442854 -530.224428592 Force two-norm initial, final = 6.82111 42.4112 Force max component initial, final = 5.37658 39.8884 Final line search alpha, max atom move = 1.76613e-07 7.04481e-06 Iterations, force evaluations = 453 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7564 | 2.7564 | 2.7564 | 0.0 | 80.30 Neigh | 0.20313 | 0.20313 | 0.20313 | 0.0 | 5.92 Comm | 0.12259 | 0.12259 | 0.12259 | 0.0 | 3.57 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.00 Modify | 0.00471 | 0.00471 | 0.00471 | 0.0 | 0.14 Other | | 0.3455 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 569 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 : 110147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110147 -530.05026 -530.05026 -23239.948 -9743.4818 -10748.821 -49227.542 -530.05026 0 110200 -530.05026 -530.05026 831.14016 -231.69637 -1292.7339 4017.8507 -530.05026 0 110300 -530.05028 -530.05028 -3677.8374 -5251.6327 279.91626 -6061.7958 -530.05028 0 110400 -530.05029 -530.05029 -481.40798 1317.9598 -3901.7784 1139.5946 -530.05029 0 110500 -530.0503 -530.0503 -3838.937 -5402.8121 331.4648 -6445.4636 -530.0503 0 110598 -530.0503 -530.0503 -9231.0738 -1382.1436 -8101.3588 -18209.719 -530.0503 0 Loop time of 3.55342 on 1 procs for 451 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.050261563 -530.050302273 -530.050302314 Force two-norm initial, final = 41.4201 16.688 Force max component initial, final = 38.7879 14.3478 Final line search alpha, max atom move = 1.51574e-07 2.17476e-06 Iterations, force evaluations = 451 10027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8219 | 2.8219 | 2.8219 | 0.0 | 79.41 Neigh | 0.24606 | 0.24606 | 0.24606 | 0.0 | 6.92 Comm | 0.12869 | 0.12869 | 0.12869 | 0.0 | 3.62 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.00 Modify | 0.0053704 | 0.0053704 | 0.0053704 | 0.0 | 0.15 Other | | 0.3513 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 666 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 : 110598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110598 -529.86479 -529.86479 -8895.8661 -1813.5021 -8140.606 -16733.49 -529.86479 0 110600 -529.86479 -529.86479 -4533.0433 2.7939684 -6523.196 -7078.7279 -529.86479 0 110671 -529.8648 -529.8648 -4317.9571 -5503.3253 -679.81725 -6770.7289 -529.8648 0 Loop time of 0.58658 on 1 procs for 73 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 = -529.864792139 -529.864795042 -529.864795042 Force two-norm initial, final = 15.7864 7.57798 Force max component initial, final = 13.1847 5.33481 Final line search alpha, max atom move = 1.14409e-07 6.10348e-07 Iterations, force evaluations = 73 1659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4668 | 0.4668 | 0.4668 | 0.0 | 79.58 Neigh | 0.04139 | 0.04139 | 0.04139 | 0.0 | 7.06 Comm | 0.020763 | 0.020763 | 0.020763 | 0.0 | 3.54 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.14 Other | | 0.05678 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 116 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 : 110671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110671 -526.30156 -526.30156 -10179008 -10836021 -13847254 -5853749.5 -526.30156 0 110700 -527.24527 -527.24527 -726333.86 -54271.851 -611713.7 -1513016 -527.24527 0 110800 -530.78407 -530.78407 -12301.27 11350.096 -188068.56 139814.66 -530.78407 0 110900 -530.79069 -530.79069 21785.694 2608.6306 65262.249 -2513.798 -530.79069 0 111000 -530.79625 -530.79625 -30373.637 -17467.917 18024.403 -91677.398 -530.79625 0 111100 -530.79682 -530.79682 -63751.758 -30553.205 -24162.621 -136539.45 -530.79682 0 111200 -530.79817 -530.79817 -17846.625 -8335.976 -37859.395 -7344.503 -530.79817 0 111218 -530.79823 -530.79823 14791.155 5486.2385 -590.688 39477.913 -530.79823 0 Loop time of 3.51009 on 1 procs for 547 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.301557737 -530.798229201 -530.798230483 Force two-norm initial, final = 14882 38.7123 Force max component initial, final = 10910.6 31.0664 Final line search alpha, max atom move = 3.01108e-07 9.35436e-06 Iterations, force evaluations = 547 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7518 | 2.7518 | 2.7518 | 0.0 | 78.40 Neigh | 0.28456 | 0.28456 | 0.28456 | 0.0 | 8.11 Comm | 0.12747 | 0.12747 | 0.12747 | 0.0 | 3.63 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.0046604 | 0.0046604 | 0.0046604 | 0.0 | 0.13 Other | | 0.3415 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 780 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 : 111218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111218 -526.21947 -526.21947 -1450669.9 -474804.51 -3115488.6 -761716.65 -526.21947 0 111300 -526.23278 -526.23278 -82.422623 -1059.1916 941.01896 -129.09522 -526.23278 0 111365 -526.23289 -526.23289 -7468.2065 2381.5107 2026.1332 -26812.263 -526.23289 0 Loop time of 1.05388 on 1 procs for 147 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 = -526.219471541 -526.232894964 -526.232894964 Force two-norm initial, final = 2588.24 22.5198 Force max component initial, final = 2452.18 21.1033 Final line search alpha, max atom move = 5.7844e-08 1.2207e-06 Iterations, force evaluations = 147 2995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83849 | 0.83849 | 0.83849 | 0.0 | 79.56 Neigh | 0.068177 | 0.068177 | 0.068177 | 0.0 | 6.47 Comm | 0.038148 | 0.038148 | 0.038148 | 0.0 | 3.62 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.0014999 | 0.0014999 | 0.0014999 | 0.0 | 0.14 Other | | 0.1075 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 183 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 : 111365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111365 -529.31559 -529.31559 -13459.724 -421.0857 -10997.127 -28960.96 -529.31559 0 111400 -529.3156 -529.3156 -2346.7564 -3129.4816 371.27629 -4282.0638 -529.3156 0 111500 -529.31565 -529.31565 -10845.794 -5007.1212 -4505.1811 -23025.081 -529.31565 0 111600 -529.31569 -529.31569 -20068.677 -11348.899 -5208.824 -43648.308 -529.31569 0 111700 -529.3157 -529.3157 -2551.8126 -3456.421 527.29976 -4726.3166 -529.3157 0 111800 -529.31572 -529.31572 -2491.633 -2039.1659 -879.92714 -4555.806 -529.31572 0 111816 -529.31572 -529.31572 3435.6167 14268.202 -12912.986 8951.6341 -529.31572 0 Loop time of 3.65553 on 1 procs for 451 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.315593331 -529.315720297 -529.315720606 Force two-norm initial, final = 25.3756 19.7407 Force max component initial, final = 22.7946 11.2302 Final line search alpha, max atom move = 2.95415e-08 3.31757e-07 Iterations, force evaluations = 451 10021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8156 | 2.8156 | 2.8156 | 0.0 | 77.02 Neigh | 0.3246 | 0.3246 | 0.3246 | 0.0 | 8.88 Comm | 0.13826 | 0.13826 | 0.13826 | 0.0 | 3.78 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.0051444 | 0.0051444 | 0.0051444 | 0.0 | 0.14 Other | | 0.3718 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 840 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111816 -529.16858 -529.16858 3763.2215 14089.015 -12957.785 10158.434 -529.16858 0 111900 -529.1686 -529.1686 -3571.0218 -3327.8735 -896.90119 -6488.2907 -529.1686 0 111952 -529.1686 -529.1686 -3801.336 -314.78113 -4176.5554 -6912.6716 -529.1686 0 Loop time of 1.03028 on 1 procs for 136 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.168584123 -529.168604509 -529.168604509 Force two-norm initial, final = 20.0983 8.13262 Force max component initial, final = 11.0891 5.4408 Final line search alpha, max atom move = 1.12178e-07 6.10335e-07 Iterations, force evaluations = 136 2993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82572 | 0.82572 | 0.82572 | 0.0 | 80.15 Neigh | 0.063162 | 0.063162 | 0.063162 | 0.0 | 6.13 Comm | 0.036402 | 0.036402 | 0.036402 | 0.0 | 3.53 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.001528 | 0.001528 | 0.001528 | 0.0 | 0.15 Other | | 0.1035 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 171 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 : 111952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111952 -529.04833 -529.04833 171297.51 34842.907 102203.25 376846.37 -529.04833 0 112000 -529.11686 -529.11686 -453228.53 -181747.03 -167594.22 -1010344.3 -529.11686 0 112100 -530.11023 -530.11023 -10864.994 -5953.142 -4949.0966 -21692.744 -530.11023 0 112149 -530.11032 -530.11032 -17511.045 -4472.4799 -11226.303 -36834.351 -530.11032 0 Loop time of 1.36544 on 1 procs for 197 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 = -529.048333071 -530.110316426 -530.110316426 Force two-norm initial, final = 325.61 32.8945 Force max component initial, final = 296.607 28.9944 Final line search alpha, max atom move = 4.2101e-08 1.2207e-06 Iterations, force evaluations = 197 3886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0781 | 1.0781 | 1.0781 | 0.0 | 78.96 Neigh | 0.099918 | 0.099918 | 0.099918 | 0.0 | 7.32 Comm | 0.049139 | 0.049139 | 0.049139 | 0.0 | 3.60 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.0018334 | 0.0018334 | 0.0018334 | 0.0 | 0.13 Other | | 0.1364 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 270 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 : 112149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112149 -529.11619 -529.11619 -4816310.9 -1107322.6 -2925337.4 -10416273 -529.11619 0 112200 -529.86942 -529.86942 -759995.39 -357819.96 -257743.42 -1664422.8 -529.86942 0 112300 -529.87085 -529.87085 -3559.5386 -3581.7093 -1525.1854 -5571.7211 -529.87085 0 112383 -529.87086 -529.87086 -16648.913 -11909.797 -3428.8197 -34608.124 -529.87086 0 Loop time of 1.63709 on 1 procs for 234 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 = -529.11618574 -529.870859798 -529.870859798 Force two-norm initial, final = 9010.05 29.8374 Force max component initial, final = 8200.31 27.2444 Final line search alpha, max atom move = 4.48057e-08 1.2207e-06 Iterations, force evaluations = 234 4678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2781 | 1.2781 | 1.2781 | 0.0 | 78.07 Neigh | 0.13691 | 0.13691 | 0.13691 | 0.0 | 8.36 Comm | 0.059783 | 0.059783 | 0.059783 | 0.0 | 3.65 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.002202 | 0.002202 | 0.002202 | 0.0 | 0.13 Other | | 0.16 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 373 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 : 112383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112383 -521.5355 -521.5355 -13665549 -3581782.4 -8304539 -29110326 -521.5355 0 112400 -530.01571 -530.01571 336263.13 412433.8 -136149.57 732505.16 -530.01571 0 112500 -530.01736 -530.01736 1774.2833 -9249.663 9419.9351 5152.578 -530.01736 0 112563 -530.01737 -530.01737 -42004.255 -27850.595 -6823.4433 -91338.727 -530.01737 0 Loop time of 1.28 on 1 procs for 180 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -521.535503383 -530.017367491 -530.017367491 Force two-norm initial, final = 25277.1 76.7991 Force max component initial, final = 22915.9 71.8924 Final line search alpha, max atom move = 1.31754e-09 9.47208e-08 Iterations, force evaluations = 180 3729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0069 | 1.0069 | 1.0069 | 0.0 | 78.66 Neigh | 0.09937 | 0.09937 | 0.09937 | 0.0 | 7.76 Comm | 0.046234 | 0.046234 | 0.046234 | 0.0 | 3.61 Output | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.00 Modify | 0.0017416 | 0.0017416 | 0.0017416 | 0.0 | 0.14 Other | | 0.1258 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 274 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 : 112563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112563 -525.04118 -525.04118 -8100944.2 -2401542.3 -4904288.4 -16997002 -525.04118 0 112600 -525.72926 -525.72926 -30413.908 -16318.586 -10406.224 -64516.913 -525.72926 0 112700 -525.72928 -525.72928 -15857.713 -8689.7606 -5591.5218 -33291.856 -525.72928 0 112800 -525.72931 -525.72931 -2835.869 -3031.141 -866.83492 -4609.631 -525.72931 0 112900 -525.72932 -525.72932 -2527.8683 -3113.0002 -523.52611 -3947.0786 -525.72932 0 113000 -525.73003 -525.73003 1279.7107 5768.1879 -4094.2276 2165.1717 -525.73003 0 113033 -525.73004 -525.73004 -22137.073 -10165.111 -8428.0534 -47818.056 -525.73004 0 Loop time of 3.50581 on 1 procs for 470 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.041178111 -525.730040085 -525.730040127 Force two-norm initial, final = 14801 40.0928 Force max component initial, final = 13377.8 37.6314 Final line search alpha, max atom move = 4.93245e-08 1.85615e-06 Iterations, force evaluations = 470 10023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7525 | 2.7525 | 2.7525 | 0.0 | 78.51 Neigh | 0.26272 | 0.26272 | 0.26272 | 0.0 | 7.49 Comm | 0.13822 | 0.13822 | 0.13822 | 0.0 | 3.94 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.0046933 | 0.0046933 | 0.0046933 | 0.0 | 0.13 Other | | 0.3476 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 672 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 : 113033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113033 -529.04595 -529.04595 -20767.265 -9891.9548 -7469.8753 -44939.966 -529.04595 0 113100 -529.04598 -529.04598 -178.15285 -1700.0373 782.66453 382.91419 -529.04598 0 113124 -529.04598 -529.04598 -15585.797 3269.9177 -16862.663 -33164.647 -529.04598 0 Loop time of 0.720879 on 1 procs for 91 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 = -529.045949869 -529.045982638 -529.045982638 Force two-norm initial, final = 37.8161 31.5753 Force max component initial, final = 35.367 26.0999 Final line search alpha, max atom move = 4.67703e-08 1.2207e-06 Iterations, force evaluations = 91 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55413 | 0.55413 | 0.55413 | 0.0 | 76.87 Neigh | 0.054047 | 0.054047 | 0.054047 | 0.0 | 7.50 Comm | 0.042164 | 0.042164 | 0.042164 | 0.0 | 5.85 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.14 Other | | 0.06952 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 151 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 : 113124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113124 -529.15081 -529.15081 -15886.258 3226.9811 -16798.589 -34087.166 -529.15081 0 113200 -529.15082 -529.15082 -3430.3558 -288.56736 -3280.1329 -6722.3671 -529.15082 0 113300 -529.15083 -529.15083 -3693.6926 -562.4077 -3248.2275 -7270.4425 -529.15083 0 113400 -529.15084 -529.15084 -13683.919 6225.1309 -18190.446 -29086.443 -529.15084 0 113482 -529.15085 -529.15085 -2781.413 1227.9106 -4358.7338 -5213.4157 -529.15085 0 Loop time of 2.78941 on 1 procs for 358 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.150809682 -529.150850001 -529.150850001 Force two-norm initial, final = 32.1237 7.52857 Force max component initial, final = 26.826 4.10286 Final line search alpha, max atom move = 1.48763e-07 6.10352e-07 Iterations, force evaluations = 358 7698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1924 | 2.1924 | 2.1924 | 0.0 | 78.60 Neigh | 0.18866 | 0.18866 | 0.18866 | 0.0 | 6.76 Comm | 0.10336 | 0.10336 | 0.10336 | 0.0 | 3.71 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.0035746 | 0.0035746 | 0.0035746 | 0.0 | 0.13 Other | | 0.3014 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 536 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 : 113482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113482 -526.3639 -526.3639 -22173700 -18070574 -268256.04 -48182270 -526.3639 0 113500 -530.27997 -530.27997 -3759148.8 -2944958.2 -81791.809 -8250696.5 -530.27997 0 113600 -530.33206 -530.33206 -164832.37 -17699.687 -132069.7 -344727.72 -530.33206 0 113700 -530.33458 -530.33458 -54503.853 26944.965 -74125.236 -116331.29 -530.33458 0 113800 -530.33906 -530.33906 -251792.37 -94150.701 -108105.84 -553120.57 -530.33906 0 113900 -530.34015 -530.34015 -5160.9712 -6623.8973 -947.21679 -7911.7996 -530.34015 0 114000 -530.34356 -530.34356 299623.11 356140.74 -123348.05 666076.66 -530.34356 0 114010 -530.34418 -530.34418 -67306.263 -35560.507 -19913.601 -146444.68 -530.34418 0 Loop time of 4.22424 on 1 procs for 528 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.363902977 -530.344178429 -530.344178737 Force two-norm initial, final = 42527.8 123.912 Force max component initial, final = 37918.5 115.241 Final line search alpha, max atom move = 2.02187e-08 2.33003e-06 Iterations, force evaluations = 528 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2484 | 3.2484 | 3.2484 | 0.0 | 76.90 Neigh | 0.34808 | 0.34808 | 0.34808 | 0.0 | 8.24 Comm | 0.1877 | 0.1877 | 0.1877 | 0.0 | 4.44 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.00 Modify | 0.0050828 | 0.0050828 | 0.0050828 | 0.0 | 0.12 Other | | 0.4349 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 874 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 : 114010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114010 -529.46292 -529.46292 -16103.706 6867.561 -19212.599 -35966.08 -529.46292 0 114100 -529.46293 -529.46293 -18022.009 -8517.3506 -5171.5784 -40377.099 -529.46293 0 114200 -529.46293 -529.46293 -2584.6203 1632.3353 -3298.7523 -6087.4439 -529.46293 0 114300 -529.46294 -529.46294 -2230.3052 2082.2198 -3479.5231 -5293.6122 -529.46294 0 114400 -529.46294 -529.46294 -1803.184 2469.6914 -3537.7963 -4341.4469 -529.46294 0 114471 -529.46295 -529.46295 -3221.33 -1571.7996 -516.08465 -7576.1058 -529.46295 0 Loop time of 4.70538 on 1 procs for 461 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.462916157 -529.462953231 -529.462953231 Force two-norm initial, final = 33.9832 7.26289 Force max component initial, final = 28.3016 5.96162 Final line search alpha, max atom move = 1.02376e-07 6.10325e-07 Iterations, force evaluations = 461 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7145 | 3.7145 | 3.7145 | 0.0 | 78.94 Neigh | 0.34266 | 0.34266 | 0.34266 | 0.0 | 7.28 Comm | 0.18728 | 0.18728 | 0.18728 | 0.0 | 3.98 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.005758 | 0.005758 | 0.005758 | 0.0 | 0.12 Other | | 0.4551 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 769 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 : 114471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114471 -525.93111 -525.93111 -7399324.3 -13711291 -4308434.6 -4178247.9 -525.93111 0 114500 -526.4463 -526.4463 -164825.96 120778.92 -71653.087 -543603.72 -526.4463 0 114600 -526.46217 -526.46217 -173929.12 9728.5185 -10672.435 -520843.43 -526.46217 0 114700 -526.471 -526.471 23481.498 20759.323 -60440.708 110125.88 -526.471 0 114800 -531.42731 -531.42731 -1357290.1 -105603.71 -1393211.9 -2573054.7 -531.42731 0 114900 -531.6443 -531.6443 2025496.8 1028576 65130.388 4982784.1 -531.6443 0 115000 -531.64945 -531.64945 -8441.6149 -4639.0659 6126.8252 -26812.604 -531.64945 0 115023 -531.64946 -531.64946 -4530.0141 -2706.5412 6690.3752 -17573.876 -531.64946 0 Loop time of 4.26392 on 1 procs for 552 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.931107482 -531.649454106 -531.649455194 Force two-norm initial, final = 11987 17.6618 Force max component initial, final = 10789.4 13.8433 Final line search alpha, max atom move = 2.61399e-08 3.61864e-07 Iterations, force evaluations = 552 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3228 | 3.3228 | 3.3228 | 0.0 | 77.93 Neigh | 0.32352 | 0.32352 | 0.32352 | 0.0 | 7.59 Comm | 0.15758 | 0.15758 | 0.15758 | 0.0 | 3.70 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0061426 | 0.0061426 | 0.0061426 | 0.0 | 0.14 Other | | 0.4537 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 741 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 : 115023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115023 -529.84507 -529.84507 -10584.755 -7232.9102 -2369.8835 -22151.472 -529.84507 0 115100 -529.84508 -529.84508 -15404.86 -7035.512 -6392.7927 -32786.276 -529.84508 0 115200 -529.84508 -529.84508 -3457.6509 -4421.3618 458.71666 -6410.3074 -529.84508 0 115300 -529.84545 -529.84545 -45.012729 -404.45219 -722.00232 991.41632 -529.84545 0 115400 -529.84545 -529.84545 -16102.796 -7607.2741 -6129.1391 -34571.974 -529.84545 0 115476 -529.84562 -529.84562 -8012.7804 -3474.1317 -3798.851 -16765.358 -529.84562 0 Loop time of 3.92503 on 1 procs for 453 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.845074729 -529.845616068 -529.845616091 Force two-norm initial, final = 19.023 14.3878 Force max component initial, final = 17.4463 13.2029 Final line search alpha, max atom move = 3.73467e-07 4.93084e-06 Iterations, force evaluations = 453 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1035 | 3.1035 | 3.1035 | 0.0 | 79.07 Neigh | 0.25098 | 0.25098 | 0.25098 | 0.0 | 6.39 Comm | 0.14653 | 0.14653 | 0.14653 | 0.0 | 3.73 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00578 | 0.00578 | 0.00578 | 0.0 | 0.15 Other | | 0.4182 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 613 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 : 115476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115476 -530.04005 -530.04005 -8455.8138 -3035.8544 -3789.7845 -18541.803 -530.04005 0 115500 -530.04005 -530.04005 -8724.5302 -3841.7606 -3225.2739 -19106.556 -530.04005 0 115600 -530.04006 -530.04006 -1507.0705 -3507.3981 2203.6539 -3217.4673 -530.04006 0 115700 -530.04006 -530.04006 -3515.1609 -3517.5674 601.38519 -7629.3006 -530.04006 0 115800 -530.04006 -530.04006 -5418.8249 -2431.082 -2034.6664 -11790.726 -530.04006 0 115900 -530.04006 -530.04006 -5418.922 -2431.0806 -2034.655 -11791.03 -530.04006 0 115902 -530.04006 -530.04006 -867.6896 -475.86385 -411.91132 -1715.2936 -530.04006 0 Loop time of 3.50535 on 1 procs for 426 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.040054074 -530.040059491 -530.040059505 Force two-norm initial, final = 15.5727 2.4378 Force max component initial, final = 14.6023 1.35086 Final line search alpha, max atom move = 4.21776e-08 5.69758e-08 Iterations, force evaluations = 426 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6761 | 2.6761 | 2.6761 | 0.0 | 76.34 Neigh | 0.35103 | 0.35103 | 0.35103 | 0.0 | 10.01 Comm | 0.13357 | 0.13357 | 0.13357 | 0.0 | 3.81 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.0047827 | 0.0047827 | 0.0047827 | 0.0 | 0.14 Other | | 0.3397 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 987 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115902 -530.2286 -530.2286 -1442.5022 -287.02699 -440.9357 -3599.544 -530.2286 0 115948 -530.2286 -530.2286 -3466.1437 -2860.6368 571.10537 -8108.8997 -530.2286 0 Loop time of 0.391481 on 1 procs for 46 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 = -530.228596405 -530.228599573 -530.228599573 Force two-norm initial, final = 3.31105 7.12394 Force max component initial, final = 2.83477 6.38606 Final line search alpha, max atom move = 9.55753e-08 6.10349e-07 Iterations, force evaluations = 46 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30541 | 0.30541 | 0.30541 | 0.0 | 78.02 Neigh | 0.030053 | 0.030053 | 0.030053 | 0.0 | 7.68 Comm | 0.014525 | 0.014525 | 0.014525 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.13 Other | | 0.04096 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 78 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 : 115948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115948 -530.40456 -530.40456 -4090.3851 -2819.0265 542.65659 -9994.7855 -530.40456 0 116000 -530.40456 -530.40456 841.30809 1227.4176 318.48231 978.02437 -530.40456 0 116100 -530.40456 -530.40456 -2988.3505 -2388.7361 977.98616 -7554.3015 -530.40456 0 116200 -530.40456 -530.40456 -3745.9076 -720.20508 -1344.9763 -9172.5413 -530.40456 0 116300 -530.40457 -530.40457 392.61888 -141.84455 1354.121 -34.419785 -530.40457 0 116400 -530.40458 -530.40458 -168.28394 373.63573 359.70048 -1238.188 -530.40458 0 116416 -530.40459 -530.40459 -13110.826 -12993.634 3751.8327 -30090.678 -530.40459 0 Loop time of 3.83219 on 1 procs for 468 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.404561506 -530.404585702 -530.404585702 Force two-norm initial, final = 8.43538 26.7052 Force max component initial, final = 7.87126 23.6979 Final line search alpha, max atom move = 5.15102e-08 1.22068e-06 Iterations, force evaluations = 468 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0074 | 3.0074 | 3.0074 | 0.0 | 78.48 Neigh | 0.27114 | 0.27114 | 0.27114 | 0.0 | 7.08 Comm | 0.14247 | 0.14247 | 0.14247 | 0.0 | 3.72 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.005631 | 0.005631 | 0.005631 | 0.0 | 0.15 Other | | 0.4054 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 690 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 : 116416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116416 -530.41072 -530.41072 -1270846.7 -1812215.5 -1250781.4 -749543.24 -530.41072 0 116500 -530.63344 -530.63344 -5111.4031 -11556.489 -9850.8827 6073.1623 -530.63344 0 116564 -530.63345 -530.63345 -1052.2203 -646.90179 -958.83308 -1550.926 -530.63345 0 Loop time of 1.0445 on 1 procs for 148 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.410724362 -530.633453287 -530.633453287 Force two-norm initial, final = 1870.81 1.89765 Force max component initial, final = 1427.21 1.22103 Final line search alpha, max atom move = 2.49924e-07 3.05166e-07 Iterations, force evaluations = 148 2891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84041 | 0.84041 | 0.84041 | 0.0 | 80.46 Neigh | 0.053688 | 0.053688 | 0.053688 | 0.0 | 5.14 Comm | 0.037431 | 0.037431 | 0.037431 | 0.0 | 3.58 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.0015039 | 0.0015039 | 0.0015039 | 0.0 | 0.14 Other | | 0.1114 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 141 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 : 116564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116564 -528.06039 -528.06039 -21786830 -17225375 -258524.04 -47876591 -528.06039 0 116600 -531.7236 -531.7236 -674080.69 -948831.57 419697.45 -1493107.9 -531.7236 0 116700 -531.73087 -531.73087 -8811.2087 -1882.8599 -2491.8871 -22058.879 -531.73087 0 116734 -531.73087 -531.73087 -2045.7662 -1017.12 2016.0426 -7136.2211 -531.73087 0 Loop time of 1.19055 on 1 procs for 170 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 = -528.060385332 -531.730868418 -531.730868418 Force two-norm initial, final = 42080.6 6.06415 Force max component initial, final = 37694.9 5.61844 Final line search alpha, max atom move = 1.08634e-07 6.10352e-07 Iterations, force evaluations = 170 3293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91372 | 0.91372 | 0.91372 | 0.0 | 76.75 Neigh | 0.10445 | 0.10445 | 0.10445 | 0.0 | 8.77 Comm | 0.04658 | 0.04658 | 0.04658 | 0.0 | 3.91 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.0016725 | 0.0016725 | 0.0016725 | 0.0 | 0.14 Other | | 0.1241 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 282 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 : 116734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116734 -530.76888 -530.76888 -1204.2017 -220.26728 2256.3502 -5648.6881 -530.76888 0 116800 -530.76888 -530.76888 -1604.8619 2372.9377 -731.99463 -6455.5286 -530.76888 0 116876 -530.76888 -530.76888 -1784.6988 1861.4595 -351.50664 -6864.0492 -530.76888 0 Loop time of 1.01541 on 1 procs for 142 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 = -530.768881575 -530.768884692 -530.768884692 Force two-norm initial, final = 4.9563 5.91814 Force max component initial, final = 4.44714 5.40399 Final line search alpha, max atom move = 1.12937e-07 6.10311e-07 Iterations, force evaluations = 142 2828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77783 | 0.77783 | 0.77783 | 0.0 | 76.60 Neigh | 0.092534 | 0.092534 | 0.092534 | 0.0 | 9.11 Comm | 0.039433 | 0.039433 | 0.039433 | 0.0 | 3.88 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.001374 | 0.001374 | 0.001374 | 0.0 | 0.14 Other | | 0.1042 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 252 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 : 116876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116876 -530.81989 -530.81989 -2094.1889 1501.4724 -288.62681 -7495.4122 -530.81989 0 116900 -530.81989 -530.81989 -1975.7367 661.47171 671.16811 -7259.8499 -530.81989 0 116945 -530.81989 -530.81989 -15435.688 -3223.8669 -6079.1729 -37004.025 -530.81989 0 Loop time of 0.503784 on 1 procs for 69 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.81988689 -530.819887689 -530.819887689 Force two-norm initial, final = 6.33186 30.33 Force max component initial, final = 5.90106 29.1329 Final line search alpha, max atom move = 4.19012e-08 1.2207e-06 Iterations, force evaluations = 69 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38778 | 0.38778 | 0.38778 | 0.0 | 76.97 Neigh | 0.043995 | 0.043995 | 0.043995 | 0.0 | 8.73 Comm | 0.019153 | 0.019153 | 0.019153 | 0.0 | 3.80 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.13 Other | | 0.05217 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 122 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 : 116945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116945 -530.837 -530.837 -15703.271 -3728.2676 -5997.9476 -37383.599 -530.837 0 117000 -530.837 -530.837 -16946.679 -6584.6066 -4043.7979 -40211.632 -530.837 0 117041 -530.83701 -530.83701 -2094.7799 79.565088 942.58466 -7306.4895 -530.83701 0 Loop time of 0.676906 on 1 procs for 96 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.837002645 -530.837010544 -530.837010544 Force two-norm initial, final = 30.6449 5.96396 Force max component initial, final = 29.4317 5.75235 Final line search alpha, max atom move = 1.06105e-07 6.10352e-07 Iterations, force evaluations = 96 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52218 | 0.52218 | 0.52218 | 0.0 | 77.14 Neigh | 0.059132 | 0.059132 | 0.059132 | 0.0 | 8.74 Comm | 0.026145 | 0.026145 | 0.026145 | 0.0 | 3.86 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.14 Other | | 0.06847 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 168 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 : 117041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117041 -530.82347 -530.82347 -2214.3976 -419.81498 1093.9134 -7317.2912 -530.82347 0 117100 -530.82347 -530.82347 -1980.6136 -834.39452 1716.309 -6823.7554 -530.82347 0 117200 -530.82348 -530.82348 1928.2627 759.45737 3190.1508 1835.18 -530.82348 0 117300 -530.8235 -530.8235 714.3645 2951.2092 -66.698043 -741.41766 -530.8235 0 117400 -530.8235 -530.8235 -2459.5187 -1.8475933 434.87614 -7811.5845 -530.8235 0 117489 -530.8235 -530.8235 -2458.3381 -30.486246 459.0335 -7803.5616 -530.8235 0 Loop time of 3.18194 on 1 procs for 448 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.82347303 -530.823504002 -530.823504002 Force two-norm initial, final = 5.99696 6.32265 Force max component initial, final = 5.76084 6.14378 Final line search alpha, max atom move = 9.93446e-08 6.10352e-07 Iterations, force evaluations = 448 9236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4748 | 2.4748 | 2.4748 | 0.0 | 77.78 Neigh | 0.25632 | 0.25632 | 0.25632 | 0.0 | 8.06 Comm | 0.12064 | 0.12064 | 0.12064 | 0.0 | 3.79 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.0044789 | 0.0044789 | 0.0044789 | 0.0 | 0.14 Other | | 0.3256 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 722 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 : 117489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117489 -526.94111 -526.94111 -7709448.7 -1875127.9 -4685089 -16568129 -526.94111 0 117500 -527.51595 -527.51595 -2964677.5 -1101382.9 -1321326.2 -6471323.3 -527.51595 0 117595 -527.53031 -527.53031 -1662.0713 33.678644 1091.4802 -6111.3727 -527.53031 0 Loop time of 0.767635 on 1 procs for 106 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 = -526.941111608 -527.530309089 -527.530309089 Force two-norm initial, final = 14360.3 5.04232 Force max component initial, final = 13044.1 4.81138 Final line search alpha, max atom move = 1.26856e-07 6.1035e-07 Iterations, force evaluations = 106 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59673 | 0.59673 | 0.59673 | 0.0 | 77.74 Neigh | 0.06228 | 0.06228 | 0.06228 | 0.0 | 8.11 Comm | 0.02829 | 0.02829 | 0.02829 | 0.0 | 3.69 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.14 Other | | 0.07927 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 158 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117595 -530.70775 -530.70775 48602.491 12194.508 30241.707 103371.26 -530.70775 0 117600 -530.70782 -530.70782 -234607.61 -51163.82 -128248.44 -524410.56 -530.70782 0 117700 -530.708 -530.708 33281.771 22097.487 8548.3929 69199.434 -530.708 0 117800 -530.80235 -530.80235 -63629.077 -33364.931 -15679.679 -141842.62 -530.80235 0 117888 -530.80245 -530.80245 -15927.704 -4353.9765 -6077.2629 -37351.873 -530.80245 0 Loop time of 2.11581 on 1 procs for 293 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.707745851 -530.802448835 -530.802448835 Force two-norm initial, final = 89.9058 31.0538 Force max component initial, final = 81.3815 29.4095 Final line search alpha, max atom move = 4.15071e-08 1.2207e-06 Iterations, force evaluations = 293 5682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6296 | 1.6296 | 1.6296 | 0.0 | 77.02 Neigh | 0.18427 | 0.18427 | 0.18427 | 0.0 | 8.71 Comm | 0.079981 | 0.079981 | 0.079981 | 0.0 | 3.78 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.0029812 | 0.0029812 | 0.0029812 | 0.0 | 0.14 Other | | 0.2188 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 486 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 : 117888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117888 -530.65824 -530.65824 -21831.339 -6104.4328 -9382.1713 -50007.412 -530.65824 0 117900 -530.65824 -530.65824 -2314.4194 2194.6076 -2340.1591 -6797.7068 -530.65824 0 118000 -530.65824 -530.65824 -3088.2714 428.9065 -1201.9383 -8491.7823 -530.65824 0 118100 -530.65824 -530.65824 -3468.6103 -146.36836 -918.1637 -9341.2988 -530.65824 0 118200 -530.65824 -530.65824 -9198.1396 -2797.6459 -2767.3421 -22029.431 -530.65824 0 118300 -530.65824 -530.65824 -1542.3448 -1687.3418 2198.1263 -5137.8188 -530.65824 0 118364 -530.65824 -530.65824 -1925.8537 -1858.6366 2067.3878 -5986.3123 -530.65824 0 Loop time of 3.51025 on 1 procs for 476 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.65823547 -530.658241885 -530.658241885 Force two-norm initial, final = 41.0509 5.43948 Force max component initial, final = 39.3752 4.71356 Final line search alpha, max atom move = 1.22592e-07 5.77843e-07 Iterations, force evaluations = 476 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7446 | 2.7446 | 2.7446 | 0.0 | 78.19 Neigh | 0.27148 | 0.27148 | 0.27148 | 0.0 | 7.73 Comm | 0.13114 | 0.13114 | 0.13114 | 0.0 | 3.74 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.0048571 | 0.0048571 | 0.0048571 | 0.0 | 0.14 Other | | 0.3581 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 744 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 : 118364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118364 -530.58195 -530.58195 -1108.0583 -1845.9446 2628.2024 -4106.4326 -530.58195 0 118400 -530.58195 -530.58195 -9940.719 -2492.0587 -3741.7125 -23588.386 -530.58195 0 118500 -530.58195 -530.58195 -3234.4231 218.48021 -1187.5821 -8734.1673 -530.58195 0 118600 -530.58195 -530.58195 -1604.8686 -1912.248 2300.7852 -5203.143 -530.58195 0 118698 -530.58195 -530.58195 -2819.5192 -1578.2526 987.13821 -7867.4432 -530.58195 0 Loop time of 2.5289 on 1 procs for 334 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.581949059 -530.581954565 -530.581954565 Force two-norm initial, final = 4.36862 6.52861 Force max component initial, final = 3.23336 6.19476 Final line search alpha, max atom move = 9.85256e-08 6.10343e-07 Iterations, force evaluations = 334 7166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9797 | 1.9797 | 1.9797 | 0.0 | 78.28 Neigh | 0.19027 | 0.19027 | 0.19027 | 0.0 | 7.52 Comm | 0.094531 | 0.094531 | 0.094531 | 0.0 | 3.74 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.00 Modify | 0.003732 | 0.003732 | 0.003732 | 0.0 | 0.15 Other | | 0.2606 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 514 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 : 118698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118698 -530.50638 -530.50638 -2380.4191 -1560.4158 1289.6929 -6870.5344 -530.50638 0 118700 -530.50638 -530.50638 2541.2841 791.78469 2799.8309 4032.2367 -530.50638 0 118800 -530.50638 -530.50638 -3271.7695 -1588.4318 612.4284 -8839.3052 -530.50638 0 118857 -530.50638 -530.50638 -2972.3539 -1454.5392 713.09242 -8175.6149 -530.50638 0 Loop time of 1.19944 on 1 procs for 159 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 = -530.506383051 -530.506383973 -530.506383973 Force two-norm initial, final = 5.82168 6.74257 Force max component initial, final = 5.4098 6.43742 Final line search alpha, max atom move = 9.4813e-08 6.10351e-07 Iterations, force evaluations = 159 3316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93101 | 0.93101 | 0.93101 | 0.0 | 77.62 Neigh | 0.10105 | 0.10105 | 0.10105 | 0.0 | 8.43 Comm | 0.048037 | 0.048037 | 0.048037 | 0.0 | 4.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.001482 | 0.001482 | 0.001482 | 0.0 | 0.12 Other | | 0.1178 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 278 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 : 118857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118857 -530.43736 -530.43736 -2572.3997 -1469.0465 963.9499 -7212.1025 -530.43736 0 118900 -530.43736 -530.43736 -3347.3612 -532.47332 -613.11339 -8896.4969 -530.43736 0 119000 -530.43736 -530.43736 -7496.8727 -3273.4659 -1121.3933 -18095.759 -530.43736 0 119008 -530.43736 -530.43736 -3019.3335 -1585.7829 716.82972 -8189.0473 -530.43736 0 Loop time of 1.18753 on 1 procs for 151 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.437356961 -530.437364197 -530.437364197 Force two-norm initial, final = 6.05282 6.80451 Force max component initial, final = 5.67875 6.44803 Final line search alpha, max atom move = 9.46562e-08 6.10346e-07 Iterations, force evaluations = 151 3264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93211 | 0.93211 | 0.93211 | 0.0 | 78.49 Neigh | 0.087037 | 0.087037 | 0.087037 | 0.0 | 7.33 Comm | 0.044233 | 0.044233 | 0.044233 | 0.0 | 3.72 Output | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.00 Modify | 0.0017593 | 0.0017593 | 0.0017593 | 0.0 | 0.15 Other | | 0.1223 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 232 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 : 119008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119008 -530.3802 -530.3802 -2622.8193 -1501.9296 925.96952 -7292.4979 -530.3802 0 119100 -530.3802 -530.3802 -2523.8526 -2065.9997 1584.4194 -7089.9776 -530.3802 0 119200 -530.3802 -530.3802 -2398.4945 2426.8931 -2934.3718 -6688.0049 -530.3802 0 119300 -530.3802 -530.3802 -7578.299 -2554.2506 -1950.5797 -18230.067 -530.3802 0 119335 -530.3802 -530.3802 -2642.0025 -1977.5883 1395.2626 -7343.6818 -530.3802 0 Loop time of 2.47047 on 1 procs for 327 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.380196384 -530.380200675 -530.380200675 Force two-norm initial, final = 6.15577 6.36717 Force max component initial, final = 5.74208 5.7824 Final line search alpha, max atom move = 1.05553e-07 6.10351e-07 Iterations, force evaluations = 327 7037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9409 | 1.9409 | 1.9409 | 0.0 | 78.56 Neigh | 0.18256 | 0.18256 | 0.18256 | 0.0 | 7.39 Comm | 0.091621 | 0.091621 | 0.091621 | 0.0 | 3.71 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.0034673 | 0.0034673 | 0.0034673 | 0.0 | 0.14 Other | | 0.2519 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 493 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 : 119335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119335 -530.3387 -530.3387 -2359.1358 -2002.8708 1545.8037 -6620.3403 -530.3387 0 119364 -530.3387 -530.3387 -2776.7314 1971.0374 -2854.8684 -7446.3631 -530.3387 0 Loop time of 0.209488 on 1 procs for 29 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.338701217 -530.338701843 -530.338701843 Force two-norm initial, final = 5.89625 7.04901 Force max component initial, final = 5.21284 5.86325 Final line search alpha, max atom move = 1.04098e-07 6.10351e-07 Iterations, force evaluations = 29 637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1646 | 0.1646 | 0.1646 | 0.0 | 78.57 Neigh | 0.016244 | 0.016244 | 0.016244 | 0.0 | 7.75 Comm | 0.0078812 | 0.0078812 | 0.0078812 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.14 Other | | 0.02048 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 48 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 : 119364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119364 -525.19951 -525.19951 -21485891 -49912402 -2164892.5 -12380379 -525.19951 0 119400 -531.36 -531.36 -195690.14 -138518.28 -88153.533 -360398.6 -531.36 0 119500 -531.36007 -531.36007 -3715.7275 -622.59917 -1440.1963 -9084.3871 -531.36007 0 119600 -531.36007 -531.36007 -4621.9835 -3145.5062 -1273.3142 -9447.1301 -531.36007 0 119700 -531.36007 -531.36007 260.10936 -490.82962 335.82827 935.32943 -531.36007 0 119776 -531.36007 -531.36007 -3444.3245 241.48474 -1796.3039 -8778.1544 -531.36007 0 Loop time of 3.12136 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 = -525.19951103 -531.360074346 -531.360074346 Force two-norm initial, final = 41046.1 7.38884 Force max component initial, final = 39300.9 6.90868 Final line search alpha, max atom move = 8.83456e-08 6.10351e-07 Iterations, force evaluations = 412 9074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4933 | 2.4933 | 2.4933 | 0.0 | 79.88 Neigh | 0.18755 | 0.18755 | 0.18755 | 0.0 | 6.01 Comm | 0.11373 | 0.11373 | 0.11373 | 0.0 | 3.64 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.00 Modify | 0.0045609 | 0.0045609 | 0.0045609 | 0.0 | 0.15 Other | | 0.3222 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 512 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119776 -528.52134 -528.52134 -20392280 -47370320 -2053000.7 -11753520 -528.52134 0 119800 -531.34546 -531.34546 -537396.4 56000.877 -77682.404 -1590507.7 -531.34546 0 119900 -531.34934 -531.34934 -3808.899 -993.65241 -1249.012 -9184.0326 -531.34934 0 120000 -531.34934 -531.34934 -6434.5353 -3546.5628 -2020.6648 -13736.378 -531.34934 0 120100 -531.34938 -531.34938 -4828.0552 -3289.8942 -1870.438 -9323.8334 -531.34938 0 120200 -531.34938 -531.34938 -7338.9875 473.24111 -3828.1752 -18662.028 -531.34938 0 120238 -531.34938 -531.34938 -6509.231 -3647.583 -2038.4435 -13841.667 -531.34938 0 Loop time of 3.80766 on 1 procs for 462 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.521339832 -531.349379701 -531.349379702 Force two-norm initial, final = 38941.3 11.719 Force max component initial, final = 37284.8 10.8914 Final line search alpha, max atom move = 6.78886e-07 7.39402e-06 Iterations, force evaluations = 462 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9743 | 2.9743 | 2.9743 | 0.0 | 78.11 Neigh | 0.27558 | 0.27558 | 0.27558 | 0.0 | 7.24 Comm | 0.1856 | 0.1856 | 0.1856 | 0.0 | 4.87 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.00 Modify | 0.0051069 | 0.0051069 | 0.0051069 | 0.0 | 0.13 Other | | 0.3669 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 722 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120238 -530.30742 -530.30742 -3844.7108 2262.052 -1683.8299 -12112.354 -530.30742 0 120300 -530.30742 -530.30742 1686.4352 2904.3761 1996.3137 158.61593 -530.30742 0 120400 -530.30742 -530.30742 -907.75288 1854.3705 1012.0298 -5589.659 -530.30742 0 120500 -530.30742 -530.30742 -809.54774 1895.8439 1047.7043 -5372.1914 -530.30742 0 120600 -530.30743 -530.30743 -641.38643 1626.1896 1453.5205 -5003.8694 -530.30743 0 120700 -530.30743 -530.30743 -841.94005 1634.2212 1283.9172 -5443.9585 -530.30743 0 120720 -530.30743 -530.30743 -841.19408 1634.5381 1284.1863 -5442.3066 -530.30743 0 Loop time of 4.7537 on 1 procs for 482 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.307419943 -530.307429529 -530.307429529 Force two-norm initial, final = 10.1614 4.96615 Force max component initial, final = 9.53116 4.28254 Final line search alpha, max atom move = 1.4252e-07 6.10349e-07 Iterations, force evaluations = 482 9907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6205 | 3.6205 | 3.6205 | 0.0 | 76.16 Neigh | 0.42819 | 0.42819 | 0.42819 | 0.0 | 9.01 Comm | 0.18351 | 0.18351 | 0.18351 | 0.0 | 3.86 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.0046833 | 0.0046833 | 0.0046833 | 0.0 | 0.10 Other | | 0.5167 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 898 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 : 120720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120720 -530.33022 -530.33022 -868.38747 1714.9081 1174.9714 -5495.0419 -530.33022 0 120784 -530.33023 -530.33023 -1023.7235 1855.2485 897.05643 -5823.4755 -530.33023 0 Loop time of 0.444194 on 1 procs for 64 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 = -530.330221785 -530.330226257 -530.330226257 Force two-norm initial, final = 4.99225 5.26735 Force max component initial, final = 4.32404 4.58249 Final line search alpha, max atom move = 1.33187e-07 6.10327e-07 Iterations, force evaluations = 64 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.335 | 0.335 | 0.335 | 0.0 | 75.42 Neigh | 0.052797 | 0.052797 | 0.052797 | 0.0 | 11.89 Comm | 0.015262 | 0.015262 | 0.015262 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.11 Other | | 0.04064 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 106 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120784 -530.37065 -530.37065 -1186.5823 1829.9469 721.34898 -6111.0429 -530.37065 0 120800 -530.37065 -530.37065 -11484.81 -10919.492 5599.4028 -29134.342 -530.37065 0 120900 -530.37065 -530.37065 -1198.3271 1318.115 1241.2212 -6154.3176 -530.37065 0 120997 -530.37066 -530.37066 -14728.839 -6018.3767 -2004.6287 -36163.511 -530.37066 0 Loop time of 1.79497 on 1 procs for 213 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.370646758 -530.370658792 -530.370658792 Force two-norm initial, final = 5.43164 29.4573 Force max component initial, final = 4.80878 28.4572 Final line search alpha, max atom move = 4.28961e-08 1.2207e-06 Iterations, force evaluations = 213 4272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.343 | 1.343 | 1.343 | 0.0 | 74.82 Neigh | 0.2069 | 0.2069 | 0.2069 | 0.0 | 11.53 Comm | 0.054476 | 0.054476 | 0.054476 | 0.0 | 3.03 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.00 Modify | 0.010244 | 0.010244 | 0.010244 | 0.0 | 0.57 Other | | 0.1803 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 388 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120997 -527.61997 -527.61997 -22006843 -17205387 -2214130.2 -46601012 -527.61997 0 121000 -530.3903 -530.3903 5402642.3 6003593.9 -2660100 12864433 -530.3903 0 121100 -531.47853 -531.47853 -12805.353 -1892.1882 -3188.3608 -33335.51 -531.47853 0 121125 -531.47856 -531.47856 -10628.46 6160.0159 -9672.98 -28372.415 -531.47856 0 Loop time of 1.22694 on 1 procs for 128 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.619969222 -531.478555759 -531.478555759 Force two-norm initial, final = 41156.6 28.797 Force max component initial, final = 36670.5 22.3243 Final line search alpha, max atom move = 5.46795e-08 1.22068e-06 Iterations, force evaluations = 128 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9294 | 0.9294 | 0.9294 | 0.0 | 75.75 Neigh | 0.10967 | 0.10967 | 0.10967 | 0.0 | 8.94 Comm | 0.030633 | 0.030633 | 0.030633 | 0.0 | 2.50 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.09 Other | | 0.156 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 188 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 : 121125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121125 -526.9102 -526.9102 -2770843.7 -2243432.5 -74450.061 -5994648.5 -526.9102 0 121200 -529.33368 -529.33368 -27511.932 -63746.846 45261.936 -64050.886 -529.33368 0 121300 -529.33372 -529.33372 -24048.306 -12416.157 -3242.7149 -56486.048 -529.33372 0 121400 -529.33373 -529.33373 14976.068 10679.486 4550.3928 29698.325 -529.33373 0 121482 -529.33376 -529.33376 -15461.766 -4706.7716 -4208.7997 -37469.727 -529.33376 0 Loop time of 2.88496 on 1 procs for 357 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.910196867 -529.333763095 -529.333763095 Force two-norm initial, final = 7461.47 30.3674 Force max component initial, final = 4716.68 29.4828 Final line search alpha, max atom move = 4.14039e-08 1.2207e-06 Iterations, force evaluations = 357 6816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1715 | 2.1715 | 2.1715 | 0.0 | 75.27 Neigh | 0.26313 | 0.26313 | 0.26313 | 0.0 | 9.12 Comm | 0.11532 | 0.11532 | 0.11532 | 0.0 | 4.00 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.0032206 | 0.0032206 | 0.0032206 | 0.0 | 0.11 Other | | 0.3317 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 527 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 : 121482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121482 -530.55788 -530.55788 -14724.408 -2938.4251 -5293.3199 -35941.48 -530.55788 0 121500 -530.55788 -530.55788 -17840.45 -6926.9725 -3752.7183 -42841.659 -530.55788 0 121577 -530.55794 -530.55794 -14800.495 -7968.5904 -442.38914 -35990.505 -530.55794 0 Loop time of 0.936222 on 1 procs for 95 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.557881718 -530.557941467 -530.557941467 Force two-norm initial, final = 29.203 29.8454 Force max component initial, final = 28.2811 28.3201 Final line search alpha, max atom move = 4.31037e-08 1.2207e-06 Iterations, force evaluations = 95 1923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78126 | 0.78126 | 0.78126 | 0.0 | 83.45 Neigh | 0.052095 | 0.052095 | 0.052095 | 0.0 | 5.56 Comm | 0.02409 | 0.02409 | 0.02409 | 0.0 | 2.57 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.09 Other | | 0.07787 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 144 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 : 121577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121577 -522.43286 -522.43286 -4219554.1 -2370893.1 -1374577.8 -8913191.5 -522.43286 0 121600 -532.49498 -532.49498 80338.654 -17863.754 64068.271 194811.45 -532.49498 0 121700 -532.54742 -532.54742 -6402.9892 12826.732 -14010.999 -18024.701 -532.54742 0 121800 -532.54742 -532.54742 -15323 -1790.0589 -6423.7672 -37755.175 -532.54742 0 121900 -532.54747 -532.54747 92.40416 1811.1069 2186.8088 -3720.7032 -532.54747 0 122000 -532.54751 -532.54751 -15236.974 -5607.7954 -2701.7499 -37401.377 -532.54751 0 122082 -532.54751 -532.54751 -8779.7939 -2333.3663 -793.49653 -23212.519 -532.54751 0 Loop time of 3.96589 on 1 procs for 505 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.432859094 -532.54751227 -532.54751233 Force two-norm initial, final = 7731.77 18.6236 Force max component initial, final = 7013.56 18.2616 Final line search alpha, max atom move = 1.29674e-07 2.36807e-06 Iterations, force evaluations = 505 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0703 | 3.0703 | 3.0703 | 0.0 | 77.42 Neigh | 0.34905 | 0.34905 | 0.34905 | 0.0 | 8.80 Comm | 0.18812 | 0.18812 | 0.18812 | 0.0 | 4.74 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.0047922 | 0.0047922 | 0.0047922 | 0.0 | 0.12 Other | | 0.3535 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 747 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 : 122082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122082 -530.67266 -530.67266 -4898.3761 403.25549 475.93519 -15574.319 -530.67266 0 122100 -530.67267 -530.67267 -10723.702 -10006 6453.6583 -28618.764 -530.67267 0 122200 -530.67269 -530.67269 -4345.6201 3850.996 -2665.8961 -14221.96 -530.67269 0 122300 -530.6727 -530.6727 4239.8787 6601.3556 1343.0483 4775.2322 -530.6727 0 122326 -530.6727 -530.6727 -12029.927 6709.9767 -11747.118 -31052.64 -530.6727 0 Loop time of 1.84578 on 1 procs for 244 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 = -530.672659956 -530.672704291 -530.672704291 Force two-norm initial, final = 12.6256 28.7724 Force max component initial, final = 12.2518 24.4286 Final line search alpha, max atom move = 4.99703e-08 1.2207e-06 Iterations, force evaluations = 244 4853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4604 | 1.4604 | 1.4604 | 0.0 | 79.12 Neigh | 0.13329 | 0.13329 | 0.13329 | 0.0 | 7.22 Comm | 0.060811 | 0.060811 | 0.060811 | 0.0 | 3.29 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.00 Modify | 0.0022624 | 0.0022624 | 0.0022624 | 0.0 | 0.12 Other | | 0.189 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 340 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 : 122326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122326 -530.70352 -530.70352 -12046.048 7143.3672 -11858.433 -31423.078 -530.70352 0 122400 -530.70361 -530.70361 -6135.5795 22417.484 -22971.271 -17852.952 -530.70361 0 122500 -530.70365 -530.70365 -5918.4667 9650.3665 -9997.8473 -17407.919 -530.70365 0 122542 -530.70365 -530.70365 -4976.7374 10010.644 -9616.8543 -15324.002 -530.70365 0 Loop time of 1.57422 on 1 procs for 216 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 = -530.703521462 -530.703652061 -530.703652061 Force two-norm initial, final = 29.1123 23.8631 Force max component initial, final = 24.7199 12.0557 Final line search alpha, max atom move = 1.01253e-07 1.22067e-06 Iterations, force evaluations = 216 4416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2234 | 1.2234 | 1.2234 | 0.0 | 77.71 Neigh | 0.13679 | 0.13679 | 0.13679 | 0.0 | 8.69 Comm | 0.05791 | 0.05791 | 0.05791 | 0.0 | 3.68 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.0020618 | 0.0020618 | 0.0020618 | 0.0 | 0.13 Other | | 0.154 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 378 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 : 122542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122542 -531.36014 -531.36014 3396309.7 2671771.8 94573.981 7422583.4 -531.36014 0 122600 -531.57957 -531.57957 -162873.78 -96605.671 -11921.197 -380094.48 -531.57957 0 122658 -531.58198 -531.58198 -10608.623 -314.617 -2249.7834 -29261.469 -531.58198 0 Loop time of 0.990291 on 1 procs for 116 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.360135315 -531.581983612 -531.581983612 Force two-norm initial, final = 6522.37 25.5546 Force max component initial, final = 5839.43 23.0207 Final line search alpha, max atom move = 5.30264e-08 1.2207e-06 Iterations, force evaluations = 116 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76873 | 0.76873 | 0.76873 | 0.0 | 77.63 Neigh | 0.088193 | 0.088193 | 0.088193 | 0.0 | 8.91 Comm | 0.038462 | 0.038462 | 0.038462 | 0.0 | 3.88 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.11 Other | | 0.0938 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 198 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 : 122658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122658 -530.68106 -530.68106 6620.963 -270532.51 280777.55 9617.847 -530.68106 0 122700 -530.68197 -530.68197 -21322.721 -413.7921 -11048.461 -52505.911 -530.68197 0 122800 -530.68198 -530.68198 -9946.2815 -9496.9531 7037.557 -27379.448 -530.68198 0 122900 -530.682 -530.682 -14022.593 365.2173 -6348.5116 -36084.486 -530.682 0 123000 -530.6821 -530.6821 4486.9326 4395.0272 4150.8525 4914.9181 -530.6821 0 123100 -530.68214 -530.68214 -13996.726 -4152.6711 -1844.1687 -35993.339 -530.68214 0 123153 -530.68215 -530.68215 -19498.15 -1962.4341 -8490.7552 -48041.26 -530.68215 0 Loop time of 4.2662 on 1 procs for 495 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.681055111 -530.682148041 -530.68214823 Force two-norm initial, final = 306.854 39.5616 Force max component initial, final = 220.896 37.7978 Final line search alpha, max atom move = 3.36755e-08 1.27286e-06 Iterations, force evaluations = 495 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.382 | 3.382 | 3.382 | 0.0 | 79.28 Neigh | 0.29047 | 0.29047 | 0.29047 | 0.0 | 6.81 Comm | 0.14173 | 0.14173 | 0.14173 | 0.0 | 3.32 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.0047638 | 0.0047638 | 0.0047638 | 0.0 | 0.11 Other | | 0.4471 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 702 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 : 123153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123153 -530.62087 -530.62087 -19405.401 -1904.9447 -8630.2464 -47681.013 -530.62087 0 123200 -530.62087 -530.62087 -53339.288 -24024.266 -12957.238 -123036.36 -530.62087 0 123300 -530.62091 -530.62091 -14142.773 -4311.2537 -2010.1326 -36106.933 -530.62091 0 123400 -530.62093 -530.62093 -6701.147 -9532.8074 9256.7383 -19827.372 -530.62093 0 123500 -530.62093 -530.62093 -6426.1174 -9405.6135 9345.2802 -19218.019 -530.62093 0 123538 -530.62093 -530.62093 -6425.6209 -9405.3847 9345.4411 -19216.919 -530.62093 0 Loop time of 3.58726 on 1 procs for 385 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.620865339 -530.620934504 -530.620934504 Force two-norm initial, final = 39.3064 19.5262 Force max component initial, final = 37.5141 15.1197 Final line search alpha, max atom move = 8.07358e-08 1.2207e-06 Iterations, force evaluations = 385 7755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7891 | 2.7891 | 2.7891 | 0.0 | 77.75 Neigh | 0.29855 | 0.29855 | 0.29855 | 0.0 | 8.32 Comm | 0.13913 | 0.13913 | 0.13913 | 0.0 | 3.88 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.0041549 | 0.0041549 | 0.0041549 | 0.0 | 0.12 Other | | 0.3562 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 640 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 : 123538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123538 -530.52479 -530.52479 -6244.6885 -9438.9827 9239.5293 -18534.612 -530.52479 0 123547 -530.52479 -530.52479 -14330.526 317.7174 -7236.1474 -36073.149 -530.52479 0 Loop time of 0.087451 on 1 procs for 9 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.524785173 -530.524786122 -530.524786122 Force two-norm initial, final = 19.0912 30.0405 Force max component initial, final = 14.5828 28.3819 Final line search alpha, max atom move = 4.30099e-08 1.2207e-06 Iterations, force evaluations = 9 177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065498 | 0.065498 | 0.065498 | 0.0 | 74.90 Neigh | 0.0054357 | 0.0054357 | 0.0054357 | 0.0 | 6.22 Comm | 0.0068631 | 0.0068631 | 0.0068631 | 0.0 | 7.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.11 Other | | 0.009557 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 14 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 : 123547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123547 -530.39767 -530.39767 -14063.19 223.39723 -7297.5856 -35115.381 -530.39767 0 123600 -530.39768 -530.39768 -2656.0186 583.42227 1427.0792 -9978.5573 -530.39768 0 123700 -530.3977 -530.3977 -6568.6965 -670.0654 -439.41393 -18596.61 -530.3977 0 123800 -530.39774 -530.39774 -148.1047 3755.539 86.076896 -4285.9299 -530.39774 0 123850 -530.39774 -530.39774 -14642.352 -4963.1397 -2512.4453 -36451.471 -530.39774 0 Loop time of 2.42144 on 1 procs for 303 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.397671627 -530.397740121 -530.397740121 Force two-norm initial, final = 29.3413 29.6244 Force max component initial, final = 27.6284 28.6804 Final line search alpha, max atom move = 4.25623e-08 1.2207e-06 Iterations, force evaluations = 303 6208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9057 | 1.9057 | 1.9057 | 0.0 | 78.70 Neigh | 0.18729 | 0.18729 | 0.18729 | 0.0 | 7.73 Comm | 0.09038 | 0.09038 | 0.09038 | 0.0 | 3.73 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.00 Modify | 0.0030169 | 0.0030169 | 0.0030169 | 0.0 | 0.12 Other | | 0.235 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 414 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 : 123850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123850 -530.2461 -530.2461 -14287.614 -5090.3477 -2519.4845 -35253.009 -530.2461 0 123900 -530.24611 -530.24611 9302.9255 11898.348 -1226.3713 17236.8 -530.24611 0 124000 -530.24611 -530.24611 -10926.876 -2357.5886 -2656.6461 -27766.394 -530.24611 0 124100 -530.24613 -530.24613 -17406.376 -6095.8972 -4001.7824 -42121.448 -530.24613 0 124184 -530.24613 -530.24613 -849.08636 1985.8822 890.16226 -5423.3035 -530.24613 0 Loop time of 3.40542 on 1 procs for 334 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.246102941 -530.246131243 -530.246131243 Force two-norm initial, final = 28.7351 5.07251 Force max component initial, final = 27.7373 4.26714 Final line search alpha, max atom move = 1.43028e-07 6.1032e-07 Iterations, force evaluations = 334 6808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7323 | 2.7323 | 2.7323 | 0.0 | 80.23 Neigh | 0.23614 | 0.23614 | 0.23614 | 0.0 | 6.93 Comm | 0.11946 | 0.11946 | 0.11946 | 0.0 | 3.51 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.0035048 | 0.0035048 | 0.0035048 | 0.0 | 0.10 Other | | 0.3139 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 548 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 : 124184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124184 -530.07769 -530.07769 -440.50157 1796.0571 922.08307 -4039.6449 -530.07769 0 124200 -530.07769 -530.07769 -6990.1138 -10141.164 8031.4391 -18860.616 -530.07769 0 124300 -530.07771 -530.07771 -2002.9364 265.53069 1226.9577 -7501.2976 -530.07771 0 124400 -530.07772 -530.07772 -917.49742 559.32704 1795.5438 -5107.3631 -530.07772 0 124500 -530.07772 -530.07772 -1625.7115 329.51517 1450.8617 -6657.5113 -530.07772 0 124600 -530.07773 -530.07773 -1742.9508 1667.6772 -32.640372 -6863.8891 -530.07773 0 124628 -530.07773 -530.07773 -1663.583 896.9729 835.58557 -6723.3076 -530.07773 0 Loop time of 7.78536 on 1 procs for 444 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.077691652 -530.077729542 -530.077729542 Force two-norm initial, final = 4.25912 5.92619 Force max component initial, final = 3.17845 5.29007 Final line search alpha, max atom move = 1.15377e-07 6.1035e-07 Iterations, force evaluations = 444 9129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8228 | 5.8228 | 5.8228 | 0.0 | 74.79 Neigh | 0.79383 | 0.79383 | 0.79383 | 0.0 | 10.20 Comm | 0.3217 | 0.3217 | 0.3217 | 0.0 | 4.13 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.00 Modify | 0.0055175 | 0.0055175 | 0.0055175 | 0.0 | 0.07 Other | | 0.8414 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 750 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 : 124628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124628 -529.9474 -529.9474 -1080220.2 -328628.45 -2302823.4 -609208.69 -529.9474 0 124700 -530.02513 -530.02513 131315.92 14345.857 113917.46 265684.44 -530.02513 0 124800 -530.04267 -530.04267 -35084.087 91515.698 -146210.23 -50557.733 -530.04267 0 124900 -530.04676 -530.04676 -143021.85 -60987.887 -50244.064 -317833.61 -530.04676 0 125000 -530.04695 -530.04695 -57975.895 -24147.141 -20398.548 -129382 -530.04695 0 125100 -530.04975 -530.04975 -12612.758 7630.3505 -21470.49 -23998.134 -530.04975 0 125146 -530.04976 -530.04976 -16544.663 -7308.8801 -6106.1373 -36218.973 -530.04976 0 Loop time of 8.30413 on 1 procs for 518 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.947401303 -530.049761199 -530.049761199 Force two-norm initial, final = 1919.95 30.9254 Force max component initial, final = 1811.92 28.4948 Final line search alpha, max atom move = 4.28395e-08 1.2207e-06 Iterations, force evaluations = 518 9912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4697 | 6.4697 | 6.4697 | 0.0 | 77.91 Neigh | 0.68837 | 0.68837 | 0.68837 | 0.0 | 8.29 Comm | 0.2916 | 0.2916 | 0.2916 | 0.0 | 3.51 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.00 Modify | 0.0058115 | 0.0058115 | 0.0058115 | 0.0 | 0.07 Other | | 0.8485 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 766 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 : 125146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125146 -529.71605 -529.71605 -14309.543 -6978.7892 -2289.3489 -33660.49 -529.71605 0 125200 -529.71605 -529.71605 -822.67962 3103.5269 -1848.5171 -3723.0486 -529.71605 0 125300 -529.71606 -529.71606 -13450.103 -10158.548 1713.3806 -31905.142 -529.71606 0 125354 -529.71606 -529.71606 -6536.3981 -1825.6259 -1343.7609 -16439.808 -529.71606 0 Loop time of 3.76097 on 1 procs for 208 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -529.716051965 -529.716064764 -529.716064764 Force two-norm initial, final = 27.9506 13.794 Force max component initial, final = 26.4824 12.9341 Final line search alpha, max atom move = 1.81887e-08 2.35253e-07 Iterations, force evaluations = 208 4426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9476 | 2.9476 | 2.9476 | 0.0 | 78.37 Neigh | 0.28667 | 0.28667 | 0.28667 | 0.0 | 7.62 Comm | 0.12495 | 0.12495 | 0.12495 | 0.0 | 3.32 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.0025847 | 0.0025847 | 0.0025847 | 0.0 | 0.07 Other | | 0.3991 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 355 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 : 125354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125354 -529.53747 -529.53747 -6210.6614 -2294.3251 -1336.9769 -15000.682 -529.53747 0 125400 -529.53748 -529.53748 -1808.6302 1135.0264 -1274.1505 -5286.7665 -529.53748 0 125410 -529.53748 -529.53748 -1807.1274 1135.6548 -1273.599 -5283.4379 -529.53748 0 Loop time of 1.06871 on 1 procs for 56 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.537471367 -529.537475369 -529.537475369 Force two-norm initial, final = 12.8654 5.66865 Force max component initial, final = 11.8018 4.15676 Final line search alpha, max atom move = 1.4683e-07 6.1034e-07 Iterations, force evaluations = 56 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72173 | 0.72173 | 0.72173 | 0.0 | 67.53 Neigh | 0.12455 | 0.12455 | 0.12455 | 0.0 | 11.65 Comm | 0.076777 | 0.076777 | 0.076777 | 0.0 | 7.18 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.07 Other | | 0.1449 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 122 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 : 125410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125410 -529.3741 -529.3741 -1511.1449 768.36762 -1323.9613 -3977.841 -529.3741 0 125500 -529.37411 -529.37411 -10158.423 10376.307 -18173.321 -22678.255 -529.37411 0 125600 -529.37414 -529.37414 -2977.726 -1186.3529 -617.3121 -7129.5131 -529.37414 0 125700 -529.37415 -529.37415 -2307.0959 -682.01278 -608.61543 -5630.6595 -529.37415 0 125800 -529.37415 -529.37415 -2693.6317 -2287.3358 804.52604 -6598.0854 -529.37415 0 125864 -529.37419 -529.37419 -10616.625 -14004.24 6526.2948 -24371.93 -529.37419 0 Loop time of 7.78614 on 1 procs for 454 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.374103522 -529.374188474 -529.374188478 Force two-norm initial, final = 5.14586 24.2528 Force max component initial, final = 3.12958 19.1748 Final line search alpha, max atom move = 6.26599e-08 1.20149e-06 Iterations, force evaluations = 454 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0976 | 6.0976 | 6.0976 | 0.0 | 78.31 Neigh | 0.47163 | 0.47163 | 0.47163 | 0.0 | 6.06 Comm | 0.30095 | 0.30095 | 0.30095 | 0.0 | 3.87 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.021892 | 0.021892 | 0.021892 | 0.0 | 0.28 Other | | 0.8939 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 644 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 : 125864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125864 -529.2375 -529.2375 -10345.039 -14182.364 6413.9809 -23266.735 -529.2375 0 125900 -529.23752 -529.23752 -56580.573 19738.405 -65284.861 -124195.26 -529.23752 0 125926 -529.23755 -529.23755 -2299.3814 1435.4502 -3211.9912 -5121.6033 -529.23755 0 Loop time of 1.11828 on 1 procs for 62 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.237501958 -529.237550528 -529.237550528 Force two-norm initial, final = 23.6622 6.80289 Force max component initial, final = 18.3053 4.02947 Final line search alpha, max atom move = 1.51472e-07 6.1035e-07 Iterations, force evaluations = 62 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81641 | 0.81641 | 0.81641 | 0.0 | 73.01 Neigh | 0.16031 | 0.16031 | 0.16031 | 0.0 | 14.34 Comm | 0.046872 | 0.046872 | 0.046872 | 0.0 | 4.19 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.07 Other | | 0.09389 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 130 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 : 125926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125926 -529.13747 -529.13747 -2032.5578 1495.7255 -3330.8325 -4262.5663 -529.13747 0 125935 -529.13747 -529.13747 -16423.756 -10088.809 -2909.2552 -36273.203 -529.13747 0 Loop time of 0.167096 on 1 procs for 9 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.137473795 -529.137474155 -529.137474155 Force two-norm initial, final = 6.60608 30.7237 Force max component initial, final = 3.35361 28.5383 Final line search alpha, max atom move = 4.27742e-08 1.2207e-06 Iterations, force evaluations = 9 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13673 | 0.13673 | 0.13673 | 0.0 | 81.83 Neigh | 0.0062559 | 0.0062559 | 0.0062559 | 0.0 | 3.74 Comm | 0.0035563 | 0.0035563 | 0.0035563 | 0.0 | 2.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.06 Other | | 0.02045 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 16 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 : 125935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125935 -529.43988 -529.43988 7125815.4 1658402.4 4133064.9 15585979 -529.43988 0 126000 -529.95745 -529.95745 -5946.1299 -7309.6756 1963.1355 -12491.85 -529.95745 0 126100 -529.95748 -529.95748 -14556.582 -12564.009 730.90692 -31836.642 -529.95748 0 126200 -529.95749 -529.95749 -3175.8071 -827.10562 -2248.4437 -6451.872 -529.95749 0 126300 -529.95749 -529.95749 -2933.4937 -77.791495 -2827.0077 -5895.6819 -529.95749 0 126400 -529.9575 -529.9575 -1745.0627 -2387.8212 500.14036 -3347.5072 -529.9575 0 126408 -529.9575 -529.9575 -20166.695 -8807.571 -7608.4126 -44084.101 -529.9575 0 Loop time of 8.18487 on 1 procs for 473 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.439881323 -529.957500388 -529.957500669 Force two-norm initial, final = 13429.2 36.8863 Force max component initial, final = 12262.4 34.6841 Final line search alpha, max atom move = 5.19185e-07 1.80075e-05 Iterations, force evaluations = 473 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3222 | 6.3222 | 6.3222 | 0.0 | 77.24 Neigh | 0.52415 | 0.52415 | 0.52415 | 0.0 | 6.40 Comm | 0.34847 | 0.34847 | 0.34847 | 0.0 | 4.26 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.021685 | 0.021685 | 0.021685 | 0.0 | 0.26 Other | | 0.9682 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 755 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126408 -529.07558 -529.07558 298870.06 75896.099 177655.39 643058.7 -529.07558 0 126500 -529.13877 -529.13877 -49602.321 -21608.133 -17142.056 -110056.77 -529.13877 0 126600 -529.13884 -529.13884 -39610.403 -14723.517 -17298.091 -86809.601 -529.13884 0 126700 -529.13889 -529.13889 -7655.961 -50905.541 45567.2 -17629.541 -529.13889 0 126800 -529.13894 -529.13894 -3666.0158 -1591.6505 -2096.3461 -7310.0508 -529.13894 0 126885 -529.13897 -529.13897 -16364.502 3922.8244 -17880.093 -35136.236 -529.13897 0 Loop time of 7.42623 on 1 procs for 477 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.07558209 -529.138965569 -529.138967391 Force two-norm initial, final = 560.103 33.9042 Force max component initial, final = 505.948 27.6457 Final line search alpha, max atom move = 1.39786e-08 3.86449e-07 Iterations, force evaluations = 477 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7156 | 5.7156 | 5.7156 | 0.0 | 76.96 Neigh | 0.55244 | 0.55244 | 0.55244 | 0.0 | 7.44 Comm | 0.30496 | 0.30496 | 0.30496 | 0.0 | 4.11 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.0058622 | 0.0058622 | 0.0058622 | 0.0 | 0.08 Other | | 0.8473 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 807 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 : 126885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126885 -529.08527 -529.08527 -13463.63 4758.0168 -16148.155 -29000.752 -529.08527 0 126900 -529.08527 -529.08527 -1476.6826 3760.7583 -5538.7006 -2652.1057 -529.08527 0 127000 -529.08533 -529.08533 -2814.3466 790.759 -3554.7022 -5679.0965 -529.08533 0 127007 -529.08533 -529.08533 -2811.2733 792.0031 -3553.5306 -5672.2925 -529.08533 0 Loop time of 1.84379 on 1 procs for 122 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.085268624 -529.085325982 -529.085325982 Force two-norm initial, final = 29.5674 7.4877 Force max component initial, final = 22.8188 4.46315 Final line search alpha, max atom move = 1.36753e-07 6.1035e-07 Iterations, force evaluations = 122 2630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4427 | 1.4427 | 1.4427 | 0.0 | 78.25 Neigh | 0.12284 | 0.12284 | 0.12284 | 0.0 | 6.66 Comm | 0.10164 | 0.10164 | 0.10164 | 0.0 | 5.51 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.00 Modify | 0.0015979 | 0.0015979 | 0.0015979 | 0.0 | 0.09 Other | | 0.175 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 188 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 : 127007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127007 -529.14832 -529.14832 -3026.2517 695.92329 -3493.9367 -6280.7416 -529.14832 0 127100 -529.14838 -529.14838 -20588.633 -4681.0107 -11970.952 -45113.938 -529.14838 0 127200 -529.1484 -529.1484 -3332.865 -329.50504 -2675.6314 -6993.4585 -529.1484 0 127300 -529.14841 -529.14841 -3045.3795 896.61056 -3706.4838 -6326.2653 -529.14841 0 127400 -529.14841 -529.14841 -2282.7247 -3227.0785 1140.6474 -4761.7429 -529.14841 0 127438 -529.14842 -529.14842 -3348.8066 -534.57264 -2476.8129 -7035.0343 -529.14842 0 Loop time of 6.64108 on 1 procs for 431 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.148323272 -529.148417381 -529.148417381 Force two-norm initial, final = 7.67785 7.62611 Force max component initial, final = 4.9419 5.53539 Final line search alpha, max atom move = 1.10263e-07 6.1035e-07 Iterations, force evaluations = 431 9347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2042 | 5.2042 | 5.2042 | 0.0 | 78.36 Neigh | 0.46027 | 0.46027 | 0.46027 | 0.0 | 6.93 Comm | 0.28544 | 0.28544 | 0.28544 | 0.0 | 4.30 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.0087261 | 0.0087261 | 0.0087261 | 0.0 | 0.13 Other | | 0.6824 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 658 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 : 127438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127438 -529.25337 -529.25337 -3623.4178 -537.64343 -2388.6948 -7943.9153 -529.25337 0 127500 -529.25338 -529.25338 -2860.3864 971.52423 -3332.1438 -6220.5395 -529.25338 0 127600 -529.25339 -529.25339 -14687.696 -12810.161 1403.0755 -32656.004 -529.25339 0 127700 -529.25339 -529.25339 -2917.4316 -2198.3212 -120.40278 -6433.5708 -529.25339 0 127800 -529.25355 -529.25355 -22272.572 -17002.437 -325.46976 -49489.808 -529.25355 0 127892 -529.25358 -529.25358 -16153.586 -10586.992 -2054.1903 -35819.576 -529.25358 0 Loop time of 5.99811 on 1 procs for 454 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.253374909 -529.253582241 -529.253582241 Force two-norm initial, final = 8.03138 30.3728 Force max component initial, final = 6.25054 28.1841 Final line search alpha, max atom move = 4.33118e-08 1.2207e-06 Iterations, force evaluations = 454 9850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6863 | 4.6863 | 4.6863 | 0.0 | 78.13 Neigh | 0.5113 | 0.5113 | 0.5113 | 0.0 | 8.52 Comm | 0.19902 | 0.19902 | 0.19902 | 0.0 | 3.32 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.0049546 | 0.0049546 | 0.0049546 | 0.0 | 0.08 Other | | 0.5965 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 723 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 : 127892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127892 -529.42535 -529.42535 327813.3 267824.39 3604.2044 712011.31 -529.42535 0 127900 -529.42547 -529.42547 -180928.88 41785.264 -169740.64 -414831.26 -529.42547 0 128000 -529.45965 -529.45965 -725767.53 496972.82 -1084719.3 -1589556.1 -529.45965 0 128018 -529.46861 -529.46861 -208783.71 -217596.69 60783.226 -469537.68 -529.46861 0 Loop time of 1.56286 on 1 procs for 126 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.425351071 -529.468606408 -529.468606408 Force two-norm initial, final = 632.023 426.175 Force max component initial, final = 560.238 369.459 Final line search alpha, max atom move = 1.32161e-08 4.88281e-06 Iterations, force evaluations = 126 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1144 | 1.1144 | 1.1144 | 0.0 | 71.31 Neigh | 0.18002 | 0.18002 | 0.18002 | 0.0 | 11.52 Comm | 0.099551 | 0.099551 | 0.099551 | 0.0 | 6.37 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.07 Other | | 0.1677 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 206 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 : 128018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128018 -529.56051 -529.56051 -293237 -285177.5 59433.27 -653966.78 -529.56051 0 128100 -529.56088 -529.56088 503.30084 -712.38807 2187.1044 35.186159 -529.56088 0 128183 -529.56089 -529.56089 -12165.895 -13220.811 4940.6633 -28217.537 -529.56089 0 Loop time of 1.44084 on 1 procs for 165 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.560514562 -529.560891187 -529.560891187 Force two-norm initial, final = 573.062 25.9902 Force max component initial, final = 514.586 22.2035 Final line search alpha, max atom move = 5.49779e-08 1.2207e-06 Iterations, force evaluations = 165 3479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1112 | 1.1112 | 1.1112 | 0.0 | 77.12 Neigh | 0.12544 | 0.12544 | 0.12544 | 0.0 | 8.71 Comm | 0.048685 | 0.048685 | 0.048685 | 0.0 | 3.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.0021462 | 0.0021462 | 0.0021462 | 0.0 | 0.15 Other | | 0.1533 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 272 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 : 128183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128183 -529.74179 -529.74179 -12468.047 -12697.155 4905.5677 -29612.555 -529.74179 0 128196 -529.74179 -529.74179 -11791.601 -12393.681 5132.9701 -28114.093 -529.74179 0 Loop time of 0.316263 on 1 procs for 13 steps with 116 atoms 30.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.741786748 -529.741786763 -529.741786763 Force two-norm initial, final = 26.736 25.6266 Force max component initial, final = 23.3012 22.1221 Final line search alpha, max atom move = 5.51802e-08 1.2207e-06 Iterations, force evaluations = 13 260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21947 | 0.21947 | 0.21947 | 0.0 | 69.40 Neigh | 0.053905 | 0.053905 | 0.053905 | 0.0 | 17.04 Comm | 0.003865 | 0.003865 | 0.003865 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.04 Other | | 0.03889 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 26 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 : 128196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128196 -530.68878 -530.68878 -20082117 -19792606 -29195423 -11258321 -530.68878 0 128200 -531.97732 -531.97732 1123016 -1770614.9 -1461975.5 6601638.4 -531.97732 0 128300 -532.02592 -532.02592 -37020.37 -9871.5777 5963.4634 -107153 -532.02592 0 128336 -532.02604 -532.02604 -44703.447 -13119.834 4667.6311 -125658.14 -532.02604 0 Loop time of 1.77548 on 1 procs for 140 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.688783706 -532.026035793 -532.026035793 Force two-norm initial, final = 29440.3 106.226 Force max component initial, final = 22973 98.8607 Final line search alpha, max atom move = 2.46954e-08 2.44141e-06 Iterations, force evaluations = 140 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4715 | 1.4715 | 1.4715 | 0.0 | 82.88 Neigh | 0.098391 | 0.098391 | 0.098391 | 0.0 | 5.54 Comm | 0.063539 | 0.063539 | 0.063539 | 0.0 | 3.58 Output | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.00 Modify | 0.0011961 | 0.0011961 | 0.0011961 | 0.0 | 0.07 Other | | 0.1408 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 205 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128336 -530.11229 -530.11229 -59370.441 -26578.585 -16303.563 -135229.17 -530.11229 0 128400 -530.1123 -530.1123 -137.43676 858.09654 2749.029 -4019.4359 -530.1123 0 128500 -530.11231 -530.11231 -149823.08 -38425.778 -76236.892 -334806.56 -530.11231 0 128600 -530.11234 -530.11234 -9491.3143 -6066.5887 2359.9478 -24767.302 -530.11234 0 128700 -530.11235 -530.11235 -1292.8972 7291.4628 -4848.5076 -6321.6469 -530.11235 0 128800 -530.11238 -530.11238 -7717.3455 395.72019 -2905.7792 -20641.978 -530.11238 0 128825 -530.11238 -530.11238 -6128.6058 -10553.27 9612.5734 -17445.121 -530.11238 0 Loop time of 4.17347 on 1 procs for 489 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.112290765 -530.112377752 -530.11237776 Force two-norm initial, final = 111.155 19.2418 Force max component initial, final = 106.393 13.7256 Final line search alpha, max atom move = 8.45964e-08 1.16114e-06 Iterations, force evaluations = 489 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.613 | 3.613 | 3.613 | 0.0 | 86.57 Neigh | 0.027128 | 0.027128 | 0.027128 | 0.0 | 0.65 Comm | 0.11243 | 0.11243 | 0.11243 | 0.0 | 2.69 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.0046427 | 0.0046427 | 0.0046427 | 0.0 | 0.11 Other | | 0.4162 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 32 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 : 128825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128825 -530.29071 -530.29071 -6703.5034 -10421.554 9558.854 -19247.811 -530.29071 0 128900 -530.29081 -530.29081 -14414.627 -5989.3262 -1279.0222 -35975.532 -530.29081 0 128993 -530.29085 -530.29085 -14406.691 -6272.559 -1032.7017 -35914.812 -530.29085 0 Loop time of 1.43376 on 1 procs for 168 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.290711535 -530.290846137 -530.290846137 Force two-norm initial, final = 20.198 29.2596 Force max component initial, final = 15.1439 28.2587 Final line search alpha, max atom move = 4.31974e-08 1.2207e-06 Iterations, force evaluations = 168 3389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1197 | 1.1197 | 1.1197 | 0.0 | 78.10 Neigh | 0.11002 | 0.11002 | 0.11002 | 0.0 | 7.67 Comm | 0.043255 | 0.043255 | 0.043255 | 0.0 | 3.02 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.0016823 | 0.0016823 | 0.0016823 | 0.0 | 0.12 Other | | 0.159 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 248 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 : 128993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128993 -530.45461 -530.45461 -14982.819 -6223.9873 -1038.4862 -37685.984 -530.45461 0 129000 -530.45461 -530.45461 -14051.9 -5821.1737 -710.33954 -35624.186 -530.45461 0 129100 -530.45462 -530.45462 -8680.6276 11127.512 -13862.127 -23307.268 -530.45462 0 129200 -530.45463 -530.45463 -10019.979 -1090.3176 -2381.4047 -26588.214 -530.45463 0 129300 -530.45465 -530.45465 -20815.622 -7016.5983 -4922.5209 -50507.746 -530.45465 0 129400 -530.45468 -530.45468 8225.0392 5553.9839 5266.8226 13854.311 -530.45468 0 129482 -530.45469 -530.45469 -2119.9805 1629.2982 1046.7253 -9035.965 -530.45469 0 Loop time of 6.51933 on 1 procs for 489 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.454606659 -530.454687636 -530.454687736 Force two-norm initial, final = 30.5945 7.56569 Force max component initial, final = 29.6521 7.1099 Final line search alpha, max atom move = 2.8019e-08 1.99212e-07 Iterations, force evaluations = 489 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9693 | 4.9693 | 4.9693 | 0.0 | 76.22 Neigh | 0.43613 | 0.43613 | 0.43613 | 0.0 | 6.69 Comm | 0.30575 | 0.30575 | 0.30575 | 0.0 | 4.69 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.00 Modify | 0.0049553 | 0.0049553 | 0.0049553 | 0.0 | 0.08 Other | | 0.8031 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 668 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 : 129482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129482 -529.10105 -529.10105 -19705277 -27919862 -20346525 -10849444 -529.10105 0 129500 -531.79896 -531.79896 -2324461.9 -3497083.9 -171200.18 -3305101.6 -531.79896 0 129600 -532.51324 -532.51324 -135669.53 -335109.88 -169581.76 97683.064 -532.51324 0 129700 -532.51862 -532.51862 5445.4396 -2140.9722 -39.768347 18517.059 -532.51862 0 129800 -532.51864 -532.51864 -13091.75 -1026.2143 -2735.9006 -35513.134 -532.51864 0 129900 -532.51864 -532.51864 -3667.891 -260.94554 -717.98504 -10024.742 -532.51864 0 129988 -532.51864 -532.51864 -3165.1656 -544.64106 -728.1601 -8222.6955 -532.51864 0 Loop time of 5.79375 on 1 procs for 506 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.10104593 -532.51863888 -532.51863888 Force two-norm initial, final = 29081.3 6.97257 Force max component initial, final = 21968.5 6.46674 Final line search alpha, max atom move = 9.41661e-08 6.08947e-07 Iterations, force evaluations = 506 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4455 | 4.4455 | 4.4455 | 0.0 | 76.73 Neigh | 0.44136 | 0.44136 | 0.44136 | 0.0 | 7.62 Comm | 0.2151 | 0.2151 | 0.2151 | 0.0 | 3.71 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.0052164 | 0.0052164 | 0.0052164 | 0.0 | 0.09 Other | | 0.6865 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 688 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 : 129988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129988 -530.81007 -530.81007 -4799092 -3817371.3 -74979.812 -10504925 -530.81007 0 130000 -531.47104 -531.47104 -6827979.9 -146060.97 -5218203.1 -15119676 -531.47104 0 130100 -531.57618 -531.57618 -29412.308 -13227.646 -3019.9162 -71989.362 -531.57618 0 130112 -531.57618 -531.57618 -12361.426 -687.47943 -2303.183 -34093.617 -531.57618 0 Loop time of 1.66448 on 1 procs for 124 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.810074046 -531.576179087 -531.576179087 Force two-norm initial, final = 9233.95 27.5809 Force max component initial, final = 8262.26 26.8144 Final line search alpha, max atom move = 4.55233e-08 1.22068e-06 Iterations, force evaluations = 124 2299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2898 | 1.2898 | 1.2898 | 0.0 | 77.49 Neigh | 0.13931 | 0.13931 | 0.13931 | 0.0 | 8.37 Comm | 0.044336 | 0.044336 | 0.044336 | 0.0 | 2.66 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.016409 | 0.016409 | 0.016409 | 0.0 | 0.99 Other | | 0.1745 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 182 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130112 -524.97964 -524.97964 -20287133 -17354853 -330254.65 -43176293 -524.97964 0 130198 -531.8172 -531.8172 -9308.0453 -992.31577 2396.7436 -29328.564 -531.8172 0 Loop time of 0.888535 on 1 procs for 86 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.979644281 -531.817203205 -531.817203205 Force two-norm initial, final = 38447.9 26.509 Force max component initial, final = 33957.1 23.0636 Final line search alpha, max atom move = 5.29277e-08 1.2207e-06 Iterations, force evaluations = 86 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66621 | 0.66621 | 0.66621 | 0.0 | 74.98 Neigh | 0.074287 | 0.074287 | 0.074287 | 0.0 | 8.36 Comm | 0.085933 | 0.085933 | 0.085933 | 0.0 | 9.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.09 Other | | 0.06128 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 110 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 : 130198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130198 -530.80028 -530.80028 -25329.865 -14823.978 2370.8428 -63536.46 -530.80028 0 130200 -530.80028 -530.80028 -10256.515 -8238.4275 7613.2347 -30144.353 -530.80028 0 130212 -530.80028 -530.80028 -9483.7407 -7894.8171 7875.9131 -28432.318 -530.80028 0 Loop time of 0.101032 on 1 procs for 14 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 = -530.800275935 -530.800276424 -530.800276424 Force two-norm initial, final = 52.0958 24.3791 Force max component initial, final = 49.9626 22.3581 Final line search alpha, max atom move = 5.45979e-08 1.2207e-06 Iterations, force evaluations = 14 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075898 | 0.075898 | 0.075898 | 0.0 | 75.12 Neigh | 0.011121 | 0.011121 | 0.011121 | 0.0 | 11.01 Comm | 0.0038662 | 0.0038662 | 0.0038662 | 0.0 | 3.83 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.14 Other | | 0.009985 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 28 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 : 130212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130212 -530.79874 -530.79874 -9687.8308 -8387.6277 7956.6108 -28632.475 -530.79874 0 130300 -530.79877 -530.79877 -8682.7554 2134.4903 -1931.2504 -26251.506 -530.79877 0 130358 -530.79878 -530.79878 -8184.3304 10785.21 -10434.838 -24903.363 -530.79878 0 Loop time of 1.48059 on 1 procs for 146 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.798741377 -530.798775099 -530.798775099 Force two-norm initial, final = 24.6416 25.328 Force max component initial, final = 22.5155 19.5832 Final line search alpha, max atom move = 6.23342e-08 1.2207e-06 Iterations, force evaluations = 146 2893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1525 | 1.1525 | 1.1525 | 0.0 | 77.84 Neigh | 0.087114 | 0.087114 | 0.087114 | 0.0 | 5.88 Comm | 0.043832 | 0.043832 | 0.043832 | 0.0 | 2.96 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.0014846 | 0.0014846 | 0.0014846 | 0.0 | 0.10 Other | | 0.1956 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 206 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 : 130358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130358 -526.02411 -526.02411 14160251 3839063.5 8197924.3 30443766 -526.02411 0 130400 -527.51367 -527.51367 -186722.04 -20923.174 -106717.18 -432525.78 -527.51367 0 130427 -527.51414 -527.51414 -50687.578 -9741.0144 -21434.749 -120886.97 -527.51414 0 Loop time of 0.721275 on 1 procs for 69 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.024112037 -527.514140537 -527.514140537 Force two-norm initial, final = 26310.8 100.209 Force max component initial, final = 23940 95.0651 Final line search alpha, max atom move = 2.56814e-08 2.44141e-06 Iterations, force evaluations = 69 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51934 | 0.51934 | 0.51934 | 0.0 | 72.00 Neigh | 0.097397 | 0.097397 | 0.097397 | 0.0 | 13.50 Comm | 0.032174 | 0.032174 | 0.032174 | 0.0 | 4.46 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.08 Other | | 0.07177 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 101 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 : 130427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130427 -530.71427 -530.71427 -69658.192 -15443.268 -32343.728 -161187.58 -530.71427 0 130451 -530.71428 -530.71428 -10623.094 -11302.293 9072.4396 -29639.429 -530.71428 0 Loop time of 0.193583 on 1 procs for 24 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.714268885 -530.714278687 -530.714278687 Force two-norm initial, final = 131.89 28.0621 Force max component initial, final = 126.759 23.3087 Final line search alpha, max atom move = 5.23712e-08 1.2207e-06 Iterations, force evaluations = 24 449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14956 | 0.14956 | 0.14956 | 0.0 | 77.26 Neigh | 0.018594 | 0.018594 | 0.018594 | 0.0 | 9.61 Comm | 0.0067148 | 0.0067148 | 0.0067148 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.12 Other | | 0.01848 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 46 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130451 -530.64985 -530.64985 -10708.673 -11273.309 8983.1305 -29835.841 -530.64985 0 130500 -530.64985 -530.64985 8057.6219 11050.491 1426.3196 11696.055 -530.64985 0 130600 -530.64987 -530.64987 -13135.836 -2462.717 -1484.233 -35460.559 -530.64987 0 130700 -530.64992 -530.64992 -12475.926 5688.1692 -9130.4618 -33985.487 -530.64992 0 130793 -530.64995 -530.64995 -12944.734 -3728.5371 -105.64239 -35000.024 -530.64995 0 Loop time of 3.77491 on 1 procs for 342 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.649846871 -530.649945314 -530.649945314 Force two-norm initial, final = 28.1616 28.1453 Force max component initial, final = 23.4631 27.525 Final line search alpha, max atom move = 4.43488e-08 1.2207e-06 Iterations, force evaluations = 342 6771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9484 | 2.9484 | 2.9484 | 0.0 | 78.10 Neigh | 0.23825 | 0.23825 | 0.23825 | 0.0 | 6.31 Comm | 0.13812 | 0.13812 | 0.13812 | 0.0 | 3.66 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.00 Modify | 0.0035455 | 0.0035455 | 0.0035455 | 0.0 | 0.09 Other | | 0.4466 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 498 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 : 130793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130793 -530.56884 -530.56884 -12734.742 -4000.7917 94.286406 -34297.721 -530.56884 0 130800 -530.56885 -530.56885 -13187.334 2524.5532 -6954.7942 -35131.762 -530.56885 0 130900 -530.56886 -530.56886 -13452.501 -461.29738 -4119.2557 -35776.949 -530.56886 0 131000 -530.56886 -530.56886 -15729.101 -3656.0241 -2657.078 -40874.2 -530.56886 0 131033 -530.56887 -530.56887 -13195.365 -3708.7349 -586.59378 -35290.765 -530.56887 0 Loop time of 2.66015 on 1 procs for 240 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.568844647 -530.568867843 -530.568867843 Force two-norm initial, final = 27.6276 28.4043 Force max component initial, final = 26.9726 27.7538 Final line search alpha, max atom move = 4.39833e-08 1.2207e-06 Iterations, force evaluations = 240 4937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0761 | 2.0761 | 2.0761 | 0.0 | 78.05 Neigh | 0.17186 | 0.17186 | 0.17186 | 0.0 | 6.46 Comm | 0.10647 | 0.10647 | 0.10647 | 0.0 | 4.00 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.0027981 | 0.0027981 | 0.0027981 | 0.0 | 0.11 Other | | 0.3028 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 376 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 : 131033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131033 -530.48289 -530.48289 -12802.839 -3801.7635 -315.82752 -34290.925 -530.48289 0 131100 -530.48289 -530.48289 -13303.861 -5655.1223 1190.3414 -35446.801 -530.48289 0 131200 -530.4829 -530.4829 -13500.689 -2696.2338 -2016.6496 -35789.184 -530.4829 0 131212 -530.4829 -530.4829 -13443.086 -3124.1379 -1531.4878 -35673.632 -530.4829 0 Loop time of 2.19813 on 1 procs for 179 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.482885113 -530.48290239 -530.48290239 Force two-norm initial, final = 27.6416 28.7518 Force max component initial, final = 26.9674 28.055 Final line search alpha, max atom move = 4.35111e-08 1.2207e-06 Iterations, force evaluations = 179 3641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6857 | 1.6857 | 1.6857 | 0.0 | 76.69 Neigh | 0.16158 | 0.16158 | 0.16158 | 0.0 | 7.35 Comm | 0.11293 | 0.11293 | 0.11293 | 0.0 | 5.14 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.0019603 | 0.0019603 | 0.0019603 | 0.0 | 0.09 Other | | 0.2359 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 266 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 : 131212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131212 -530.39982 -530.39982 -13043.784 -3199.9047 -1282.2513 -34649.196 -530.39982 0 131300 -530.39983 -530.39983 -10341.153 -4771.2266 2483.0853 -28735.319 -530.39983 0 131400 -530.39984 -530.39984 -23137.876 -7617.6146 -4795.9774 -57000.036 -530.39984 0 131419 -530.39984 -530.39984 -13652.485 -2489.3267 -2509.3702 -35958.757 -530.39984 0 Loop time of 1.62411 on 1 procs for 207 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.399822939 -530.399842234 -530.399842234 Force two-norm initial, final = 27.9658 29.0665 Force max component initial, final = 27.2493 28.2793 Final line search alpha, max atom move = 4.31659e-08 1.2207e-06 Iterations, force evaluations = 207 4188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2859 | 1.2859 | 1.2859 | 0.0 | 79.17 Neigh | 0.11679 | 0.11679 | 0.11679 | 0.0 | 7.19 Comm | 0.054773 | 0.054773 | 0.054773 | 0.0 | 3.37 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.0020266 | 0.0020266 | 0.0020266 | 0.0 | 0.12 Other | | 0.1646 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 314 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 : 131419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131419 -530.32487 -530.32487 -13281.248 -2546.5344 -2306.6295 -34990.58 -530.32487 0 131500 -530.32507 -530.32507 -14108.689 -1585.2633 -4124.5345 -36616.269 -530.32507 0 131600 -530.32508 -530.32508 -13515.652 -3907.2462 -1305.1429 -35334.567 -530.32508 0 131700 -530.32509 -530.32509 -12548.761 7426.4661 -12200.67 -32872.078 -530.32509 0 131742 -530.3251 -530.3251 -13668.476 1400.1912 -6902.6751 -35502.945 -530.3251 0 Loop time of 2.37527 on 1 procs for 323 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.324865674 -530.325099795 -530.325099795 Force two-norm initial, final = 28.3223 29.6259 Force max component initial, final = 27.5179 27.9229 Final line search alpha, max atom move = 4.37162e-08 1.22068e-06 Iterations, force evaluations = 323 6538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8637 | 1.8637 | 1.8637 | 0.0 | 78.46 Neigh | 0.18442 | 0.18442 | 0.18442 | 0.0 | 7.76 Comm | 0.085338 | 0.085338 | 0.085338 | 0.0 | 3.59 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.0029595 | 0.0029595 | 0.0029595 | 0.0 | 0.12 Other | | 0.2388 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 470 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 : 131742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131742 -530.2648 -530.2648 -13285.063 1495.4405 -6731.2315 -34619.398 -530.2648 0 131800 -530.26481 -530.26481 -2.3814006 2434.3033 2888.5991 -5330.0467 -530.26481 0 131900 -530.2649 -530.2649 -980.02141 6498.263 -2167.2856 -7271.0417 -530.2649 0 132000 -530.26491 -530.26491 -19701.567 -7620.9832 -2584.6611 -48899.057 -530.26491 0 132100 -530.26494 -530.26494 5138.2676 3207.4132 6058.3477 6149.0417 -530.26494 0 132200 -530.26498 -530.26498 -3462.6369 15067.392 -13035.829 -12419.473 -530.26498 0 132244 -530.26499 -530.26499 -11697.976 7374.2504 -11697.738 -30770.439 -530.26499 0 Loop time of 5.45735 on 1 procs for 502 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.26480171 -530.264988421 -530.264988444 Force two-norm initial, final = 28.9541 28.7793 Force max component initial, final = 27.2277 24.202 Final line search alpha, max atom move = 4.74308e-08 1.14792e-06 Iterations, force evaluations = 502 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2179 | 4.2179 | 4.2179 | 0.0 | 77.29 Neigh | 0.37037 | 0.37037 | 0.37037 | 0.0 | 6.79 Comm | 0.21812 | 0.21812 | 0.21812 | 0.0 | 4.00 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.00 Modify | 0.0053551 | 0.0053551 | 0.0053551 | 0.0 | 0.10 Other | | 0.6455 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 690 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 : 132244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132244 -530.22323 -530.22323 -11432.32 7365.0531 -11577.469 -30084.545 -530.22323 0 132259 -530.22323 -530.22323 -12567.039 -7609.2237 2913.8777 -33005.77 -530.22323 0 Loop time of 0.169966 on 1 procs for 15 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.223225024 -530.223226781 -530.223226781 Force two-norm initial, final = 28.299 27.3167 Force max component initial, final = 23.6623 25.9599 Final line search alpha, max atom move = 4.70226e-08 1.2207e-06 Iterations, force evaluations = 15 287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1476 | 0.1476 | 0.1476 | 0.0 | 86.84 Neigh | 0.0082791 | 0.0082791 | 0.0082791 | 0.0 | 4.87 Comm | 0.0037007 | 0.0037007 | 0.0037007 | 0.0 | 2.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.08 Other | | 0.01024 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 22 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 : 132259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132259 -521.95013 -521.95013 -870706.38 -2012117.4 -73191.665 -526810.09 -521.95013 0 132300 -531.24434 -531.24434 -516899.65 -301621.57 -330651.09 -918426.3 -531.24434 0 132373 -531.24522 -531.24522 -2859.1807 712.47253 -1042.3079 -8247.7066 -531.24522 0 Loop time of 0.844844 on 1 procs for 114 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.9501302 -531.245221173 -531.245221173 Force two-norm initial, final = 1657.38 7.01005 Force max component initial, final = 1582.58 6.4824 Final line search alpha, max atom move = 9.41551e-08 6.10351e-07 Iterations, force evaluations = 114 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67345 | 0.67345 | 0.67345 | 0.0 | 79.71 Neigh | 0.041747 | 0.041747 | 0.041747 | 0.0 | 4.94 Comm | 0.028011 | 0.028011 | 0.028011 | 0.0 | 3.32 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.13 Other | | 0.1005 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 104 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 : 132373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132373 -530.19084 -530.19084 489.92815 8122.0245 -611.65035 -6040.5898 -530.19084 0 132400 -530.19085 -530.19085 -12954.634 188.77701 -3273.4013 -35779.279 -530.19085 0 132404 -530.19085 -530.19085 -12726.152 285.69351 -3191.0574 -35273.093 -530.19085 0 Loop time of 0.237617 on 1 procs for 31 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 = -530.190843997 -530.190847687 -530.190847687 Force two-norm initial, final = 8.32044 28.7551 Force max component initial, final = 6.38436 27.7266 Final line search alpha, max atom move = 4.40258e-08 1.22069e-06 Iterations, force evaluations = 31 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18653 | 0.18653 | 0.18653 | 0.0 | 78.50 Neigh | 0.017598 | 0.017598 | 0.017598 | 0.0 | 7.41 Comm | 0.0085828 | 0.0085828 | 0.0085828 | 0.0 | 3.61 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.15 Other | | 0.02452 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 44 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 : 132404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132404 -530.20321 -530.20321 -12671.63 439.24107 -3239.8146 -35214.316 -530.20321 0 132500 -530.20322 -530.20322 -13462.449 -11124.661 8005.6104 -37268.298 -530.20322 0 132552 -530.20322 -530.20322 -11414.721 -5190.075 3533.2594 -32587.346 -530.20322 0 Loop time of 1.43869 on 1 procs for 148 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.203208386 -530.203223859 -530.203223859 Force two-norm initial, final = 28.7139 26.6682 Force max component initial, final = 27.6804 25.6156 Final line search alpha, max atom move = 4.76547e-08 1.2207e-06 Iterations, force evaluations = 148 2962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0866 | 1.0866 | 1.0866 | 0.0 | 75.52 Neigh | 0.12228 | 0.12228 | 0.12228 | 0.0 | 8.50 Comm | 0.057201 | 0.057201 | 0.057201 | 0.0 | 3.98 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.0015802 | 0.0015802 | 0.0015802 | 0.0 | 0.11 Other | | 0.171 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 232 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 : 132552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132552 -530.23438 -530.23438 -11530.628 -5194.6136 3417.0687 -32814.339 -530.23438 0 132600 -530.23439 -530.23439 -26313.687 -5292.7085 -8261.4695 -65386.883 -530.23439 0 132694 -530.23439 -530.23439 -8154.0105 -7316.9478 8275.3366 -25420.42 -530.23439 0 Loop time of 1.32688 on 1 procs for 142 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.234381499 -530.234394473 -530.234394473 Force two-norm initial, final = 26.8273 22.6177 Force max component initial, final = 25.794 19.982 Final line search alpha, max atom move = 6.10901e-08 1.2207e-06 Iterations, force evaluations = 142 2860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0094 | 1.0094 | 1.0094 | 0.0 | 76.07 Neigh | 0.12218 | 0.12218 | 0.12218 | 0.0 | 9.21 Comm | 0.040247 | 0.040247 | 0.040247 | 0.0 | 3.03 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.0015268 | 0.0015268 | 0.0015268 | 0.0 | 0.12 Other | | 0.1535 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 240 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 : 132694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132694 -530.2848 -530.2848 -8356.699 -7330.1009 8108.4497 -25848.446 -530.2848 0 132700 -530.2848 -530.2848 -8238.7894 -7277.1665 8147.9423 -25587.144 -530.2848 0 132707 -530.2848 -530.2848 -8236.5601 -7276.1653 8148.6886 -25582.204 -530.2848 0 Loop time of 0.104098 on 1 procs for 13 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 = -530.284798569 -530.284798571 -530.284798571 Force two-norm initial, final = 22.8761 22.6846 Force max component initial, final = 20.3185 20.1092 Final line search alpha, max atom move = 6.07037e-08 1.2207e-06 Iterations, force evaluations = 13 247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076802 | 0.076802 | 0.076802 | 0.0 | 73.78 Neigh | 0.012984 | 0.012984 | 0.012984 | 0.0 | 12.47 Comm | 0.0038385 | 0.0038385 | 0.0038385 | 0.0 | 3.69 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.02 Modify | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.13 Other | | 0.01032 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 26 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 : 132707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132707 -530.34953 -530.34953 -8415.5975 -7129.4647 7951.5523 -26068.88 -530.34953 0 132800 -530.34954 -530.34954 -10646.042 7571.0007 -8955.0847 -30554.043 -530.34954 0 132900 -530.3496 -530.3496 -19803.614 -7644.3469 -653.00124 -51113.493 -530.3496 0 133000 -530.34961 -530.34961 169.17329 6825.2052 369.97149 -6687.6568 -530.34961 0 133100 -530.34965 -530.34965 -7868.1224 -7375.0114 8530.8589 -24760.215 -530.34965 0 133200 -530.34969 -530.34969 -4412.3318 6546.7505 -3059.6065 -16724.14 -530.34969 0 133207 -530.34969 -530.34969 -12210.735 -3846.2497 1412.1841 -34198.138 -530.34969 0 Loop time of 4.34403 on 1 procs for 500 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.349526653 -530.349693351 -530.349693351 Force two-norm initial, final = 22.949 27.6335 Force max component initial, final = 20.4917 26.8829 Final line search alpha, max atom move = 4.53728e-08 1.21975e-06 Iterations, force evaluations = 500 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3835 | 3.3835 | 3.3835 | 0.0 | 77.89 Neigh | 0.31167 | 0.31167 | 0.31167 | 0.0 | 7.17 Comm | 0.14271 | 0.14271 | 0.14271 | 0.0 | 3.29 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.0048018 | 0.0048018 | 0.0048018 | 0.0 | 0.11 Other | | 0.5012 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 766 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 : 133207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133207 -531.32104 -531.32104 1117780.3 598708.34 325257.87 2429374.6 -531.32104 0 133300 -531.52293 -531.52293 -975234.34 59553.742 -845642.27 -2139614.5 -531.52293 0 133400 -531.60401 -531.60401 -139692.13 -174701.18 83189.632 -327564.83 -531.60401 0 133500 -531.60783 -531.60783 -157005.1 142389.07 -254802.24 -358602.11 -531.60783 0 133600 -531.61438 -531.61438 -29063.235 35316.056 -45583.538 -76922.224 -531.61438 0 133700 -531.62196 -531.62196 2895.3028 -34436.188 46701.998 -3579.9011 -531.62196 0 133715 -531.62206 -531.62206 -49982.823 -2086.8816 -28561.829 -119299.76 -531.62206 0 Loop time of 4.80278 on 1 procs for 508 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.321043169 -531.622059772 -531.622059772 Force two-norm initial, final = 2470.14 120.903 Force max component initial, final = 1909.7 93.7811 Final line search alpha, max atom move = 2.6033e-08 2.44141e-06 Iterations, force evaluations = 508 9330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6964 | 3.6964 | 3.6964 | 0.0 | 76.96 Neigh | 0.44854 | 0.44854 | 0.44854 | 0.0 | 9.34 Comm | 0.20334 | 0.20334 | 0.20334 | 0.0 | 4.23 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.0082593 | 0.0082593 | 0.0082593 | 0.0 | 0.17 Other | | 0.4462 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 834 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 : 133715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133715 -530.5018 -530.5018 -127886.27 -61892.898 -31258.132 -290507.78 -530.5018 0 133742 -530.50182 -530.50182 -7515.7293 -9871.3554 11147.005 -23822.838 -530.50182 0 Loop time of 0.19421 on 1 procs for 27 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.501803279 -530.501815652 -530.501815652 Force two-norm initial, final = 238.986 22.8485 Force max component initial, final = 228.367 18.7271 Final line search alpha, max atom move = 6.51839e-08 1.2207e-06 Iterations, force evaluations = 27 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14832 | 0.14832 | 0.14832 | 0.0 | 76.37 Neigh | 0.020306 | 0.020306 | 0.020306 | 0.0 | 10.46 Comm | 0.0071065 | 0.0071065 | 0.0071065 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.12 Other | | 0.01823 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 56 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 : 133742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133742 -530.57625 -530.57625 -7589.4283 -9496.8708 10959.969 -24231.383 -530.57625 0 133800 -530.57626 -530.57626 -11108.379 -4431.9574 3304.8294 -32198.01 -530.57626 0 133891 -530.57627 -530.57627 -12333.493 2146.9916 -4483.1559 -34664.315 -530.57627 0 Loop time of 1.18252 on 1 procs for 149 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.576254182 -530.576272269 -530.576272269 Force two-norm initial, final = 22.9602 28.5437 Force max component initial, final = 19.0482 27.2496 Final line search alpha, max atom move = 4.4797e-08 1.2207e-06 Iterations, force evaluations = 149 3048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93242 | 0.93242 | 0.93242 | 0.0 | 78.85 Neigh | 0.10756 | 0.10756 | 0.10756 | 0.0 | 9.10 Comm | 0.037673 | 0.037673 | 0.037673 | 0.0 | 3.19 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.0013058 | 0.0013058 | 0.0013058 | 0.0 | 0.11 Other | | 0.1035 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 238 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 : 133891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133891 -530.63841 -530.63841 -12389.936 2588.3475 -4617.6645 -35140.491 -530.63841 0 133900 -530.63841 -530.63841 -11993.519 2755.0684 -4473.3136 -34262.312 -530.63841 0 133952 -530.63846 -530.63846 -10936.837 -4582.0574 3863.8224 -32092.277 -530.63846 0 Loop time of 0.618239 on 1 procs for 61 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.638406727 -530.638459516 -530.638459516 Force two-norm initial, final = 28.9373 26.1522 Force max component initial, final = 27.6239 25.228 Final line search alpha, max atom move = 4.83866e-08 1.2207e-06 Iterations, force evaluations = 61 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44768 | 0.44768 | 0.44768 | 0.0 | 72.41 Neigh | 0.077657 | 0.077657 | 0.077657 | 0.0 | 12.56 Comm | 0.015193 | 0.015193 | 0.015193 | 0.0 | 2.46 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.09 Other | | 0.07715 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 94 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 : 133952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133952 -530.68066 -530.68066 -10999.839 -4167.1157 3761.7711 -32594.173 -530.68066 0 134000 -530.68067 -530.68067 8576.1197 5556.4219 9340.4653 10831.472 -530.68067 0 134021 -530.68067 -530.68067 -8663.1055 9960.4577 -8921.0386 -27028.735 -530.68067 0 Loop time of 1.01656 on 1 procs for 69 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.680663931 -530.6806738 -530.6806738 Force two-norm initial, final = 26.482 25.9244 Force max component initial, final = 25.6225 21.2476 Final line search alpha, max atom move = 5.74514e-08 1.2207e-06 Iterations, force evaluations = 69 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82877 | 0.82877 | 0.82877 | 0.0 | 81.53 Neigh | 0.039776 | 0.039776 | 0.039776 | 0.0 | 3.91 Comm | 0.042319 | 0.042319 | 0.042319 | 0.0 | 4.16 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.07 Other | | 0.105 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 108 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 : 134021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134021 -531.63639 -531.63639 2033948.4 782591.06 915795.84 4403458.2 -531.63639 0 134100 -531.80693 -531.80693 -186383.9 21671.632 -171769.36 -409053.97 -531.80693 0 134200 -531.82181 -531.82181 -52713.608 16162.353 -51474.657 -122828.52 -531.82181 0 134300 -531.8228 -531.8228 -198294.77 -73450.249 -76344.809 -445089.27 -531.8228 0 134400 -531.82405 -531.82405 -53031.552 24929.731 -60818.322 -123206.07 -531.82405 0 134431 -531.82414 -531.82414 -136806.3 -27723.151 -73725.343 -308970.41 -531.82414 0 Loop time of 5.13371 on 1 procs for 410 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -531.636388011 -531.82414038 -531.82414038 Force two-norm initial, final = 4018.34 257.332 Force max component initial, final = 3461.6 242.89 Final line search alpha, max atom move = 3.84159e-10 9.33084e-08 Iterations, force evaluations = 410 7815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9202 | 3.9202 | 3.9202 | 0.0 | 76.36 Neigh | 0.41961 | 0.41961 | 0.41961 | 0.0 | 8.17 Comm | 0.22605 | 0.22605 | 0.22605 | 0.0 | 4.40 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.0037811 | 0.0037811 | 0.0037811 | 0.0 | 0.07 Other | | 0.5639 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 607 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 : 134431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134431 -530.6788 -530.6788 -106989.21 -14736.864 -61857.957 -244372.8 -530.6788 0 134500 -530.67883 -530.67883 9037.3676 5442.8449 9699.4384 11969.819 -530.67883 0 134600 -530.67884 -530.67884 -20994.208 -508.86516 -7848.107 -54625.651 -530.67884 0 134700 -530.67886 -530.67886 -5493.076 -17418.93 21859.977 -20920.274 -530.67886 0 134800 -530.67889 -530.67889 -22662.257 -6719.6346 -2830.5996 -58436.536 -530.67889 0 134900 -530.67891 -530.67891 -4197.6754 14243.14 -9682.0303 -17154.135 -530.67891 0 134942 -530.67891 -530.67891 -9064.1552 12219.697 -11484.312 -27927.851 -530.67891 0 Loop time of 6.95795 on 1 procs for 511 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.678797628 -530.678914258 -530.678914441 Force two-norm initial, final = 205.756 28.4298 Force max component initial, final = 192.104 21.9548 Final line search alpha, max atom move = 3.73253e-08 8.19472e-07 Iterations, force evaluations = 511 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4219 | 5.4219 | 5.4219 | 0.0 | 77.92 Neigh | 0.51379 | 0.51379 | 0.51379 | 0.0 | 7.38 Comm | 0.27784 | 0.27784 | 0.27784 | 0.0 | 3.99 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.00 Modify | 0.0050411 | 0.0050411 | 0.0050411 | 0.0 | 0.07 Other | | 0.7393 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 786 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 : 134942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134942 -529.83278 -529.83278 14233370 19419213 15194564 8086334.5 -529.83278 0 135000 -532.52173 -532.52173 639786.85 229806.34 210485.32 1479068.9 -532.52173 0 135100 -532.5501 -532.5501 -451749.8 -552165.47 -354665.23 -448418.71 -532.5501 0 135200 -532.55086 -532.55086 -14128.859 -9865.1021 -7022.5239 -25498.951 -532.55086 0 135300 -532.55089 -532.55089 48.84313 -1307.9388 -631.43046 2085.8987 -532.55089 0 135400 -532.55089 -532.55089 -947.4617 -647.70453 -417.77395 -1776.9066 -532.55089 0 135451 -532.5509 -532.5509 -6408.5759 5911.2108 2365.3281 -27502.267 -532.5509 0 Loop time of 6.77849 on 1 procs for 509 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.832780745 -532.550900079 -532.550900079 Force two-norm initial, final = 20748.5 22.9192 Force max component initial, final = 15265.9 21.6276 Final line search alpha, max atom move = 5.64418e-08 1.2207e-06 Iterations, force evaluations = 509 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3927 | 5.3927 | 5.3927 | 0.0 | 79.56 Neigh | 0.44451 | 0.44451 | 0.44451 | 0.0 | 6.56 Comm | 0.25352 | 0.25352 | 0.25352 | 0.0 | 3.74 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.0051451 | 0.0051451 | 0.0051451 | 0.0 | 0.08 Other | | 0.6826 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 754 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 : 135451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135451 -530.53721 -530.53721 -10051.422 546.11629 -1831.5343 -28868.849 -530.53721 0 135500 -530.53722 -530.53722 -12793.283 -3290.0829 -95.030396 -34994.736 -530.53722 0 135552 -530.53723 -530.53723 -13010.73 -2070.7284 -1529.0335 -35432.427 -530.53723 0 Loop time of 1.35455 on 1 procs for 101 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.537211439 -530.537226388 -530.537226388 Force two-norm initial, final = 23.3622 28.5691 Force max component initial, final = 22.701 27.8624 Final line search alpha, max atom move = 4.38114e-08 1.22069e-06 Iterations, force evaluations = 101 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0449 | 1.0449 | 1.0449 | 0.0 | 77.14 Neigh | 0.084717 | 0.084717 | 0.084717 | 0.0 | 6.25 Comm | 0.086464 | 0.086464 | 0.086464 | 0.0 | 6.38 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.08 Other | | 0.1373 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 154 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 : 135552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135552 -530.4164 -530.4164 -12746.399 -2194.2658 -1560.6416 -34484.291 -530.4164 0 135594 -530.41643 -530.41643 -11747.965 -6747.3791 3876.3554 -32372.872 -530.41643 0 Loop time of 0.613934 on 1 procs for 42 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.41640173 -530.416434689 -530.416434689 Force two-norm initial, final = 27.8518 26.6985 Force max component initial, final = 27.1168 25.4567 Final line search alpha, max atom move = 4.79521e-08 1.2207e-06 Iterations, force evaluations = 42 813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47221 | 0.47221 | 0.47221 | 0.0 | 76.92 Neigh | 0.070599 | 0.070599 | 0.070599 | 0.0 | 11.50 Comm | 0.023511 | 0.023511 | 0.023511 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.06 Other | | 0.04722 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 70 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 : 135594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135594 -530.92989 -530.92989 -3326204.7 -811954.77 -7228255.8 -1938403.7 -530.92989 0 135600 -531.0871 -531.0871 -1368868.5 -1434850.3 -2364955.9 -306799.32 -531.0871 0 135700 -531.14708 -531.14708 -3927.1114 -2179.9235 529.2404 -10130.651 -531.14708 0 135800 -531.14708 -531.14708 -4065.1973 -1703.2213 -1284.3432 -9208.0274 -531.14708 0 135900 -531.14708 -531.14708 -2702.7671 -2035.5453 1615.7916 -7688.5477 -531.14708 0 136000 -531.14709 -531.14709 19266.543 4919.4753 16418.383 36461.772 -531.14709 0 136056 -531.14709 -531.14709 -5969.5452 -5140.1276 4736.8465 -17505.355 -531.14709 0 Loop time of 7.69692 on 1 procs for 462 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.929887484 -531.147092507 -531.14709271 Force two-norm initial, final = 6003.33 15.1767 Force max component initial, final = 5684 13.7638 Final line search alpha, max atom move = 7.54157e-08 1.038e-06 Iterations, force evaluations = 462 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.141 | 6.141 | 6.141 | 0.0 | 79.79 Neigh | 0.65396 | 0.65396 | 0.65396 | 0.0 | 8.50 Comm | 0.17909 | 0.17909 | 0.17909 | 0.0 | 2.33 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.0052078 | 0.0052078 | 0.0052078 | 0.0 | 0.07 Other | | 0.7175 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 755 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136056 -530.12902 -530.12902 3190775.6 3283665.8 4514501.9 1774159.1 -530.12902 0 136100 -531.20186 -531.20186 -3985590.3 -1693653.5 -1064720.5 -9198397.1 -531.20186 0 136200 -531.22415 -531.22415 -135883.34 -54161.655 82290.901 -435779.28 -531.22415 0 136300 -531.23051 -531.23051 -381290.22 -213637.88 -606661.17 -323571.63 -531.23051 0 136400 -531.23245 -531.23245 -59422.112 -26619.037 1091.7748 -152739.07 -531.23245 0 136458 -531.23248 -531.23248 -12823.716 -7251.2832 -5871.0955 -25348.768 -531.23248 0 Loop time of 5.17902 on 1 procs for 402 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.129024263 -531.232479926 -531.232479926 Force two-norm initial, final = 4697.59 26.8042 Force max component initial, final = 3549.64 19.9349 Final line search alpha, max atom move = 6.12344e-08 1.2207e-06 Iterations, force evaluations = 402 7432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8115 | 3.8115 | 3.8115 | 0.0 | 73.59 Neigh | 0.54181 | 0.54181 | 0.54181 | 0.0 | 10.46 Comm | 0.23585 | 0.23585 | 0.23585 | 0.0 | 4.55 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.00 Modify | 0.003839 | 0.003839 | 0.003839 | 0.0 | 0.07 Other | | 0.586 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 631 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 : 136458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136458 -529.93748 -529.93748 -7440.7578 -2447.1444 1221.9055 -21097.035 -529.93748 0 136500 -529.93749 -529.93749 -1786.3306 -9752.1533 13271.911 -8878.7494 -529.93749 0 136523 -529.9375 -529.9375 -14164.938 -4332.412 -2165.8291 -35996.573 -529.9375 0 Loop time of 0.946029 on 1 procs for 65 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.937475581 -529.937496617 -529.937496617 Force two-norm initial, final = 17.3749 29.303 Force max component initial, final = 16.5907 28.3079 Final line search alpha, max atom move = 4.31222e-08 1.2207e-06 Iterations, force evaluations = 65 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78077 | 0.78077 | 0.78077 | 0.0 | 82.53 Neigh | 0.078023 | 0.078023 | 0.078023 | 0.0 | 8.25 Comm | 0.016719 | 0.016719 | 0.016719 | 0.0 | 1.77 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.07 Other | | 0.06985 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 76 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 : 136523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136523 -529.76291 -529.76291 -13851.065 -4841.1359 -2140.8367 -34571.221 -529.76291 0 136600 -529.76292 -529.76292 850.84158 3255.4732 1251.3416 -1954.2901 -529.76292 0 136700 -529.76305 -529.76305 -17206.366 -7836.7964 -1846.7073 -41935.594 -529.76305 0 136800 -529.76306 -529.76306 6454.143 3438.8277 5410.5223 10513.079 -529.76306 0 136900 -529.76307 -529.76307 -1849.5665 -965.469 3314.1168 -7897.3474 -529.76307 0 137000 -529.7631 -529.7631 -61295.478 8083.1617 -53403.809 -138565.79 -529.7631 0 137010 -529.76312 -529.76312 -13688.34 7932.2599 -15312.078 -33685.203 -529.76312 0 Loop time of 6.91508 on 1 procs for 487 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.762913843 -529.763114577 -529.763117686 Force two-norm initial, final = 28.2992 32.6429 Force max component initial, final = 27.187 26.4917 Final line search alpha, max atom move = 1.05805e-08 2.80296e-07 Iterations, force evaluations = 487 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.543 | 5.543 | 5.543 | 0.0 | 80.16 Neigh | 0.48133 | 0.48133 | 0.48133 | 0.0 | 6.96 Comm | 0.22378 | 0.22378 | 0.22378 | 0.0 | 3.24 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.021416 | 0.021416 | 0.021416 | 0.0 | 0.31 Other | | 0.6454 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 618 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 : 137010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137010 -529.5941 -529.5941 -13409.316 7442.7005 -15345.615 -32325.034 -529.5941 0 137100 -529.5941 -529.5941 -90.976265 -23.994264 2949.4168 -3198.3513 -529.5941 0 137170 -529.59419 -529.59419 -15431.26 -4792.3942 -4432.7181 -37068.667 -529.59419 0 Loop time of 2.37948 on 1 procs for 160 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.594098095 -529.594186778 -529.594186778 Force two-norm initial, final = 31.7462 30.5583 Force max component initial, final = 25.4218 29.153 Final line search alpha, max atom move = 4.18723e-08 1.2207e-06 Iterations, force evaluations = 160 3281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9392 | 1.9392 | 1.9392 | 0.0 | 81.50 Neigh | 0.1476 | 0.1476 | 0.1476 | 0.0 | 6.20 Comm | 0.082194 | 0.082194 | 0.082194 | 0.0 | 3.45 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.0016487 | 0.0016487 | 0.0016487 | 0.0 | 0.07 Other | | 0.2088 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 236 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 : 137170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137170 -529.44214 -529.44214 -15184.778 -5164.0561 -4537.637 -35852.641 -529.44214 0 137200 -529.44214 -529.44214 -1264.3603 794.14721 431.20821 -5018.4363 -529.44214 0 137260 -529.44214 -529.44214 -1209.8552 817.29771 450.84933 -4897.7126 -529.44214 0 Loop time of 0.971182 on 1 procs for 90 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.442140064 -529.442140258 -529.442140258 Force two-norm initial, final = 29.7274 5.4867 Force max component initial, final = 28.1966 3.85184 Final line search alpha, max atom move = 1.58428e-07 6.10238e-07 Iterations, force evaluations = 90 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75416 | 0.75416 | 0.75416 | 0.0 | 77.65 Neigh | 0.11925 | 0.11925 | 0.11925 | 0.0 | 12.28 Comm | 0.026149 | 0.026149 | 0.026149 | 0.0 | 2.69 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.09 Other | | 0.07074 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 180 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 : 137260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137260 -529.31777 -529.31777 -956.18402 676.59749 326.90878 -3872.0583 -529.31777 0 137275 -529.31778 -529.31778 -15597.616 -3879.1668 -6535.6846 -36377.997 -529.31778 0 Loop time of 0.223972 on 1 procs for 15 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.317770733 -529.317782621 -529.317782621 Force two-norm initial, final = 5.11317 30.1683 Force max component initial, final = 3.04521 28.6098 Final line search alpha, max atom move = 4.26673e-08 1.2207e-06 Iterations, force evaluations = 15 301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15305 | 0.15305 | 0.15305 | 0.0 | 68.33 Neigh | 0.0074592 | 0.0074592 | 0.0074592 | 0.0 | 3.33 Comm | 0.0039599 | 0.0039599 | 0.0039599 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.06 Other | | 0.05936 | | | 26.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 20 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 : 137275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137275 -529.22966 -529.22966 -15340.634 -3785.7601 -6638.5814 -35597.561 -529.22966 0 137300 -529.22967 -529.22967 -169.08714 820.40404 601.57786 -1929.2433 -529.22967 0 137400 -529.22968 -529.22968 -2638.5197 3925.7657 -4564.2398 -7277.0851 -529.22968 0 137500 -529.22978 -529.22978 -2289.2489 -534.18252 265.23141 -6598.7957 -529.22978 0 137600 -529.22979 -529.22979 -2314.6652 618.33038 -943.15328 -6619.1726 -529.22979 0 137696 -529.22982 -529.22982 -14542.14 -10670.839 907.28787 -33862.87 -529.22982 0 Loop time of 6.35636 on 1 procs for 421 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.229664664 -529.229822065 -529.229822065 Force two-norm initial, final = 29.6188 28.9426 Force max component initial, final = 27.996 26.6322 Final line search alpha, max atom move = 4.58356e-08 1.2207e-06 Iterations, force evaluations = 421 9093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1485 | 5.1485 | 5.1485 | 0.0 | 81.00 Neigh | 0.32563 | 0.32563 | 0.32563 | 0.0 | 5.12 Comm | 0.22603 | 0.22603 | 0.22603 | 0.0 | 3.56 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.0050483 | 0.0050483 | 0.0050483 | 0.0 | 0.08 Other | | 0.651 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 473 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 : 137696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137696 -529.18168 -529.18168 -14274.242 -10576.896 908.44311 -33154.272 -529.18168 0 137700 -529.18168 -529.18168 -16141.712 -6076.0148 -5206.1236 -37142.997 -529.18168 0 137800 -529.18195 -529.18195 -11896.962 5316.6162 -13782.2 -27225.301 -529.18195 0 137900 -529.18196 -529.18196 -14588.604 3591.7695 -13982.179 -33375.401 -529.18196 0 137976 -529.18209 -529.18209 -15146.591 -10046.747 -441.58131 -34951.444 -529.18209 0 Loop time of 3.32484 on 1 procs for 280 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.181683082 -529.182090122 -529.182090122 Force two-norm initial, final = 28.4266 29.6199 Force max component initial, final = 26.0749 27.4892 Final line search alpha, max atom move = 4.44066e-08 1.2207e-06 Iterations, force evaluations = 280 6066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6302 | 2.6302 | 2.6302 | 0.0 | 79.11 Neigh | 0.25483 | 0.25483 | 0.25483 | 0.0 | 7.66 Comm | 0.13932 | 0.13932 | 0.13932 | 0.0 | 4.19 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Modify | 0.0028274 | 0.0028274 | 0.0028274 | 0.0 | 0.09 Other | | 0.2976 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 533 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 : 137976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137976 -529.22609 -529.22609 280830.68 70094.434 163205.6 609192 -529.22609 0 138000 -529.23406 -529.23406 -1158820.3 -584460.02 -306480.08 -2585520.8 -529.23406 0 138100 -529.24732 -529.24732 35266.52 59809.179 -30089.691 76080.073 -529.24732 0 138200 -529.24755 -529.24755 -14890.422 -10996.727 623.04848 -34297.587 -529.24755 0 138300 -529.24758 -529.24758 -14676.341 1361.1544 -12582.715 -32807.463 -529.24758 0 138304 -529.24758 -529.24758 -14676.042 1361.2776 -12582.604 -32806.801 -529.24758 0 Loop time of 3.95667 on 1 procs for 328 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.226085456 -529.247579402 -529.247579402 Force two-norm initial, final = 529.347 29.7213 Force max component initial, final = 479.129 25.8031 Final line search alpha, max atom move = 4.73084e-08 1.2207e-06 Iterations, force evaluations = 328 6715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0566 | 3.0566 | 3.0566 | 0.0 | 77.25 Neigh | 0.31256 | 0.31256 | 0.31256 | 0.0 | 7.90 Comm | 0.10602 | 0.10602 | 0.10602 | 0.0 | 2.68 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.0032749 | 0.0032749 | 0.0032749 | 0.0 | 0.08 Other | | 0.4781 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 527 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 : 138304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138304 -529.19798 -529.19798 -423.48364 5288.1137 -4643.5442 -1915.0204 -529.19798 0 138400 -529.19799 -529.19799 -592.58679 3182.4717 -2426.8329 -2533.3991 -529.19799 0 138500 -529.19802 -529.19802 -1146.5506 69.489465 278.39751 -3787.5387 -529.19802 0 138571 -529.19889 -529.19889 -9670.1137 -12761.495 6491.7692 -22740.615 -529.19889 0 Loop time of 3.0427 on 1 procs for 267 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.197976127 -529.198887451 -529.198887451 Force two-norm initial, final = 10.8056 23.1312 Force max component initial, final = 4.15923 17.8874 Final line search alpha, max atom move = 6.82438e-08 1.2207e-06 Iterations, force evaluations = 267 5703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3289 | 2.3289 | 2.3289 | 0.0 | 76.54 Neigh | 0.24465 | 0.24465 | 0.24465 | 0.0 | 8.04 Comm | 0.13043 | 0.13043 | 0.13043 | 0.0 | 4.29 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.0032299 | 0.0032299 | 0.0032299 | 0.0 | 0.11 Other | | 0.3355 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 446 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 : 138571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138571 -529.26359 -529.26359 -16452.94 -15102.31 2913.1172 -37169.628 -529.26359 0 138600 -529.26359 -529.26359 -8487.5738 -11520.899 5579.3391 -19521.162 -529.26359 0 138700 -529.26364 -529.26364 -35008.974 -25434.968 -1385.7746 -78206.179 -529.26364 0 138776 -529.26364 -529.26364 -14569.032 -12805.145 1913.5064 -32815.457 -529.26364 0 Loop time of 2.11372 on 1 procs for 205 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.263588911 -529.263643769 -529.263643769 Force two-norm initial, final = 33.0509 28.6419 Force max component initial, final = 29.2371 25.8122 Final line search alpha, max atom move = 4.72916e-08 1.2207e-06 Iterations, force evaluations = 205 4104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.648 | 1.648 | 1.648 | 0.0 | 77.96 Neigh | 0.19587 | 0.19587 | 0.19587 | 0.0 | 9.27 Comm | 0.073452 | 0.073452 | 0.073452 | 0.0 | 3.48 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.0024273 | 0.0024273 | 0.0024273 | 0.0 | 0.11 Other | | 0.194 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 385 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 : 138776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138776 -525.37048 -525.37048 11240547 9586793.1 243718.65 23891129 -525.37048 0 138800 -526.11273 -526.11273 -146914.1 -185269.06 93987.248 -349460.48 -526.11273 0 138848 -526.11369 -526.11369 -35612.402 39432.161 -69534.843 -76734.524 -526.11369 0 Loop time of 0.582069 on 1 procs for 72 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.370481317 -526.113692741 -526.113692741 Force two-norm initial, final = 21277.9 93.0275 Force max component initial, final = 18792.5 60.3604 Final line search alpha, max atom move = 4.04471e-08 2.44141e-06 Iterations, force evaluations = 72 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44712 | 0.44712 | 0.44712 | 0.0 | 76.82 Neigh | 0.060525 | 0.060525 | 0.060525 | 0.0 | 10.40 Comm | 0.019383 | 0.019383 | 0.019383 | 0.0 | 3.33 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.12 Other | | 0.05432 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 116 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138848 -529.50534 -529.50534 -11206.602 61066.98 -69060.323 -25626.462 -529.50534 0 138900 -529.5054 -529.5054 7922.9746 7589.7484 203.25293 15975.922 -529.5054 0 139000 -529.50629 -529.50629 -50405.204 -54690.21 17447.433 -113972.84 -529.50629 0 139100 -529.50631 -529.50631 -15026.315 -9495.1504 -782.02779 -34801.768 -529.50631 0 139200 -529.50634 -529.50634 -15440.686 -8581.7388 -2056.3103 -35684.008 -529.50634 0 139300 -529.50634 -529.50634 3342.5011 159.76353 3929.2032 5938.5364 -529.50634 0 139340 -529.50635 -529.50635 -18877.05 -3796.3629 -9716.4588 -43118.329 -529.50635 0 Loop time of 4.79436 on 1 procs for 492 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.505340121 -529.506347028 -529.506347139 Force two-norm initial, final = 80.2508 36.036 Force max component initial, final = 54.3242 33.9207 Final line search alpha, max atom move = 2.9903e-08 1.01433e-06 Iterations, force evaluations = 492 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7447 | 3.7447 | 3.7447 | 0.0 | 78.11 Neigh | 0.30121 | 0.30121 | 0.30121 | 0.0 | 6.28 Comm | 0.16718 | 0.16718 | 0.16718 | 0.0 | 3.49 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.0049176 | 0.0049176 | 0.0049176 | 0.0 | 0.10 Other | | 0.5763 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 676 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 : 139340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139340 -529.69835 -529.69835 -699531.44 -1295854.5 -389058 -413681.82 -529.69835 0 139400 -529.74198 -529.74198 -226075.17 -125969.42 -119186.48 -433069.62 -529.74198 0 139500 -529.74225 -529.74225 -2291.8906 -42.148228 392.33086 -7225.8545 -529.74225 0 139506 -529.74225 -529.74225 -2197.5745 -1.4851155 425.86929 -7017.1077 -529.74225 0 Loop time of 1.3738 on 1 procs for 166 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.698350747 -529.742245379 -529.742245379 Force two-norm initial, final = 1131.49 6.4851 Force max component initial, final = 1019.42 5.51935 Final line search alpha, max atom move = 1.10567e-07 6.1026e-07 Iterations, force evaluations = 166 3250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1452 | 1.1452 | 1.1452 | 0.0 | 83.36 Neigh | 0.059838 | 0.059838 | 0.059838 | 0.0 | 4.36 Comm | 0.041076 | 0.041076 | 0.041076 | 0.0 | 2.99 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.00 Modify | 0.0016396 | 0.0016396 | 0.0016396 | 0.0 | 0.12 Other | | 0.126 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 162 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 : 139506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139506 -529.84001 -529.84001 -2041.1048 1323.6304 635.67667 -8082.6214 -529.84001 0 139600 -529.84011 -529.84011 -35978.048 -24087.576 -397.24228 -83449.325 -529.84011 0 139700 -529.84025 -529.84025 -14416.667 -6831.3718 -1034.2079 -35384.421 -529.84025 0 139775 -529.84026 -529.84026 -14957.615 50.457612 -8586.523 -36336.779 -529.84026 0 Loop time of 3.16004 on 1 procs for 269 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.8400128 -529.840264272 -529.840264272 Force two-norm initial, final = 7.18922 30.6608 Force max component initial, final = 6.35759 28.5837 Final line search alpha, max atom move = 4.27063e-08 1.2207e-06 Iterations, force evaluations = 269 5446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5226 | 2.5226 | 2.5226 | 0.0 | 79.83 Neigh | 0.30434 | 0.30434 | 0.30434 | 0.0 | 9.63 Comm | 0.068357 | 0.068357 | 0.068357 | 0.0 | 2.16 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.0025969 | 0.0025969 | 0.0025969 | 0.0 | 0.08 Other | | 0.2621 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 368 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 : 139775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139775 -530.01658 -530.01658 -15307.359 522.59155 -8645.2775 -37799.39 -530.01658 0 139800 -530.01658 -530.01658 -575.71613 2363.9387 1179.0017 -5270.0889 -530.01658 0 139900 -530.01659 -530.01659 -14725.623 -5604.1022 -1919.7104 -36653.057 -530.01659 0 139983 -530.01661 -530.01661 -14812.133 -3769.6407 -3892.7006 -36774.059 -530.01661 0 Loop time of 2.91741 on 1 procs for 208 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.016576912 -530.016605314 -530.016605314 Force two-norm initial, final = 31.7259 30.049 Force max component initial, final = 29.734 28.9277 Final line search alpha, max atom move = 4.21984e-08 1.2207e-06 Iterations, force evaluations = 208 4257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2936 | 2.2936 | 2.2936 | 0.0 | 78.62 Neigh | 0.24024 | 0.24024 | 0.24024 | 0.0 | 8.23 Comm | 0.11044 | 0.11044 | 0.11044 | 0.0 | 3.79 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.002234 | 0.002234 | 0.002234 | 0.0 | 0.08 Other | | 0.2708 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 296 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 : 139983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139983 -531.05335 -531.05335 -1170183.4 -303438.09 -2524680.4 -682431.58 -531.05335 0 140000 -531.07352 -531.07352 -23176.97 -58900.871 -39865.904 29235.866 -531.07352 0 140100 -531.07364 -531.07364 2459.2076 1356.7019 1005.6035 5015.3175 -531.07364 0 140158 -531.07364 -531.07364 -728.202 -248.63485 -627.39744 -1308.5737 -531.07364 0 Loop time of 2.58022 on 1 procs for 175 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.053345603 -531.07363784 -531.07363784 Force two-norm initial, final = 2098.8 1.78172 Force max component initial, final = 1986 1.02933 Final line search alpha, max atom move = 2.96478e-07 3.05173e-07 Iterations, force evaluations = 175 3777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9577 | 1.9577 | 1.9577 | 0.0 | 75.87 Neigh | 0.19124 | 0.19124 | 0.19124 | 0.0 | 7.41 Comm | 0.078713 | 0.078713 | 0.078713 | 0.0 | 3.05 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.0019982 | 0.0019982 | 0.0019982 | 0.0 | 0.08 Other | | 0.3505 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 213 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 : 140158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140158 -530.35775 -530.35775 1742.7736 724.63228 5782.5963 -1278.9078 -530.35775 0 140200 -530.3578 -530.3578 -53027.884 23760.331 -62556.36 -120287.62 -530.3578 0 140300 -530.35787 -530.35787 -50429.279 28353.777 -66411.26 -113230.36 -530.35787 0 140318 -530.35791 -530.35791 -10935.756 -11901.255 6498.6867 -27404.699 -530.35791 0 Loop time of 1.33722 on 1 procs for 160 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.357746127 -530.357906865 -530.357906865 Force two-norm initial, final = 4.86199 24.894 Force max component initial, final = 4.54864 21.5582 Final line search alpha, max atom move = 5.66236e-08 1.2207e-06 Iterations, force evaluations = 160 3184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0691 | 1.0691 | 1.0691 | 0.0 | 79.95 Neigh | 0.084809 | 0.084809 | 0.084809 | 0.0 | 6.34 Comm | 0.058815 | 0.058815 | 0.058815 | 0.0 | 4.40 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.0016592 | 0.0016592 | 0.0016592 | 0.0 | 0.12 Other | | 0.1228 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 226 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 : 140318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140318 -530.50686 -530.50686 -10290.508 -11570.703 9068.1804 -28369.002 -530.50686 0 140344 -530.50686 -530.50686 -13752.651 1014.0764 -6596.3138 -35675.714 -530.50686 0 Loop time of 0.387357 on 1 procs for 26 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.506855654 -530.506856862 -530.506856862 Force two-norm initial, final = 25.9353 29.6939 Force max component initial, final = 22.3165 28.0644 Final line search alpha, max atom move = 4.34965e-08 1.2207e-06 Iterations, force evaluations = 26 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28607 | 0.28607 | 0.28607 | 0.0 | 73.85 Neigh | 0.047382 | 0.047382 | 0.047382 | 0.0 | 12.23 Comm | 0.019142 | 0.019142 | 0.019142 | 0.0 | 4.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.06 Other | | 0.03451 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 46 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 : 140344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140344 -530.62909 -530.62909 -14212.481 1011.8131 -6535.3307 -37113.924 -530.62909 0 140400 -530.6291 -530.6291 -13121.041 -4722.3574 235.27341 -34876.038 -530.6291 0 140500 -530.62911 -530.62911 -11114.368 -8090.9774 5283.1942 -30535.321 -530.62911 0 140600 -530.62912 -530.62912 -13525.185 -3235.1366 -1640.7807 -35699.638 -530.62912 0 140700 -530.62913 -530.62913 -13634.788 -2330.8386 -2666.3078 -35907.216 -530.62913 0 140800 -530.62914 -530.62914 -13925.262 -4363.441 -822.0012 -36590.343 -530.62914 0 140835 -530.62914 -530.62914 6024.683 3829.1979 6657.1435 7587.7076 -530.62914 0 Loop time of 6.30136 on 1 procs for 491 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.62909081 -530.629142564 -530.629142625 Force two-norm initial, final = 30.7573 8.74472 Force max component initial, final = 29.1958 5.96899 Final line search alpha, max atom move = 5.76143e-07 3.43899e-06 Iterations, force evaluations = 491 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8469 | 4.8469 | 4.8469 | 0.0 | 76.92 Neigh | 0.50871 | 0.50871 | 0.50871 | 0.0 | 8.07 Comm | 0.27731 | 0.27731 | 0.27731 | 0.0 | 4.40 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.026314 | 0.026314 | 0.026314 | 0.0 | 0.42 Other | | 0.6419 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 770 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140835 -526.97598 -526.97598 8244782.2 6651354.3 181303.69 17901689 -526.97598 0 140900 -528.49979 -528.49979 -187184.89 92712.754 -228479.99 -425787.43 -528.49979 0 141000 -528.50285 -528.50285 45673.551 10818.833 28498.835 97702.986 -528.50285 0 141100 -528.50641 -528.50641 -25059.935 41514.836 -57508.058 -59186.582 -528.50641 0 141200 -528.51344 -528.51344 -35341.223 -34395.352 9615.8338 -81244.15 -528.51344 0 141300 -528.51356 -528.51356 -33607.72 -32345.961 9053.7812 -77530.982 -528.51356 0 141371 -528.51414 -528.51414 -35211.108 -34956.77 10510.875 -81187.428 -528.51414 0 Loop time of 3.42458 on 1 procs for 536 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.975975582 -528.514141318 -528.514141318 Force two-norm initial, final = 15599 78.2739 Force max component initial, final = 14082.6 63.8716 Final line search alpha, max atom move = 3.82236e-08 2.4414e-06 Iterations, force evaluations = 536 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6803 | 2.6803 | 2.6803 | 0.0 | 78.27 Neigh | 0.26821 | 0.26821 | 0.26821 | 0.0 | 7.83 Comm | 0.1295 | 0.1295 | 0.1295 | 0.0 | 3.78 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.0045712 | 0.0045712 | 0.0045712 | 0.0 | 0.13 Other | | 0.3419 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 760 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 : 141371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141371 -530.76739 -530.76739 25810.155 14435.534 11950.985 51043.946 -530.76739 0 141400 -530.76739 -530.76739 -11553.719 -6570.5849 3660.1582 -31750.731 -530.76739 0 141445 -530.76739 -530.76739 -9636.8946 -8047.5333 6667.7623 -27530.913 -530.76739 0 Loop time of 0.483726 on 1 procs for 74 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.76738517 -530.767389906 -530.767389906 Force two-norm initial, final = 43.949 23.8123 Force max component initial, final = 40.1579 21.6595 Final line search alpha, max atom move = 5.63588e-08 1.2207e-06 Iterations, force evaluations = 74 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37583 | 0.37583 | 0.37583 | 0.0 | 77.70 Neigh | 0.038592 | 0.038592 | 0.038592 | 0.0 | 7.98 Comm | 0.017112 | 0.017112 | 0.017112 | 0.0 | 3.54 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.12 Other | | 0.0516 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 120 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 : 141445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141445 -530.7795 -530.7795 -9802.9506 -8369.6664 6832.1824 -27871.368 -530.7795 0 141500 -530.7795 -530.7795 -10781.46 7987.3009 -10766.338 -29565.343 -530.7795 0 141600 -530.77951 -530.77951 -12996.496 -4553.8763 343.86524 -34779.476 -530.77951 0 141700 -530.77953 -530.77953 -39058.959 -8875.3234 -16005.885 -92295.67 -530.77953 0 141800 -530.77955 -530.77955 -13359.067 -3110.2681 -1463.6712 -35503.261 -530.77955 0 141900 -530.77955 -530.77955 -1444.9088 2697.7238 2058.2462 -9090.6965 -530.77955 0 141916 -530.77955 -530.77955 -25155.14 -7430.049 -6433.4966 -61601.874 -530.77955 0 Loop time of 3.18389 on 1 procs for 471 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -530.779496738 -530.779552733 -530.779552733 Force two-norm initial, final = 24.1538 49.9785 Force max component initial, final = 21.9273 48.465 Final line search alpha, max atom move = 9.84626e-09 4.77199e-07 Iterations, force evaluations = 471 9442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.607 | 2.607 | 2.607 | 0.0 | 81.88 Neigh | 0.12487 | 0.12487 | 0.12487 | 0.0 | 3.92 Comm | 0.11051 | 0.11051 | 0.11051 | 0.0 | 3.47 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.0046499 | 0.0046499 | 0.0046499 | 0.0 | 0.15 Other | | 0.3367 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 356 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 : 141916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141916 -530.08275 -530.08275 12729904 3795876.3 7031216.9 27362619 -530.08275 0 142000 -531.63503 -531.63503 -3362.3464 -7576.4325 11246.882 -13757.489 -531.63503 0 142043 -531.63504 -531.63504 -13043.212 -3758.3381 -1226.8766 -34144.421 -531.63504 0 Loop time of 0.804792 on 1 procs for 127 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.082745793 -531.635037729 -531.635037729 Force two-norm initial, final = 23631.1 27.4295 Force max component initial, final = 21527.4 26.8644 Final line search alpha, max atom move = 4.54394e-08 1.2207e-06 Iterations, force evaluations = 127 2409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62973 | 0.62973 | 0.62973 | 0.0 | 78.25 Neigh | 0.06422 | 0.06422 | 0.06422 | 0.0 | 7.98 Comm | 0.02936 | 0.02936 | 0.02936 | 0.0 | 3.65 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.13 Other | | 0.08038 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 186 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142043 -530.70924 -530.70924 -10300.301 -3390.4 470.07368 -27980.577 -530.70924 0 142100 -530.70925 -530.70925 4132.1113 5044.2419 3331.0776 4021.0144 -530.70925 0 142200 -530.70927 -530.70927 -1131.8614 6602.5517 -2487.9922 -7510.1435 -530.70927 0 142300 -530.70928 -530.70928 -1440.847 -53.192166 4099.2939 -8368.6428 -530.70928 0 142318 -530.70928 -530.70928 -9485.4196 -9393.159 7284.5014 -26347.601 -530.70928 0 Loop time of 2.14551 on 1 procs for 275 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.709244899 -530.709277665 -530.709277665 Force two-norm initial, final = 22.6502 23.5304 Force max component initial, final = 22.0152 20.7306 Final line search alpha, max atom move = 5.88841e-08 1.2207e-06 Iterations, force evaluations = 275 5394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7055 | 1.7055 | 1.7055 | 0.0 | 79.49 Neigh | 0.14309 | 0.14309 | 0.14309 | 0.0 | 6.67 Comm | 0.083024 | 0.083024 | 0.083024 | 0.0 | 3.87 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Modify | 0.0024929 | 0.0024929 | 0.0024929 | 0.0 | 0.12 Other | | 0.2113 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 386 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 : 142318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142318 -530.63909 -530.63909 -10800.725 -10171.649 6660.0532 -28890.579 -530.63909 0 142400 -530.6391 -530.6391 -1002.4926 1286.9712 2668.6263 -6963.0753 -530.6391 0 142500 -530.63911 -530.63911 -13164.614 -3255.4299 -2368.8079 -33869.606 -530.63911 0 142600 -530.63914 -530.63914 -14316.135 -1072.1194 -5567.5395 -36308.747 -530.63914 0 142700 -530.63916 -530.63916 -14034.493 -5749.3476 -550.18659 -35803.944 -530.63916 0 142800 -530.63923 -530.63923 -12888.469 -4986.7262 -509.31587 -33169.366 -530.63923 0 142811 -530.63923 -530.63923 -14413.165 -1840.5908 -4959.3636 -36439.54 -530.63923 0 Loop time of 5.12546 on 1 procs for 493 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.639086921 -530.639229852 -530.639229852 Force two-norm initial, final = 25.3765 29.6929 Force max component initial, final = 22.7314 28.6725 Final line search alpha, max atom move = 4.2574e-08 1.2207e-06 Iterations, force evaluations = 493 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1343 | 4.1343 | 4.1343 | 0.0 | 80.66 Neigh | 0.30156 | 0.30156 | 0.30156 | 0.0 | 5.88 Comm | 0.20203 | 0.20203 | 0.20203 | 0.0 | 3.94 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.0047443 | 0.0047443 | 0.0047443 | 0.0 | 0.09 Other | | 0.4828 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 686 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 : 142811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142811 -530.56938 -530.56938 -14021.518 -1676.8305 -4857.416 -35530.309 -530.56938 0 142900 -530.56939 -530.56939 -10845.879 -1987.0767 -2021.3551 -28529.205 -530.56939 0 143000 -530.56942 -530.56942 -13743.797 -3692.8226 -2613.568 -34925 -530.56942 0 143057 -530.56954 -530.56954 -14570.466 -1726.9406 -5446.1596 -36538.296 -530.56954 0 Loop time of 1.98672 on 1 procs for 246 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.569379404 -530.569541264 -530.569541264 Force two-norm initial, final = 28.9842 29.8734 Force max component initial, final = 27.9568 28.7518 Final line search alpha, max atom move = 4.24566e-08 1.2207e-06 Iterations, force evaluations = 246 4973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5135 | 1.5135 | 1.5135 | 0.0 | 76.18 Neigh | 0.18098 | 0.18098 | 0.18098 | 0.0 | 9.11 Comm | 0.098797 | 0.098797 | 0.098797 | 0.0 | 4.97 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.0022531 | 0.0022531 | 0.0022531 | 0.0 | 0.11 Other | | 0.1912 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 342 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 : 143057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143057 -530.47594 -530.47594 -14253.234 -1963.962 -5224.6378 -35571.101 -530.47594 0 143100 -530.47594 -530.47594 -10758.668 -2636.3587 -1741.4153 -27898.23 -530.47594 0 143200 -530.47734 -530.47734 -3202.272 -1872.3007 836.71566 -8571.2311 -530.47734 0 143253 -530.47734 -530.47734 -3224.8938 -1227.0973 154.92211 -8602.5063 -530.47734 0 Loop time of 2.8737 on 1 procs for 196 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.475936005 -530.477336977 -530.477336977 Force two-norm initial, final = 29.1257 7.03046 Force max component initial, final = 27.9904 6.77487 Final line search alpha, max atom move = 9.0052e-08 6.10091e-07 Iterations, force evaluations = 196 3996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2393 | 2.2393 | 2.2393 | 0.0 | 77.93 Neigh | 0.19338 | 0.19338 | 0.19338 | 0.0 | 6.73 Comm | 0.089211 | 0.089211 | 0.089211 | 0.0 | 3.10 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.0020311 | 0.0020311 | 0.0020311 | 0.0 | 0.07 Other | | 0.3497 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 266 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 : 143253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143253 -530.38206 -530.38206 -2836.8362 -1365.2987 391.21906 -7536.429 -530.38206 0 143300 -530.38206 -530.38206 -285.84495 -291.61884 1331.1633 -1897.0793 -530.38206 0 143400 -530.38206 -530.38206 -3394.6734 -1308.9172 -106.30199 -8768.801 -530.38206 0 143500 -530.38218 -530.38218 -3728.7054 -1474.3518 -477.42694 -9234.3375 -530.38218 0 143600 -530.3822 -530.3822 607.76194 31445.58 -30929.636 1307.3421 -530.3822 0 143700 -530.38271 -530.38271 -6778.7336 -2846.7898 -2884.2832 -14605.128 -530.38271 0 143720 -530.38271 -530.38271 -1022.1145 -586.41267 -611.46778 -1868.463 -530.38271 0 Loop time of 4.81129 on 1 procs for 467 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.382060503 -530.382708587 -530.382708587 Force two-norm initial, final = 6.2604 1.94845 Force max component initial, final = 5.93448 1.47207 Final line search alpha, max atom move = 2.06814e-07 3.04443e-07 Iterations, force evaluations = 467 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7338 | 3.7338 | 3.7338 | 0.0 | 77.61 Neigh | 0.37092 | 0.37092 | 0.37092 | 0.0 | 7.71 Comm | 0.16785 | 0.16785 | 0.16785 | 0.0 | 3.49 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.0048914 | 0.0048914 | 0.0048914 | 0.0 | 0.10 Other | | 0.5337 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 673 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 : 143720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143720 -530.29215 -530.29215 -676.73498 -774.62821 -417.03227 -838.54445 -530.29215 0 143800 -530.29215 -530.29215 -975.6344 -1908.0777 519.79311 -1538.6186 -530.29215 0 143900 -530.29215 -530.29215 -2608.4016 -4114.6058 1486.0648 -5196.6639 -530.29215 0 144000 -530.29215 -530.29215 -1063.3455 -655.21902 -835.39591 -1699.4217 -530.29215 0 144100 -530.29216 -530.29216 149.30828 -500.3192 -25.054123 973.29815 -530.29216 0 144157 -530.29216 -530.29216 -1065.6825 -629.72064 -860.65778 -1706.669 -530.29216 0 Loop time of 4.01462 on 1 procs for 437 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.292150857 -530.292156725 -530.292156725 Force two-norm initial, final = 1.53685 2.03074 Force max component initial, final = 0.660607 1.34451 Final line search alpha, max atom move = 2.22474e-07 2.9912e-07 Iterations, force evaluations = 437 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1081 | 3.1081 | 3.1081 | 0.0 | 77.42 Neigh | 0.36464 | 0.36464 | 0.36464 | 0.0 | 9.08 Comm | 0.14244 | 0.14244 | 0.14244 | 0.0 | 3.55 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.0051081 | 0.0051081 | 0.0051081 | 0.0 | 0.13 Other | | 0.3942 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 839 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144157 -523.02954 -523.02954 15059561 31181607 5569665.8 8427409.1 -523.02954 0 144200 -531.08312 -531.08312 103474.6 504111.57 372261.18 -565948.95 -531.08312 0 144300 -531.09305 -531.09305 -20472.632 -2322.5475 -15245.279 -43850.068 -531.09305 0 144400 -531.09308 -531.09308 -49487.735 -22205.212 -17183.829 -109074.16 -531.09308 0 144493 -532.13746 -532.13746 -14449.024 -3286.1742 -4254.3624 -35806.536 -532.13746 0 Loop time of 2.37373 on 1 procs for 336 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 = -523.029539436 -532.137460732 -532.137460732 Force two-norm initial, final = 26192.5 29.9832 Force max component initial, final = 24564.9 28.2542 Final line search alpha, max atom move = 4.32044e-08 1.2207e-06 Iterations, force evaluations = 336 6397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8605 | 1.8605 | 1.8605 | 0.0 | 78.38 Neigh | 0.16644 | 0.16644 | 0.16644 | 0.0 | 7.01 Comm | 0.084795 | 0.084795 | 0.084795 | 0.0 | 3.57 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.00 Modify | 0.0031481 | 0.0031481 | 0.0031481 | 0.0 | 0.13 Other | | 0.2588 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 436 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 : 144493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144493 -530.14952 -530.14952 -19959.362 -15636.451 -6137.8624 -38103.771 -530.14952 0 144500 -530.14952 -530.14952 -19504.775 -8248.8866 -13025.761 -37239.677 -530.14952 0 144600 -530.14956 -530.14956 -5901.0413 -2260.1563 -8361.7221 -7081.2456 -530.14956 0 144700 -530.1496 -530.1496 -23169.933 -10588.4 -13569.142 -45352.258 -530.1496 0 144800 -530.14978 -530.14978 -19028.973 -13297.232 -7311.0422 -36478.644 -530.14978 0 144900 -530.1498 -530.1498 -6276.8874 -4486.8335 -6149.4326 -8194.3962 -530.1498 0 144971 -530.14984 -530.14984 -5811.5386 -6860.4081 -3305.9683 -7268.2394 -530.14984 0 Loop time of 3.80222 on 1 procs for 478 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.149515012 -530.149838614 -530.149838615 Force two-norm initial, final = 33.9859 8.58608 Force max component initial, final = 30.061 5.73356 Final line search alpha, max atom move = 1.01865e-07 5.84051e-07 Iterations, force evaluations = 478 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0758 | 3.0758 | 3.0758 | 0.0 | 80.89 Neigh | 0.15679 | 0.15679 | 0.15679 | 0.0 | 4.12 Comm | 0.17167 | 0.17167 | 0.17167 | 0.0 | 4.51 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.0050581 | 0.0050581 | 0.0050581 | 0.0 | 0.13 Other | | 0.3928 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 401 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 : 144971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144971 -530.10894 -530.10894 -5579.2775 -6893.6164 -3210.435 -6633.7811 -530.10894 0 145000 -530.10895 -530.10895 -1941.8152 -2906.6977 -4392.6948 1473.9468 -530.10895 0 145100 -530.10902 -530.10902 -17368.939 -20246.432 1165.8617 -33026.246 -530.10902 0 145200 -530.10904 -530.10904 -26637.959 -11331.228 -15392.999 -53189.651 -530.10904 0 145300 -530.10906 -530.10906 -20422.445 -13777.687 -7891.2848 -39598.363 -530.10906 0 145400 -530.10909 -530.10909 -16537.823 -17908.073 -515.65256 -31189.743 -530.10909 0 145453 -530.10918 -530.10918 -15802.695 -24891.769 7336.5926 -29852.91 -530.10918 0 Loop time of 3.64388 on 1 procs for 482 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.108942389 -530.109176377 -530.10917921 Force two-norm initial, final = 8.27165 33.1966 Force max component initial, final = 5.43813 23.5483 Final line search alpha, max atom move = 1.1329e-08 2.66779e-07 Iterations, force evaluations = 482 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9408 | 2.9408 | 2.9408 | 0.0 | 80.71 Neigh | 0.18962 | 0.18962 | 0.18962 | 0.0 | 5.20 Comm | 0.12995 | 0.12995 | 0.12995 | 0.0 | 3.57 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.0051644 | 0.0051644 | 0.0051644 | 0.0 | 0.14 Other | | 0.3782 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 495 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 : 145453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145453 -530.02105 -530.02105 -1234647.4 -2901456.6 -89038.147 -713447.64 -530.02105 0 145500 -530.16247 -530.16247 -44228.608 -244627.4 49553.777 62387.794 -530.16247 0 145600 -530.16392 -530.16392 -18107.291 -12271.333 -7209.0108 -34841.531 -530.16392 0 145681 -530.16394 -530.16394 -15229.87 -9702.3886 -1775.832 -34211.388 -530.16394 0 Loop time of 1.60737 on 1 procs for 228 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.021047806 -530.163943595 -530.163943595 Force two-norm initial, final = 2386.69 29.3978 Force max component initial, final = 2288.73 26.9798 Final line search alpha, max atom move = 4.52451e-08 1.2207e-06 Iterations, force evaluations = 228 4399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2853 | 1.2853 | 1.2853 | 0.0 | 79.97 Neigh | 0.09226 | 0.09226 | 0.09226 | 0.0 | 5.74 Comm | 0.057911 | 0.057911 | 0.057911 | 0.0 | 3.60 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.0022945 | 0.0022945 | 0.0022945 | 0.0 | 0.14 Other | | 0.1695 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 229 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 : 145681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145681 -530.08791 -530.08791 -18322.828 -17184.782 -2025.2328 -35758.47 -530.08791 0 145700 -530.08791 -530.08791 -19318.274 -11535.127 -8515.7962 -37903.899 -530.08791 0 145756 -530.08792 -530.08792 -5881.8064 8006.3539 -17851.726 -7800.0469 -530.08792 0 Loop time of 0.582733 on 1 procs for 75 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -530.087910341 -530.08791928 -530.08791928 Force two-norm initial, final = 31.8526 19.9223 Force max component initial, final = 28.201 14.0788 Final line search alpha, max atom move = 1.71148e-08 2.40956e-07 Iterations, force evaluations = 75 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47198 | 0.47198 | 0.47198 | 0.0 | 80.99 Neigh | 0.028546 | 0.028546 | 0.028546 | 0.0 | 4.90 Comm | 0.020572 | 0.020572 | 0.020572 | 0.0 | 3.53 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.14 Other | | 0.06078 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 72 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 : 145756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145756 -530.10701 -530.10701 -5885.0377 8144.7394 -17912.237 -7887.6153 -530.10701 0 145800 -530.10702 -530.10702 9304.6989 12669.414 -10405.989 25650.672 -530.10702 0 145900 -530.10706 -530.10706 -23222.783 -28701.032 6155.4024 -47122.719 -530.10706 0 146000 -530.10708 -530.10708 -19103.725 -5893.6175 -13980.477 -37437.08 -530.10708 0 146100 -530.10711 -530.10711 -15173.069 -8873.0388 -7741.7996 -28904.369 -530.10711 0 146200 -530.10714 -530.10714 -16559.657 -11599.43 -6014.4611 -32065.078 -530.10714 0 146233 -530.10715 -530.10715 4477.4622 2196.3168 -3375.4551 14611.525 -530.10715 0 Loop time of 4.26395 on 1 procs for 477 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.107005996 -530.107148041 -530.107148116 Force two-norm initial, final = 20.0084 12.1528 Force max component initial, final = 14.1265 11.5229 Final line search alpha, max atom move = 2.34192e-07 2.69856e-06 Iterations, force evaluations = 477 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5138 | 3.5138 | 3.5138 | 0.0 | 82.41 Neigh | 0.1847 | 0.1847 | 0.1847 | 0.0 | 4.33 Comm | 0.13676 | 0.13676 | 0.13676 | 0.0 | 3.21 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.0050852 | 0.0050852 | 0.0050852 | 0.0 | 0.12 Other | | 0.4235 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 422 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 : 146233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146233 -530.14699 -530.14699 4296.1432 2156.5542 -3495.6453 14227.521 -530.14699 0 146300 -530.147 -530.147 -6184.463 -1180.9922 -8435.607 -8936.7899 -530.147 0 146400 -530.14701 -530.14701 -24008.957 -13758.989 -9740.5314 -48527.351 -530.14701 0 146500 -530.14702 -530.14702 -1893.0488 -3731.4857 -2357.8251 410.16449 -530.14702 0 146600 -530.14705 -530.14705 -2454.4411 5059.6393 -11806.871 -616.09193 -530.14705 0 146700 -530.14707 -530.14707 -10191.598 950.81764 -13747.277 -17778.336 -530.14707 0 146708 -530.14707 -530.14707 5081.2552 -2044.4814 1538.736 15749.511 -530.14707 0 Loop time of 4.01679 on 1 procs for 475 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.146988466 -530.147073747 -530.14707411 Force two-norm initial, final = 11.8702 13.0169 Force max component initial, final = 11.2201 12.42 Final line search alpha, max atom move = 1.32345e-06 1.64373e-05 Iterations, force evaluations = 475 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2502 | 3.2502 | 3.2502 | 0.0 | 80.92 Neigh | 0.20585 | 0.20585 | 0.20585 | 0.0 | 5.12 Comm | 0.13222 | 0.13222 | 0.13222 | 0.0 | 3.29 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.00 Modify | 0.0052595 | 0.0052595 | 0.0052595 | 0.0 | 0.13 Other | | 0.4231 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 495 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 : 146708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146708 -530.20739 -530.20739 4851.5794 -2032.3749 1382.325 15204.788 -530.20739 0 146800 -530.20764 -530.20764 -5053.8624 12182.405 -20851.952 -6492.0397 -530.20764 0 146900 -530.20769 -530.20769 -53199.734 -24012.096 -22078.01 -113509.1 -530.20769 0 147000 -530.20772 -530.20772 -29775.464 -17250.702 -10274.005 -61801.683 -530.20772 0 147100 -530.20774 -530.20774 -18517.673 -9982.9931 -8722.3449 -36847.682 -530.20774 0 147182 -530.20774 -530.20774 -1970.0255 -2857.4183 -2816.1433 -236.51482 -530.20774 0 Loop time of 3.93097 on 1 procs for 474 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.207388585 -530.207742663 -530.20774268 Force two-norm initial, final = 12.5812 3.44624 Force max component initial, final = 11.9905 2.25328 Final line search alpha, max atom move = 4.6613e-08 1.05032e-07 Iterations, force evaluations = 474 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.173 | 3.173 | 3.173 | 0.0 | 80.72 Neigh | 0.20013 | 0.20013 | 0.20013 | 0.0 | 5.09 Comm | 0.13041 | 0.13041 | 0.13041 | 0.0 | 3.32 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.0051556 | 0.0051556 | 0.0051556 | 0.0 | 0.13 Other | | 0.4222 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 465 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 : 147182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147182 -528.53386 -528.53386 -34486117 -20113453 -8438281.6 -74906618 -528.53386 0 147200 -532.37772 -532.37772 4251.921 283154.83 -286590.64 16191.571 -532.37772 0 147300 -532.38031 -532.38031 -15241.866 -20637.054 4412.0121 -29500.556 -532.38031 0 147400 -532.38033 -532.38033 -14965.507 -10747.608 -5169.3123 -28979.601 -532.38033 0 147500 -532.38034 -532.38034 -11553.268 -20594.979 7378.4484 -21443.273 -532.38034 0 147600 -532.38034 -532.38034 -2162.0738 -3721.0937 -2029.4343 -735.69323 -532.38034 0 147661 -532.38035 -532.38035 -2149.8107 -1959.1874 -3765.5474 -724.69749 -532.38035 0 Loop time of 3.70842 on 1 procs for 479 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.533857724 -532.380352732 -532.380352751 Force two-norm initial, final = 63202.7 3.65955 Force max component initial, final = 59065.3 2.969 Final line search alpha, max atom move = 3.98673e-08 1.18366e-07 Iterations, force evaluations = 479 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9757 | 2.9757 | 2.9757 | 0.0 | 80.24 Neigh | 0.21216 | 0.21216 | 0.21216 | 0.0 | 5.72 Comm | 0.1304 | 0.1304 | 0.1304 | 0.0 | 3.52 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.005249 | 0.005249 | 0.005249 | 0.0 | 0.14 Other | | 0.3848 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 536 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 : 147661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147661 -530.36548 -530.36548 -7396.9967 -5312.6544 -4076.932 -12801.404 -530.36548 0 147700 -530.36611 -530.36611 -43741.065 -4160.3453 -32579.295 -94483.554 -530.36611 0 147800 -530.36631 -530.36631 -120537.49 30447.803 -125750.14 -266310.13 -530.36631 0 147900 -530.36671 -530.36671 1579.6669 -3828.6447 2310.2515 6257.394 -530.36671 0 148000 -530.36673 -530.36673 -3913.1948 -2007.8194 -4087.2616 -5644.5035 -530.36673 0 148100 -530.36689 -530.36689 -4118.6791 -3685.6491 -2432.7204 -6237.6678 -530.36689 0 148130 -530.3669 -530.3669 -4932.9754 -1064.1742 -5774.836 -7959.9159 -530.3669 0 Loop time of 3.83452 on 1 procs for 469 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.365481138 -530.366899984 -530.366900195 Force two-norm initial, final = 11.973 8.82322 Force max component initial, final = 10.0931 6.27451 Final line search alpha, max atom move = 2.08088e-08 1.30565e-07 Iterations, force evaluations = 469 10021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9879 | 2.9879 | 2.9879 | 0.0 | 77.92 Neigh | 0.31501 | 0.31501 | 0.31501 | 0.0 | 8.22 Comm | 0.1391 | 0.1391 | 0.1391 | 0.0 | 3.63 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.0050297 | 0.0050297 | 0.0050297 | 0.0 | 0.13 Other | | 0.3874 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 798 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148130 -530.45525 -530.45525 122.77457 2926.3194 -5568.7589 3010.7633 -530.45525 0 148200 -530.45527 -530.45527 -4200.2717 -5586.2736 -256.28903 -6758.2524 -530.45527 0 148300 -530.45528 -530.45528 -4928.2165 -5013.8001 -1401.2911 -8369.5581 -530.45528 0 148386 -530.4553 -530.4553 -4775.5434 -5160.2028 -1103.5725 -8062.855 -530.4553 0 Loop time of 1.99151 on 1 procs for 256 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.45524727 -530.4552985 -530.4552985 Force two-norm initial, final = 6.06906 7.85215 Force max component initial, final = 4.38975 6.35561 Final line search alpha, max atom move = 9.60327e-08 6.10347e-07 Iterations, force evaluations = 256 5446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6125 | 1.6125 | 1.6125 | 0.0 | 80.97 Neigh | 0.097658 | 0.097658 | 0.097658 | 0.0 | 4.90 Comm | 0.06981 | 0.06981 | 0.06981 | 0.0 | 3.51 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.0027015 | 0.0027015 | 0.0027015 | 0.0 | 0.14 Other | | 0.2088 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 246 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 : 148386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148386 -530.54091 -530.54091 -4881.2762 -4781.3654 -1270.9371 -8591.5261 -530.54091 0 148400 -530.54091 -530.54091 267.63183 268.90811 -2356.716 2890.7034 -530.54091 0 148500 -530.54091 -530.54091 -4495.9022 -5097.8859 -639.07288 -7750.7478 -530.54091 0 148600 -530.54144 -530.54144 -3716.4953 -716.50113 -3192.1044 -7240.8803 -530.54144 0 148700 -530.54144 -530.54144 -1042.7531 -1370.1949 -376.1368 -1381.9276 -530.54144 0 148761 -530.54144 -530.54144 -1260.7681 -1124.3312 -801.22109 -1856.7521 -530.54144 0 Loop time of 3.18945 on 1 procs for 375 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 = -530.5409053 -530.541444469 -530.541444469 Force two-norm initial, final = 8.06254 2.11655 Force max component initial, final = 6.77238 1.46298 Final line search alpha, max atom move = 2.08598e-07 3.05175e-07 Iterations, force evaluations = 375 8261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5353 | 2.5353 | 2.5353 | 0.0 | 79.49 Neigh | 0.20814 | 0.20814 | 0.20814 | 0.0 | 6.53 Comm | 0.11164 | 0.11164 | 0.11164 | 0.0 | 3.50 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.0043252 | 0.0043252 | 0.0043252 | 0.0 | 0.14 Other | | 0.33 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 525 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 : 148761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148761 -530.61586 -530.61586 -1373.3993 -704.01832 -933.4153 -2482.7644 -530.61586 0 148800 -530.61586 -530.61586 -1028.5955 -1396.8256 64.878449 -1753.8394 -530.61586 0 148900 -530.61586 -530.61586 1504.6144 -870.64758 1531.6978 3852.793 -530.61586 0 149000 -530.61586 -530.61586 -957.33493 -1025.3488 -271.27503 -1575.381 -530.61586 0 149100 -530.61587 -530.61587 -3504.9447 1500.1892 -4891.0892 -7123.9342 -530.61587 0 149200 -530.61587 -530.61587 -1103.2478 -790.64731 -615.09919 -1903.9969 -530.61587 0 149203 -530.61587 -530.61587 -1102.1487 -790.1727 -614.70938 -1901.5641 -530.61587 0 Loop time of 3.75078 on 1 procs for 442 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 = -530.61585506 -530.615869033 -530.615869033 Force two-norm initial, final = 2.41874 1.98931 Force max component initial, final = 1.9564 1.4984 Final line search alpha, max atom move = 2.03664e-07 3.0517e-07 Iterations, force evaluations = 442 9796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9634 | 2.9634 | 2.9634 | 0.0 | 79.01 Neigh | 0.24458 | 0.24458 | 0.24458 | 0.0 | 6.52 Comm | 0.13728 | 0.13728 | 0.13728 | 0.0 | 3.66 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.0052164 | 0.0052164 | 0.0052164 | 0.0 | 0.14 Other | | 0.4002 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 612 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 : 149203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149203 -520.4827 -520.4827 -31886512 -16436928 -11811463 -67411145 -520.4827 0 149300 -532.76798 -532.76798 -68361.889 -57191.741 1211.9821 -149105.91 -532.76798 0 Loop time of 0.644035 on 1 procs for 97 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.482701121 -532.767982123 -532.767982123 Force two-norm initial, final = 57163.5 127.759 Force max component initial, final = 53119.1 117.468 Final line search alpha, max atom move = 2.07835e-08 2.44141e-06 Iterations, force evaluations = 97 1729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4991 | 0.4991 | 0.4991 | 0.0 | 77.50 Neigh | 0.057696 | 0.057696 | 0.057696 | 0.0 | 8.96 Comm | 0.023335 | 0.023335 | 0.023335 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.14 Other | | 0.06302 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 150 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 : 149300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149300 -530.70334 -530.70334 -89120.105 -64074.542 -7828.5313 -195457.24 -530.70334 0 149400 -530.70335 -530.70335 -36095.389 -40620.838 10397.94 -78063.269 -530.70335 0 149408 -530.70335 -530.70335 -36095.185 -40620.746 10398.009 -78062.816 -530.70335 0 Loop time of 0.789541 on 1 procs for 108 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 = -530.703344885 -530.703350487 -530.703350487 Force two-norm initial, final = 166.519 80.2027 Force max component initial, final = 153.977 61.4964 Final line search alpha, max atom move = 3.97e-08 2.4414e-06 Iterations, force evaluations = 108 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59748 | 0.59748 | 0.59748 | 0.0 | 75.67 Neigh | 0.084821 | 0.084821 | 0.084821 | 0.0 | 10.74 Comm | 0.029213 | 0.029213 | 0.029213 | 0.0 | 3.70 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.13 Other | | 0.07701 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 216 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 : 149408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149408 -528.74964 -528.74964 -20692044 -8913852.6 -7638831 -45523450 -528.74964 0 149500 -531.73752 -531.73752 -4221.5083 -1803.9629 -1005.1387 -9855.4232 -531.73752 0 149600 -531.73753 -531.73753 -854.25867 -240.1419 78.047941 -2400.682 -531.73753 0 149700 -531.73753 -531.73753 -40.898817 171.12114 304.53313 -598.35072 -531.73753 0 149800 -531.73753 -531.73753 -526.74659 17.510095 73.767433 -1671.5173 -531.73753 0 149894 -533.26078 -533.26078 -137861.75 -32877.487 16766.752 -397474.52 -533.26078 0 Loop time of 3.87671 on 1 procs for 486 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.749643312 -533.260782918 -533.26078293 Force two-norm initial, final = 39011.4 371.436 Force max component initial, final = 35862.5 319.354 Final line search alpha, max atom move = 1.52862e-08 4.8817e-06 Iterations, force evaluations = 486 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0248 | 3.0248 | 3.0248 | 0.0 | 78.02 Neigh | 0.33003 | 0.33003 | 0.33003 | 0.0 | 8.51 Comm | 0.13723 | 0.13723 | 0.13723 | 0.0 | 3.54 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.00 Modify | 0.0050433 | 0.0050433 | 0.0050433 | 0.0 | 0.13 Other | | 0.3795 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 803 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 : 149894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149894 -523.59122 -523.59122 7898734.8 1148793.1 18960485 3586926.2 -523.59122 0 149900 -526.68297 -526.68297 8272955.8 8046209 4343692.1 12428966 -526.68297 0 149972 -531.16794 -531.16794 -26246.26 7665.5735 963.367 -87367.721 -531.16794 0 Loop time of 0.487678 on 1 procs for 78 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.59121581 -531.167938165 -531.167938165 Force two-norm initial, final = 15977.9 96.8892 Force max component initial, final = 15202.8 70.1599 Final line search alpha, max atom move = 3.47977e-08 2.44141e-06 Iterations, force evaluations = 78 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38047 | 0.38047 | 0.38047 | 0.0 | 78.02 Neigh | 0.038566 | 0.038566 | 0.038566 | 0.0 | 7.91 Comm | 0.017791 | 0.017791 | 0.017791 | 0.0 | 3.65 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.14 Other | | 0.05016 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 98 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149972 -530.20933 -530.20933 -82190.848 -1569.9305 -127746.26 -117256.36 -530.20933 0 150000 -530.20967 -530.20967 -81207.263 -81862.337 -45004.84 -116754.61 -530.20967 0 150100 -530.21298 -530.21298 -81040.71 -66203.367 -60741.139 -116177.62 -530.21298 0 150200 -530.48087 -530.48087 6394.8738 9845.9733 -38774.793 48113.441 -530.48087 0 150300 -531.37993 -531.37993 -6071.5448 -5646.4999 2733.8053 -15301.94 -531.37993 0 150400 -531.38025 -531.38025 -3656.542 -4993.7228 1127.9486 -7103.8519 -531.38025 0 150415 -531.38026 -531.38026 -42872.546 -21151.773 2460.6237 -109926.49 -531.38026 0 Loop time of 3.02909 on 1 procs for 443 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 = -530.209327847 -531.380259703 -531.380259703 Force two-norm initial, final = 153.357 90.7299 Force max component initial, final = 102.559 87.2249 Final line search alpha, max atom move = 1.43797e-09 1.25427e-07 Iterations, force evaluations = 443 8494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4486 | 2.4486 | 2.4486 | 0.0 | 80.84 Neigh | 0.15335 | 0.15335 | 0.15335 | 0.0 | 5.06 Comm | 0.10681 | 0.10681 | 0.10681 | 0.0 | 3.53 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.0042422 | 0.0042422 | 0.0042422 | 0.0 | 0.14 Other | | 0.316 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 405 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 : 150415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150415 -530.38897 -530.38897 -69422.627 -26275.556 -58387.199 -123605.13 -530.38897 0 150500 -530.38927 -530.38927 -78472.298 -27316.774 -65227.843 -142872.28 -530.38927 0 150600 -530.39035 -530.39035 -84613.623 -58984.621 -37434.495 -157421.75 -530.39035 0 150700 -530.39176 -530.39176 -22796.636 -4827.3233 -43005.836 -20556.75 -530.39176 0 150787 -530.39465 -530.39465 -58430.459 -78135.256 4189.6196 -101345.74 -530.39465 0 Loop time of 2.58212 on 1 procs for 372 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 = -530.388965383 -530.394654131 -530.394654131 Force two-norm initial, final = 111.87 105.486 Force max component initial, final = 98.2742 80.5475 Final line search alpha, max atom move = 3.03101e-08 2.44141e-06 Iterations, force evaluations = 372 7192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.094 | 2.094 | 2.094 | 0.0 | 81.10 Neigh | 0.11599 | 0.11599 | 0.11599 | 0.0 | 4.49 Comm | 0.089732 | 0.089732 | 0.089732 | 0.0 | 3.48 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Modify | 0.0034981 | 0.0034981 | 0.0034981 | 0.0 | 0.14 Other | | 0.2788 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 303 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 : 150787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150787 -530.25368 -530.25368 -58050.395 -78279.684 4277.6681 -100149.17 -530.25368 0 150800 -530.25373 -530.25373 -25180.939 -29893.48 -18974.18 -26675.156 -530.25373 0 150900 -530.2541 -530.2541 -108223.94 -65995.973 -48699.021 -209976.83 -530.2541 0 151000 -530.25476 -530.25476 -59778.725 -78294.198 3093.9564 -104135.93 -530.25476 0 151100 -530.25586 -530.25586 -17776.22 4570.4608 -48014.881 -9884.2398 -530.25586 0 151200 -530.25646 -530.25646 -7462.9004 -14949.71 -19538.933 12099.943 -530.25646 0 151300 -530.25775 -530.25775 -11896.968 -27758.326 -9697.2362 1764.6584 -530.25775 0 151304 -530.25777 -530.25777 -23332.4 -7276.3937 -39949.466 -22771.34 -530.25777 0 Loop time of 3.61982 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 = max force evaluations Energy initial, next-to-last, final = -530.253675106 -530.257763306 -530.257766926 Force two-norm initial, final = 104.832 39.8068 Force max component initial, final = 79.6013 31.7502 Final line search alpha, max atom move = 1.08206e-08 3.43556e-07 Iterations, force evaluations = 517 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9463 | 2.9463 | 2.9463 | 0.0 | 81.39 Neigh | 0.15707 | 0.15707 | 0.15707 | 0.0 | 4.34 Comm | 0.12645 | 0.12645 | 0.12645 | 0.0 | 3.49 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.0050325 | 0.0050325 | 0.0050325 | 0.0 | 0.14 Other | | 0.3848 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 401 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 : 151304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151304 -530.09964 -530.09964 -22899.315 -7456.274 -39825.191 -21416.48 -530.09964 0 151400 -530.13941 -530.13941 3995.3309 -22119.306 5983.9349 28121.364 -530.13941 0 151500 -530.13964 -530.13964 -168489.13 -51034.381 -102714.61 -351718.4 -530.13964 0 151600 -530.14104 -530.14104 -54423.616 -71878.917 10697.035 -102088.96 -530.14104 0 151700 -530.14137 -530.14137 -19109.609 -30779.038 -3096.8402 -23452.949 -530.14137 0 151800 -530.14163 -530.14163 -53528.948 -2716.5665 -59482.311 -98387.965 -530.14163 0 151819 -530.14167 -530.14167 -89037.094 -49685.782 -39714.396 -177711.11 -530.14167 0 Loop time of 3.20307 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 = max force evaluations Energy initial, next-to-last, final = -530.099640517 -530.141674063 -530.141674061 Force two-norm initial, final = 39.2802 151.819 Force max component initial, final = 31.6473 140.762 Final line search alpha, max atom move = 1.33363e-08 1.87724e-06 Iterations, force evaluations = 515 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6328 | 2.6328 | 2.6328 | 0.0 | 82.19 Neigh | 0.12961 | 0.12961 | 0.12961 | 0.0 | 4.05 Comm | 0.11009 | 0.11009 | 0.11009 | 0.0 | 3.44 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.00 Modify | 0.0044653 | 0.0044653 | 0.0044653 | 0.0 | 0.14 Other | | 0.326 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 363 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 : 151819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151819 -529.97484 -529.97484 -88639.884 -50012.679 -39605.592 -176301.38 -529.97484 0 151900 -529.97526 -529.97526 -72816.857 -42736.124 -34248.589 -141465.86 -529.97526 0 152000 -529.97608 -529.97608 -14855.226 -25490.917 -5335.3873 -13739.372 -529.97608 0 152100 -529.97676 -529.97676 -20346.999 -26617.658 -8246.0713 -26177.267 -529.97676 0 152200 -529.97699 -529.97699 -22450.67 -23349.582 -13234.488 -30767.939 -529.97699 0 152300 -529.97742 -529.97742 -48064.318 -72117.34 16463.459 -88539.073 -529.97742 0 152326 -529.97746 -529.97746 -145723.91 -54048.065 -80482.139 -302641.53 -529.97746 0 Loop time of 3.4392 on 1 procs for 507 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.974840726 -529.977460513 -529.97746141 Force two-norm initial, final = 150.882 257.482 Force max component initial, final = 139.722 239.789 Final line search alpha, max atom move = 1.36008e-06 0.000326132 Iterations, force evaluations = 507 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.826 | 2.826 | 2.826 | 0.0 | 82.17 Neigh | 0.14133 | 0.14133 | 0.14133 | 0.0 | 4.11 Comm | 0.11728 | 0.11728 | 0.11728 | 0.0 | 3.41 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.0047221 | 0.0047221 | 0.0047221 | 0.0 | 0.14 Other | | 0.3498 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 377 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 : 152326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152326 -529.8078 -529.8078 -145425.4 -54561.168 -80450.268 -301264.76 -529.8078 0 152400 -529.80834 -529.80834 -169080.78 -81374.592 -71820.3 -354047.44 -529.80834 0 152500 -529.80871 -529.80871 -101659.27 7233.0884 -108727.65 -203483.24 -529.80871 0 152600 -529.80925 -529.80925 -73632.906 -49287.723 -27823.595 -143787.4 -529.80925 0 152700 -529.80982 -529.80982 -55880.986 -53938.464 -8623.006 -105081.49 -529.80982 0 152730 -529.80992 -529.80992 -65092.578 7968.2297 -79601.123 -123644.84 -529.80992 0 Loop time of 2.5784 on 1 procs for 404 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.807797108 -529.80991612 -529.80991612 Force two-norm initial, final = 256.539 125.868 Force max component initial, final = 238.709 97.9509 Final line search alpha, max atom move = 2.49248e-08 2.44141e-06 Iterations, force evaluations = 404 7912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1325 | 2.1325 | 2.1325 | 0.0 | 82.71 Neigh | 0.08845 | 0.08845 | 0.08845 | 0.0 | 3.43 Comm | 0.088493 | 0.088493 | 0.088493 | 0.0 | 3.43 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.0035968 | 0.0035968 | 0.0035968 | 0.0 | 0.14 Other | | 0.2653 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 246 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 : 152730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152730 -529.64691 -529.64691 -64843.002 7471.1612 -79656.395 -122343.77 -529.64691 0 152764 -529.64871 -529.64871 -20225.373 -24813.232 -10062.455 -25800.433 -529.64871 0 Loop time of 0.215988 on 1 procs for 34 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.646909629 -529.648705659 -529.648705659 Force two-norm initial, final = 125.077 30.5147 Force max component initial, final = 96.9236 20.4364 Final line search alpha, max atom move = 5.97318e-08 1.2207e-06 Iterations, force evaluations = 34 659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17208 | 0.17208 | 0.17208 | 0.0 | 79.67 Neigh | 0.014701 | 0.014701 | 0.014701 | 0.0 | 6.81 Comm | 0.0077977 | 0.0077977 | 0.0077977 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.13 Other | | 0.02112 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 42 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 : 152764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152764 -529.50373 -529.50373 -19983.049 -25155.547 -10163.342 -24630.259 -529.50373 0 152800 -529.50378 -529.50378 -22626.78 -24286.922 -13255.898 -30337.519 -529.50378 0 152900 -529.50421 -529.50421 -10708.343 15839.641 -44809.231 -3155.4388 -529.50421 0 153000 -529.50483 -529.50483 15065.339 -1776.5001 -5859.4652 52831.982 -529.50483 0 153100 -529.50523 -529.50523 13184.143 -3279.4367 -5711.771 48543.637 -529.50523 0 153200 -529.50599 -529.50599 19909.801 -174.3618 -3292.8426 63196.607 -529.50599 0 153264 -529.50608 -529.50608 -260667.49 -96243.33 -129588.47 -556170.68 -529.50608 0 Loop time of 3.37011 on 1 procs for 500 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.503725034 -529.506078367 -529.506078697 Force two-norm initial, final = 30.1326 468.503 Force max component initial, final = 19.9261 440.455 Final line search alpha, max atom move = 1.98e-07 8.721e-05 Iterations, force evaluations = 500 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.75 | 2.75 | 2.75 | 0.0 | 81.60 Neigh | 0.15408 | 0.15408 | 0.15408 | 0.0 | 4.57 Comm | 0.11706 | 0.11706 | 0.11706 | 0.0 | 3.47 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.00 Modify | 0.004828 | 0.004828 | 0.004828 | 0.0 | 0.14 Other | | 0.344 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 418 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 : 153264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153264 -529.38924 -529.38924 -260402.98 -96334.848 -129687.9 -555186.2 -529.38924 0 153300 -529.38961 -529.38961 -65787.383 -35799.807 -35699.575 -125862.77 -529.38961 0 153400 -529.38993 -529.38993 -7825.8161 2839.9803 -28827.54 2510.1111 -529.38993 0 153500 -529.39017 -529.39017 -72203.068 -38451.127 -37961.826 -140196.25 -529.39017 0 153600 -529.39039 -529.39039 49193.43 31504.836 -12422.989 128498.44 -529.39039 0 153700 -529.39059 -529.39059 -178763.69 -128430.77 -30822.483 -377037.81 -529.39059 0 153770 -529.39074 -529.39074 -22880.136 -15791.19 -21529.181 -31320.036 -529.39074 0 Loop time of 3.38145 on 1 procs for 506 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.389242982 -529.390733497 -529.390735954 Force two-norm initial, final = 467.813 33.4554 Force max component initial, final = 439.692 24.8013 Final line search alpha, max atom move = 1.22355e-08 3.03457e-07 Iterations, force evaluations = 506 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7365 | 2.7365 | 2.7365 | 0.0 | 80.93 Neigh | 0.17921 | 0.17921 | 0.17921 | 0.0 | 5.30 Comm | 0.11845 | 0.11845 | 0.11845 | 0.0 | 3.50 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.0047131 | 0.0047131 | 0.0047131 | 0.0 | 0.14 Other | | 0.3425 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 491 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 : 153770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153770 -529.30964 -529.30964 -22632.525 -15694.288 -21607.396 -30595.889 -529.30964 0 153800 -529.31493 -529.31493 -67830.898 -26375.982 -45332.786 -131783.92 -529.31493 0 153900 -529.31614 -529.31614 -22230.833 -16085.981 -19005.235 -31601.284 -529.31614 0 154000 -529.31644 -529.31644 -14287.049 -34956.982 6872.5492 -14776.713 -529.31644 0 154100 -529.31723 -529.31723 -6500.353 -7513.7619 -15060.19 3072.8932 -529.31723 0 154200 -529.31774 -529.31774 -8140.0649 -11183.198 -12238.665 -998.33172 -529.31774 0 154278 -529.32755 -529.32755 -21237.762 -15794.206 -14581.424 -33337.655 -529.32755 0 Loop time of 3.38109 on 1 procs for 508 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.309644975 -529.327549186 -529.32755134 Force two-norm initial, final = 33.0572 32.0811 Force max component initial, final = 24.2285 26.3501 Final line search alpha, max atom move = 1.27592e-08 3.36207e-07 Iterations, force evaluations = 508 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7676 | 2.7676 | 2.7676 | 0.0 | 81.85 Neigh | 0.14272 | 0.14272 | 0.14272 | 0.0 | 4.22 Comm | 0.11746 | 0.11746 | 0.11746 | 0.0 | 3.47 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.0048177 | 0.0048177 | 0.0048177 | 0.0 | 0.14 Other | | 0.3484 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 388 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 : 154278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154278 -529.28436 -529.28436 -21133.739 -15794.234 -14634.997 -32971.987 -529.28436 0 154300 -529.28438 -529.28438 191.14667 -6621.3236 -6985.0444 14179.808 -529.28438 0 154400 -529.28444 -529.28444 94.72081 -6649.7244 -7007.5174 13941.404 -529.28444 0 154500 -529.28451 -529.28451 0.68464309 -6678.058 -7028.2855 13708.397 -529.28451 0 154600 -529.28458 -529.28458 -92.941174 -6706.2771 -7048.9732 13476.427 -529.28458 0 154700 -529.28464 -529.28464 -21248.009 -15812.74 -14601.258 -33330.027 -529.28464 0 154735 -529.28467 -529.28467 -61107.566 -32987.951 -28849.451 -121485.3 -529.28467 0 Loop time of 3.42268 on 1 procs for 457 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.28436228 -529.284666199 -529.284666348 Force two-norm initial, final = 31.8708 103.962 Force max component initial, final = 26.0698 96.0508 Final line search alpha, max atom move = 4.16286e-07 3.99846e-05 Iterations, force evaluations = 457 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7805 | 2.7805 | 2.7805 | 0.0 | 81.24 Neigh | 0.16687 | 0.16687 | 0.16687 | 0.0 | 4.88 Comm | 0.12944 | 0.12944 | 0.12944 | 0.0 | 3.78 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.0046453 | 0.0046453 | 0.0046453 | 0.0 | 0.14 Other | | 0.3411 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 456 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154735 -519.83609 -519.83609 -10456698 -25069114 -314131.08 -5986849.2 -519.83609 0 154800 -527.06074 -527.06074 -898629.77 -1030669.5 -16304.932 -1648914.9 -527.06074 0 154900 -527.07643 -527.07643 -159200.19 43765.183 -199863.46 -321502.3 -527.07643 0 154931 -527.07746 -527.07746 -124091 128156.19 -120587.35 -379841.82 -527.07746 0 Loop time of 1.2362 on 1 procs for 196 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -519.836091365 -527.077460221 -527.077460221 Force two-norm initial, final = 21514.3 377.841 Force max component initial, final = 19820.7 300.246 Final line search alpha, max atom move = 1.62627e-08 4.88281e-06 Iterations, force evaluations = 196 3463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97171 | 0.97171 | 0.97171 | 0.0 | 78.60 Neigh | 0.091119 | 0.091119 | 0.091119 | 0.0 | 7.37 Comm | 0.045844 | 0.045844 | 0.045844 | 0.0 | 3.71 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.0018182 | 0.0018182 | 0.0018182 | 0.0 | 0.15 Other | | 0.1257 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 240 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 : 154931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154931 -525.28554 -525.28554 -25926711 -7976492.7 -13705990 -56097652 -525.28554 0 155000 -531.29704 -531.29704 -692852.51 -319255.54 -333044.47 -1426257.5 -531.29704 0 155100 -531.4647 -531.4647 -232844.61 -104206.01 -104280.28 -490047.54 -531.4647 0 155200 -531.47837 -531.47837 -1107.1679 -29050.504 12754.353 12974.647 -531.47837 0 155300 -531.47914 -531.47914 11828.538 -3667.7381 -198.26618 39351.617 -531.47914 0 155400 -531.47933 -531.47933 -92071.293 -13495.497 -73331.095 -189387.29 -531.47933 0 155456 -531.47937 -531.47937 -21382.418 -24727.511 -4598.0823 -34821.662 -531.47937 0 Loop time of 3.35777 on 1 procs for 525 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.285536674 -531.479374932 -531.479374932 Force two-norm initial, final = 47882.9 34.8505 Force max component initial, final = 44345.3 27.5224 Final line search alpha, max atom move = 4.43317e-08 1.22011e-06 Iterations, force evaluations = 525 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.638 | 2.638 | 2.638 | 0.0 | 78.57 Neigh | 0.2622 | 0.2622 | 0.2622 | 0.0 | 7.81 Comm | 0.121 | 0.121 | 0.121 | 0.0 | 3.60 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.0045037 | 0.0045037 | 0.0045037 | 0.0 | 0.13 Other | | 0.3319 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 735 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 : 155456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155456 -524.03845 -524.03845 7111578 2431435.2 3756845.8 15146453 -524.03845 0 155500 -530.247 -530.247 -56304.098 -31038.726 -33720.685 -104152.88 -530.247 0 155600 -530.24726 -530.24726 -65612.098 -9218.516 -57170.196 -130447.58 -530.24726 0 155700 -530.24754 -530.24754 -19026.149 -21502.776 -5876.8371 -29698.834 -530.24754 0 155800 -530.24787 -530.24787 3406.7438 9746.5143 -20046.79 20520.507 -530.24787 0 155900 -530.24795 -530.24795 -19095.675 -21451.024 -5932.0356 -29903.964 -530.24795 0 155902 -530.24795 -530.24795 -19095.643 -21451.01 -5932.0246 -29903.895 -530.24795 0 Loop time of 2.70464 on 1 procs for 446 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 = -524.038446146 -530.247946099 -530.247946099 Force two-norm initial, final = 13158.7 30.2269 Force max component initial, final = 11970.9 23.6353 Final line search alpha, max atom move = 5.16474e-08 1.2207e-06 Iterations, force evaluations = 446 8612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1861 | 2.1861 | 2.1861 | 0.0 | 80.83 Neigh | 0.14384 | 0.14384 | 0.14384 | 0.0 | 5.32 Comm | 0.096888 | 0.096888 | 0.096888 | 0.0 | 3.58 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.00 Modify | 0.0037272 | 0.0037272 | 0.0037272 | 0.0 | 0.14 Other | | 0.274 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 419 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 : 155902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155902 -529.47174 -529.47174 -18520.522 -21067.511 -5385.1846 -29108.871 -529.47174 0 156000 -529.47212 -529.47212 -5072.1752 -6659.1072 -9268.1235 710.70514 -529.47212 0 156100 -529.47223 -529.47223 -192417.56 -74308.544 -89592.172 -413351.97 -529.47223 0 156200 -529.47236 -529.47236 -49717.29 -27883.662 -23071.039 -98197.169 -529.47236 0 156300 -529.47246 -529.47246 -11474.42 -32725.525 12553.718 -14251.455 -529.47246 0 156400 -529.47262 -529.47262 -17033.637 -22941.863 -1883.9066 -26275.14 -529.47262 0 156408 -529.47262 -529.47262 -34380.936 -24766.798 -13887.199 -64488.811 -529.47262 0 Loop time of 3.07816 on 1 procs for 506 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.471740953 -529.472620044 -529.472622998 Force two-norm initial, final = 29.4863 56.5725 Force max component initial, final = 23.0084 50.9673 Final line search alpha, max atom move = 5.32232e-07 2.71264e-05 Iterations, force evaluations = 506 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5125 | 2.5125 | 2.5125 | 0.0 | 81.62 Neigh | 0.13965 | 0.13965 | 0.13965 | 0.0 | 4.54 Comm | 0.10809 | 0.10809 | 0.10809 | 0.0 | 3.51 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.00 Modify | 0.0043616 | 0.0043616 | 0.0043616 | 0.0 | 0.14 Other | | 0.3135 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 406 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 : 156408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156408 -523.96607 -523.96607 140314.1 114876.57 -8899.3986 314965.14 -523.96607 0 156500 -529.60629 -529.60629 -43025.446 -24608.317 -20508.808 -83959.212 -529.60629 0 156600 -529.60658 -529.60658 -19837.188 -19325.567 -7259.2059 -32926.79 -529.60658 0 156700 -529.60664 -529.60664 -4922.2583 -5132.4485 -9885.1507 250.82419 -529.60664 0 156800 -529.6068 -529.6068 -39762.299 -17268.324 -25212.219 -76806.353 -529.6068 0 156900 -529.60684 -529.60684 -17103.727 -22403.896 -1782.2829 -27125.001 -529.60684 0 156906 -529.60684 -529.60684 -17035.658 -22373.036 -1759.5389 -26974.401 -529.60684 0 Loop time of 3.15948 on 1 procs for 498 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.966068979 -529.606843758 -529.606843758 Force two-norm initial, final = 284.832 28.7888 Force max component initial, final = 248.931 21.3176 Final line search alpha, max atom move = 5.72627e-08 1.2207e-06 Iterations, force evaluations = 498 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5366 | 2.5366 | 2.5366 | 0.0 | 80.29 Neigh | 0.18438 | 0.18438 | 0.18438 | 0.0 | 5.84 Comm | 0.11387 | 0.11387 | 0.11387 | 0.0 | 3.60 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.0042019 | 0.0042019 | 0.0042019 | 0.0 | 0.13 Other | | 0.3203 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 538 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 : 156906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156906 -529.76123 -529.76123 -17215.155 -21866.883 -1690.6023 -28087.98 -529.76123 0 157000 -529.76127 -529.76127 -15513.311 -22231.929 58.721298 -24366.725 -529.76127 0 157100 -529.76132 -529.76132 -1035.6984 -3839.6097 -7240.6945 7973.2091 -529.76132 0 157200 -529.76139 -529.76139 -43907.731 -26001.928 -18727.624 -86993.641 -529.76139 0 157300 -529.76145 -529.76145 -18372.7 -15641.483 -8910.8334 -30565.784 -529.76145 0 157384 -529.76153 -529.76153 -521.07242 -3142.4056 -7433.4721 9012.6604 -529.76153 0 Loop time of 3.12656 on 1 procs for 478 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.761232564 -529.761534556 -529.761534615 Force two-norm initial, final = 29.1768 9.93878 Force max component initial, final = 22.2005 7.12317 Final line search alpha, max atom move = 7.80527e-08 5.55983e-07 Iterations, force evaluations = 478 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5323 | 2.5323 | 2.5323 | 0.0 | 80.99 Neigh | 0.16591 | 0.16591 | 0.16591 | 0.0 | 5.31 Comm | 0.10986 | 0.10986 | 0.10986 | 0.0 | 3.51 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.00 Modify | 0.0042906 | 0.0042906 | 0.0042906 | 0.0 | 0.14 Other | | 0.3141 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 483 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 : 157384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157384 -529.92765 -529.92765 -703.48359 -2541.4668 -7431.5875 7862.6036 -529.92765 0 157400 -529.92766 -529.92766 -66849.524 -51455.248 -10070.255 -139023.07 -529.92766 0 157500 -529.92772 -529.92772 271.11729 -4219.7548 -4896.2717 9929.3783 -529.92772 0 157600 -529.92792 -529.92792 -470.27255 -1857.5915 -7800.6006 8247.3745 -529.92792 0 157700 -529.92907 -529.92907 -14511.614 14408.372 -35055.004 -22888.209 -529.92907 0 157800 -529.92911 -529.92911 -9202.7477 -2899.3727 -12999.929 -11708.942 -529.92911 0 157865 -529.93117 -529.93117 -14187.569 8860.8966 -27689.704 -23733.9 -529.93117 0 Loop time of 3.0982 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 = max force evaluations Energy initial, next-to-last, final = -529.927649631 -529.93116735 -529.931167939 Force two-norm initial, final = 9.10381 34.101 Force max component initial, final = 6.21428 21.8797 Final line search alpha, max atom move = 2.73801e-08 5.99068e-07 Iterations, force evaluations = 481 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5472 | 2.5472 | 2.5472 | 0.0 | 82.21 Neigh | 0.12257 | 0.12257 | 0.12257 | 0.0 | 3.96 Comm | 0.10799 | 0.10799 | 0.10799 | 0.0 | 3.49 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.0042081 | 0.0042081 | 0.0042081 | 0.0 | 0.14 Other | | 0.3162 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 356 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 : 157865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157865 -530.09944 -530.09944 -14519.145 9291.2929 -27786.353 -25062.375 -530.09944 0 157900 -530.09945 -530.09945 -12788.973 -19729.164 3421.9841 -22059.74 -530.09945 0 158000 -530.09952 -530.09952 -588.00929 652.857 -7715.2448 5298.3599 -530.09952 0 158100 -530.09955 -530.09955 3785.7643 -3479.8419 49.710357 14787.425 -530.09955 0 158200 -530.09966 -530.09966 -12139.277 -19516.774 3887.2216 -20788.277 -530.09966 0 158300 -530.09967 -530.09967 -13584.264 -19510.428 2744.4275 -23986.791 -530.09967 0 Loop time of 2.86317 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 = -530.099441412 -530.099672417 -530.099672417 Force two-norm initial, final = 34.7826 25.7134 Force max component initial, final = 21.9481 18.9457 Final line search alpha, max atom move = 6.44315e-08 1.2207e-06 Iterations, force evaluations = 435 9138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3212 | 2.3212 | 2.3212 | 0.0 | 81.07 Neigh | 0.1487 | 0.1487 | 0.1487 | 0.0 | 5.19 Comm | 0.1008 | 0.1008 | 0.1008 | 0.0 | 3.52 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.0039101 | 0.0039101 | 0.0039101 | 0.0 | 0.14 Other | | 0.2885 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 445 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 : 158300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158300 -530.33851 -530.33851 -102410.17 -113576.52 -118704.95 -74949.051 -530.33851 0 158400 -530.33964 -530.33964 -74025.592 -28962.34 -30905.061 -162209.37 -530.33964 0 158500 -530.33965 -530.33965 -3742.0313 -284.74341 -3749.5011 -7191.8494 -530.33965 0 158600 -530.33966 -530.33966 4271.1416 14719.865 -12945.525 11039.085 -530.33966 0 158700 -530.33967 -530.33967 -1466.3577 -6424.8719 4498.0246 -2472.2259 -530.33967 0 158738 -530.33967 -530.33967 -3059.1188 -3238.6906 -121.80838 -5816.8575 -530.33967 0 Loop time of 2.94697 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 = -530.338513398 -530.339668651 -530.339668651 Force two-norm initial, final = 144.947 6.28466 Force max component initial, final = 93.759 4.5943 Final line search alpha, max atom move = 1.3285e-07 6.10352e-07 Iterations, force evaluations = 438 9364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3294 | 2.3294 | 2.3294 | 0.0 | 79.05 Neigh | 0.21248 | 0.21248 | 0.21248 | 0.0 | 7.21 Comm | 0.10785 | 0.10785 | 0.10785 | 0.0 | 3.66 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.0040417 | 0.0040417 | 0.0040417 | 0.0 | 0.14 Other | | 0.2931 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 639 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 : 158738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158738 -530.42179 -530.42179 -6531.2295 -6248.0803 -4248.9462 -9096.662 -530.42179 0 158800 -530.42181 -530.42181 -5944.5633 -6638.8737 -3382.4712 -7812.345 -530.42181 0 158900 -530.42186 -530.42186 -15600.284 -5909.5207 -12144.969 -28746.363 -530.42186 0 158907 -530.42186 -530.42186 -15436.23 -5840.8955 -12084.288 -28383.507 -530.42186 0 Loop time of 1.14542 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 = -530.421789618 -530.42185648 -530.42185648 Force two-norm initial, final = 9.44683 30.538 Force max component initial, final = 7.18481 22.4176 Final line search alpha, max atom move = 5.44529e-08 1.2207e-06 Iterations, force evaluations = 169 3553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91529 | 0.91529 | 0.91529 | 0.0 | 79.91 Neigh | 0.070043 | 0.070043 | 0.070043 | 0.0 | 6.12 Comm | 0.041234 | 0.041234 | 0.041234 | 0.0 | 3.60 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.0015891 | 0.0015891 | 0.0015891 | 0.0 | 0.14 Other | | 0.1172 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 208 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 : 158907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158907 -522.75553 -522.75553 -10299238 -2049710.4 -23101308 -5746696.1 -522.75553 0 159000 -532.48279 -532.48279 -192300.81 85744.427 -327589.34 -335057.52 -532.48279 0 159100 -532.49413 -532.49413 -410312.9 -240511.62 116401.84 -1106828.9 -532.49413 0 159200 -532.4955 -532.4955 -100566.85 -79331.243 144896.47 -367265.76 -532.4955 0 159300 -532.49879 -532.49879 -15445.012 -23974.095 104347.01 -126707.95 -532.49879 0 159400 -532.50714 -532.50714 -427205.33 -171238.15 -181738.11 -928639.74 -532.50714 0 159479 -532.5187 -532.5187 -222504.36 -75548.707 -131984.46 -459979.92 -532.5187 0 Loop time of 3.29696 on 1 procs for 572 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.755526902 -532.518671588 -532.518700424 Force two-norm initial, final = 18985.5 408.605 Force max component initial, final = 18245.7 363.148 Final line search alpha, max atom move = 2.43546e-08 8.84432e-06 Iterations, force evaluations = 572 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5817 | 2.5817 | 2.5817 | 0.0 | 78.31 Neigh | 0.25397 | 0.25397 | 0.25397 | 0.0 | 7.70 Comm | 0.11755 | 0.11755 | 0.11755 | 0.0 | 3.57 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.0043461 | 0.0043461 | 0.0043461 | 0.0 | 0.13 Other | | 0.3393 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 750 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 : 159479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159479 -530.66789 -530.66789 -204781.54 -71800.074 -92997.548 -449547.01 -530.66789 0 159500 -530.66793 -530.66793 -20914.064 -10149.119 -9841.5821 -42751.492 -530.66793 0 159574 -530.66793 -530.66793 -4895.1863 -5673.3654 -1660.5863 -7351.6074 -530.66793 0 Loop time of 0.664666 on 1 procs for 95 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.667891687 -530.667930085 -530.667930085 Force two-norm initial, final = 373.153 7.53716 Force max component initial, final = 354.935 5.80438 Final line search alpha, max atom move = 1.05136e-07 6.10248e-07 Iterations, force evaluations = 95 2089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52508 | 0.52508 | 0.52508 | 0.0 | 79.00 Neigh | 0.048416 | 0.048416 | 0.048416 | 0.0 | 7.28 Comm | 0.024244 | 0.024244 | 0.024244 | 0.0 | 3.65 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.14 Other | | 0.06599 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 142 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 : 159574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159574 -524.90616 -524.90616 12550375 7856152.2 -4523651.6 34318624 -524.90616 0 159600 -529.91435 -529.91435 -2595758 1722996.1 -3847501.4 -5662768.6 -529.91435 0 159700 -530.11944 -530.11944 -3762.5072 -5978.4537 1425.7409 -6734.8087 -530.11944 0 159708 -530.11944 -530.11944 -3761.7514 -5978.0623 1425.9744 -6733.1664 -530.11944 0 Loop time of 0.776645 on 1 procs for 134 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.906157024 -530.119443668 -530.119443668 Force two-norm initial, final = 29768 19.08 Force max component initial, final = 27095.9 8.73836 Final line search alpha, max atom move = 2.29681e-07 2.00704e-06 Iterations, force evaluations = 134 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63387 | 0.63387 | 0.63387 | 0.0 | 81.62 Neigh | 0.032357 | 0.032357 | 0.032357 | 0.0 | 4.17 Comm | 0.027725 | 0.027725 | 0.027725 | 0.0 | 3.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.15 Other | | 0.08153 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 93 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159708 -530.77539 -530.77539 -35055.834 -31070.787 1563.12 -75659.834 -530.77539 0 159800 -530.7754 -530.7754 -3539.4792 -2058.3213 -2789.2424 -5770.8738 -530.7754 0 159900 -530.7754 -530.7754 -2379.0632 1982.1629 -6007.3583 -3111.9942 -530.7754 0 159954 -530.77541 -530.77541 -3756.0141 -4932.2439 5.7387212 -6341.537 -530.77541 0 Loop time of 1.60301 on 1 procs for 246 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.775393152 -530.775406494 -530.775406494 Force two-norm initial, final = 65.2495 6.51127 Force max component initial, final = 59.7263 5.00602 Final line search alpha, max atom move = 1.21922e-07 6.10346e-07 Iterations, force evaluations = 246 5350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3147 | 1.3147 | 1.3147 | 0.0 | 82.01 Neigh | 0.064577 | 0.064577 | 0.064577 | 0.0 | 4.03 Comm | 0.05639 | 0.05639 | 0.05639 | 0.0 | 3.52 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.0021439 | 0.0021439 | 0.0021439 | 0.0 | 0.13 Other | | 0.1652 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 203 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 : 159954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159954 -531.65107 -531.65107 -187265.85 -66103.724 -96304.468 -399389.34 -531.65107 0 160000 -531.65171 -531.65171 -10353.044 -9260.6591 380.68596 -22179.158 -531.65171 0 160100 -531.65183 -531.65183 -12550.917 -4300.429 -6480.848 -26871.475 -531.65183 0 160172 -531.65203 -531.65203 -10549.299 -3929.7337 -5954.7203 -21763.443 -531.65203 0 Loop time of 1.45618 on 1 procs for 218 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.651072084 -531.652031418 -531.652031418 Force two-norm initial, final = 350.269 24.6178 Force max component initial, final = 315.279 17.1801 Final line search alpha, max atom move = 7.10529e-08 1.22069e-06 Iterations, force evaluations = 218 4399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1235 | 1.1235 | 1.1235 | 0.0 | 77.16 Neigh | 0.13287 | 0.13287 | 0.13287 | 0.0 | 9.12 Comm | 0.054536 | 0.054536 | 0.054536 | 0.0 | 3.75 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.0019383 | 0.0019383 | 0.0019383 | 0.0 | 0.13 Other | | 0.1433 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 394 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 : 160172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160172 -530.73299 -530.73299 -17513.624 -6613.8936 -9431.4472 -36495.53 -530.73299 0 160200 -530.73299 -530.73299 -5088.337 -2453.372 -3788.8433 -9022.7957 -530.73299 0 160300 -530.733 -530.733 -4172.7505 -1329.0532 -4201.8549 -6987.3433 -530.733 0 160400 -530.73308 -530.73308 -4429.258 -4636.4888 -838.74798 -7812.5371 -530.73308 0 160500 -530.73309 -530.73309 -17942.084 -8360.6073 -7790.7808 -37674.863 -530.73309 0 160600 -530.73375 -530.73375 -3041.729 -568.82834 -353.06042 -8203.2981 -530.73375 0 160644 -530.73375 -530.73375 -3288.6716 32.923217 -1216.8803 -8682.0576 -530.73375 0 Loop time of 3.04746 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.732992524 -530.733747607 -530.733747607 Force two-norm initial, final = 30.7521 7.23127 Force max component initial, final = 28.8096 6.84563 Final line search alpha, max atom move = 8.85151e-08 6.05942e-07 Iterations, force evaluations = 472 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4404 | 2.4404 | 2.4404 | 0.0 | 80.08 Neigh | 0.18804 | 0.18804 | 0.18804 | 0.0 | 6.17 Comm | 0.11063 | 0.11063 | 0.11063 | 0.0 | 3.63 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.00 Modify | 0.0041714 | 0.0041714 | 0.0041714 | 0.0 | 0.14 Other | | 0.3042 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 583 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 : 160644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160644 -530.66839 -530.66839 -3700.1174 -571.86833 -1320.8646 -9207.6191 -530.66839 0 160699 -530.66839 -530.66839 -3525.8552 -632.77452 -1087.4056 -8857.3856 -530.66839 0 Loop time of 0.365422 on 1 procs for 55 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.668386166 -530.668386358 -530.668386358 Force two-norm initial, final = 7.64501 7.13998 Force max component initial, final = 7.26098 6.9848 Final line search alpha, max atom move = 8.73829e-08 6.10352e-07 Iterations, force evaluations = 55 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28415 | 0.28415 | 0.28415 | 0.0 | 77.76 Neigh | 0.031744 | 0.031744 | 0.031744 | 0.0 | 8.69 Comm | 0.013411 | 0.013411 | 0.013411 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.13 Other | | 0.03565 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 94 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 : 160699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160699 -530.58392 -530.58392 -3333.2956 -1017.7913 -905.79522 -8076.3004 -530.58392 0 160700 -530.58392 -530.58392 -714.56829 104.14404 30.780063 -2278.629 -530.58392 0 160730 -530.58392 -530.58392 -12874.433 -2768.6112 -6808.4158 -29046.272 -530.58392 0 Loop time of 0.213758 on 1 procs for 31 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -530.583921928 -530.583922024 -530.583922024 Force two-norm initial, final = 6.55378 24.7688 Force max component initial, final = 6.36884 22.9054 Final line search alpha, max atom move = 2.60132e-09 5.95845e-08 Iterations, force evaluations = 31 667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16662 | 0.16662 | 0.16662 | 0.0 | 77.95 Neigh | 0.017981 | 0.017981 | 0.017981 | 0.0 | 8.41 Comm | 0.0079458 | 0.0079458 | 0.0079458 | 0.0 | 3.72 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.01 Modify | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.14 Other | | 0.0209 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 52 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 : 160730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160730 -530.50931 -530.50931 -12494.64 -2584.898 -6819.3236 -28079.697 -530.50931 0 160784 -530.50931 -530.50931 -4190.2044 -1357.8051 -1359.4494 -9853.3587 -530.50931 0 Loop time of 0.386133 on 1 procs for 54 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -530.50930979 -530.509310201 -530.509310201 Force two-norm initial, final = 24.0574 8.03024 Force max component initial, final = 22.1432 7.77021 Final line search alpha, max atom move = 5.33949e-08 4.14889e-07 Iterations, force evaluations = 54 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29772 | 0.29772 | 0.29772 | 0.0 | 77.10 Neigh | 0.035439 | 0.035439 | 0.035439 | 0.0 | 9.18 Comm | 0.014599 | 0.014599 | 0.014599 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.15 Other | | 0.03781 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 104 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 : 160784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160784 -530.40302 -530.40302 -3845.4343 -1610.3019 -1158.0006 -8768.0004 -530.40302 0 160800 -530.40302 -530.40302 -638.69049 -209.8152 -29.307271 -1676.949 -530.40302 0 160900 -530.40302 -530.40302 -3865.7638 -2103.2582 -653.9624 -8840.0707 -530.40302 0 160963 -530.40302 -530.40302 -3419.4583 -2914.4225 532.15871 -7876.1111 -530.40302 0 Loop time of 1.24585 on 1 procs for 179 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 = -530.403021791 -530.403024893 -530.403024893 Force two-norm initial, final = 7.23512 6.76085 Force max component initial, final = 6.91431 6.21099 Final line search alpha, max atom move = 9.82603e-08 6.10293e-07 Iterations, force evaluations = 179 3915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97623 | 0.97623 | 0.97623 | 0.0 | 78.36 Neigh | 0.10004 | 0.10004 | 0.10004 | 0.0 | 8.03 Comm | 0.045416 | 0.045416 | 0.045416 | 0.0 | 3.65 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.0015366 | 0.0015366 | 0.0015366 | 0.0 | 0.12 Other | | 0.1226 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 298 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 : 160963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160963 -530.29702 -530.29702 -3050.394 -3137.0986 732.76299 -6746.8464 -530.29702 0 161000 -530.29702 -530.29702 -1523.2234 -3111.2772 1935.9162 -3394.3091 -530.29702 0 161100 -530.29702 -530.29702 -3039.9417 1861.7142 -4388.2476 -6593.2917 -530.29702 0 161200 -530.29702 -530.29702 2751.7763 -43.593171 2192.6593 6106.2627 -530.29702 0 161226 -530.29702 -530.29702 -3894.5622 -2772.7375 -305.7055 -8605.2436 -530.29702 0 Loop time of 1.89499 on 1 procs for 263 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.297018449 -530.297021189 -530.297021189 Force two-norm initial, final = 6.07293 7.27719 Force max component initial, final = 5.32046 6.78596 Final line search alpha, max atom move = 8.99432e-08 6.10351e-07 Iterations, force evaluations = 263 5941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4988 | 1.4988 | 1.4988 | 0.0 | 79.10 Neigh | 0.1365 | 0.1365 | 0.1365 | 0.0 | 7.20 Comm | 0.069257 | 0.069257 | 0.069257 | 0.0 | 3.65 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.0024815 | 0.0024815 | 0.0024815 | 0.0 | 0.13 Other | | 0.1879 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 408 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 : 161226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161226 -530.19695 -530.19695 -3576.2146 -3042.6179 -146.3219 -7539.7041 -530.19695 0 161300 -530.19695 -530.19695 -3453.401 1345.2667 -4548.7963 -7156.6734 -530.19695 0 161400 -530.19695 -530.19695 -744.22659 -516.2667 -472.90431 -1243.5088 -530.19695 0 161498 -530.19695 -530.19695 -4365.2483 -2071.4957 -1763.5412 -9260.708 -530.19695 0 Loop time of 2.08894 on 1 procs for 272 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 = -530.196947293 -530.196949481 -530.196949481 Force two-norm initial, final = 6.61434 7.83235 Force max component initial, final = 5.9457 7.30285 Final line search alpha, max atom move = 8.35772e-08 6.10352e-07 Iterations, force evaluations = 272 6224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6121 | 1.6121 | 1.6121 | 0.0 | 77.17 Neigh | 0.19027 | 0.19027 | 0.19027 | 0.0 | 9.11 Comm | 0.076491 | 0.076491 | 0.076491 | 0.0 | 3.66 Output | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.00 Modify | 0.0028427 | 0.0028427 | 0.0028427 | 0.0 | 0.14 Other | | 0.2072 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 480 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 : 161498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161498 -530.10958 -530.10958 -4007.7283 -2147.4144 -1618.3518 -8257.4186 -530.10958 0 161500 -530.10958 -530.10958 -634.56316 -695.00081 -419.44151 -789.24715 -530.10958 0 161592 -530.10959 -530.10959 -4418.8459 -1972.3786 -2104.5451 -9179.6141 -530.10959 0 Loop time of 0.64913 on 1 procs for 94 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.109581525 -530.109592028 -530.109592028 Force two-norm initial, final = 7.13796 7.86432 Force max component initial, final = 6.51167 7.23888 Final line search alpha, max atom move = 8.43157e-08 6.10351e-07 Iterations, force evaluations = 94 2099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51909 | 0.51909 | 0.51909 | 0.0 | 79.97 Neigh | 0.041087 | 0.041087 | 0.041087 | 0.0 | 6.33 Comm | 0.0236 | 0.0236 | 0.0236 | 0.0 | 3.64 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.14 Other | | 0.06442 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 124 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 : 161592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161592 -530.04296 -530.04296 -4048.2552 -1863.2076 -1979.5692 -8301.9888 -530.04296 0 161600 -530.04296 -530.04296 -4419.6753 -2192.348 -1940.0627 -9126.6151 -530.04296 0 161700 -530.04296 -530.04296 -1092.6417 -791.35369 -727.31461 -1759.2567 -530.04296 0 161800 -530.04296 -530.04296 -424.17065 -503.9717 -488.9587 -279.58156 -530.04296 0 161805 -530.04296 -530.04296 -4432.2468 -2225.5615 -1917.6852 -9153.4938 -530.04296 0 Loop time of 1.67918 on 1 procs for 213 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.042957077 -530.042958354 -530.042958354 Force two-norm initial, final = 7.23615 7.92179 Force max component initial, final = 6.54681 7.21829 Final line search alpha, max atom move = 8.45561e-08 6.1035e-07 Iterations, force evaluations = 213 5087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2624 | 1.2624 | 1.2624 | 0.0 | 75.18 Neigh | 0.19327 | 0.19327 | 0.19327 | 0.0 | 11.51 Comm | 0.06349 | 0.06349 | 0.06349 | 0.0 | 3.78 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.0021412 | 0.0021412 | 0.0021412 | 0.0 | 0.13 Other | | 0.1578 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 576 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161805 -530.00056 -530.00056 -4192.1758 -2215.2574 -1833.6486 -8527.6215 -530.00056 0 161900 -530.00058 -530.00058 -4428.6599 -1496.0612 -2740.9532 -9048.9652 -530.00058 0 161977 -530.00058 -530.00058 -6735.1742 -3908.0099 -2105.7072 -14191.805 -530.00058 0 Loop time of 1.24593 on 1 procs for 172 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 = -530.000560835 -530.000583837 -530.000583837 Force two-norm initial, final = 7.49053 12.0745 Force max component initial, final = 6.72473 11.1914 Final line search alpha, max atom move = 1.76743e-08 1.97799e-07 Iterations, force evaluations = 172 3884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97796 | 0.97796 | 0.97796 | 0.0 | 78.49 Neigh | 0.098085 | 0.098085 | 0.098085 | 0.0 | 7.87 Comm | 0.045807 | 0.045807 | 0.045807 | 0.0 | 3.68 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.0017014 | 0.0017014 | 0.0017014 | 0.0 | 0.14 Other | | 0.1224 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 288 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 : 161977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161977 -530.17076 -530.17076 4408039.2 10410123 302637.55 2511357.2 -530.17076 0 162000 -531.02804 -531.02804 -113804.1 -342763.55 223875.15 -222523.91 -531.02804 0 162090 -531.02902 -531.02902 -3427.1087 -4676.857 1750.1342 -7354.6032 -531.02902 0 Loop time of 0.656587 on 1 procs for 113 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.170759651 -531.029023795 -531.029023795 Force two-norm initial, final = 8552.88 7.48901 Force max component initial, final = 8209.21 5.80121 Final line search alpha, max atom move = 1.05211e-07 6.10351e-07 Iterations, force evaluations = 113 2091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51634 | 0.51634 | 0.51634 | 0.0 | 78.64 Neigh | 0.051062 | 0.051062 | 0.051062 | 0.0 | 7.78 Comm | 0.023914 | 0.023914 | 0.023914 | 0.0 | 3.64 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.13 Other | | 0.06436 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 153 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 : 162090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162090 -529.98348 -529.98348 -4228.1656 -6793.7003 1811.1819 -7701.9783 -529.98348 0 162100 -529.98348 -529.98348 -15533.049 -8424.9816 -5390.5044 -32783.661 -529.98348 0 162200 -529.98349 -529.98349 -4533.2953 -3923.1373 -1237.698 -8439.0506 -529.98349 0 162300 -529.9835 -529.9835 -3538.1062 -4639.2861 305.30213 -6280.3345 -529.9835 0 162400 -529.98355 -529.98355 2118.3318 3365.5202 -3356.7592 6346.2345 -529.98355 0 162418 -529.98355 -529.98355 -3979.0032 -4429.9332 -210.67725 -7296.399 -529.98355 0 Loop time of 2.38461 on 1 procs for 328 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.983475051 -529.983549788 -529.983549788 Force two-norm initial, final = 8.6067 7.18652 Force max component initial, final = 6.07496 5.75492 Final line search alpha, max atom move = 1.06057e-07 6.10351e-07 Iterations, force evaluations = 328 7283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9137 | 1.9137 | 1.9137 | 0.0 | 80.25 Neigh | 0.14685 | 0.14685 | 0.14685 | 0.0 | 6.16 Comm | 0.083947 | 0.083947 | 0.083947 | 0.0 | 3.52 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.00 Modify | 0.0033598 | 0.0033598 | 0.0033598 | 0.0 | 0.14 Other | | 0.2367 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 415 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 : 162418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162418 -530.00843 -530.00843 -4050.4909 -4340.5755 -283.76914 -7527.128 -530.00843 0 162500 -530.00843 -530.00843 -17082.154 -9232.1681 -5657.4764 -36356.817 -530.00843 0 162600 -530.00844 -530.00844 -574.18744 -747.34961 -1195.2314 220.01874 -530.00844 0 162700 -530.00844 -530.00844 -4439.005 -3984.1638 -948.68009 -8384.1712 -530.00844 0 162800 -530.00847 -530.00847 -4455.282 -4732.8443 -167.13455 -8465.8671 -530.00847 0 162866 -530.00847 -530.00847 -3762.0424 1007.9136 -5512.6912 -6781.3496 -530.00847 0 Loop time of 3.17575 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 = max force evaluations Energy initial, next-to-last, final = -530.008430289 -530.008469141 -530.008469141 Force two-norm initial, final = 7.27994 7.9018 Force max component initial, final = 5.93693 5.34864 Final line search alpha, max atom move = 1.13983e-07 6.09652e-07 Iterations, force evaluations = 448 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5787 | 2.5787 | 2.5787 | 0.0 | 81.20 Neigh | 0.16649 | 0.16649 | 0.16649 | 0.0 | 5.24 Comm | 0.11044 | 0.11044 | 0.11044 | 0.0 | 3.48 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.0043719 | 0.0043719 | 0.0043719 | 0.0 | 0.14 Other | | 0.3157 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 480 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 : 162866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162866 -530.05693 -530.05693 -4000.4481 931.69934 -5635.8061 -7297.2376 -530.05693 0 162900 -530.05693 -530.05693 -3547.5159 -4862.5669 679.57699 -6459.5578 -530.05693 0 162952 -530.05693 -530.05693 -4033.0871 -4363.656 -218.65115 -7516.954 -530.05693 0 Loop time of 0.606646 on 1 procs for 86 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.056925616 -530.056927633 -530.056927633 Force two-norm initial, final = 8.1956 7.22683 Force max component initial, final = 5.75555 5.92884 Final line search alpha, max atom move = 1.02945e-07 6.10341e-07 Iterations, force evaluations = 86 1929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48408 | 0.48408 | 0.48408 | 0.0 | 79.80 Neigh | 0.041826 | 0.041826 | 0.041826 | 0.0 | 6.89 Comm | 0.021225 | 0.021225 | 0.021225 | 0.0 | 3.50 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.13 Other | | 0.05871 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 124 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 : 162952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162952 -530.12955 -530.12955 20032.32 5496.2044 9202.2547 45398.502 -530.12955 0 163000 -530.12979 -530.12979 -12761.836 -1142.3082 -10017.062 -27126.137 -530.12979 0 163100 -530.13013 -530.13013 -12675.542 -1872.0242 -9180.0884 -26974.514 -530.13013 0 163200 -530.13061 -530.13061 -63235.608 -15543.247 -35480.374 -138683.2 -530.13061 0 163300 -530.20372 -530.20372 -16315.887 -3382.9732 -10544.177 -35020.511 -530.20372 0 163311 -530.20372 -530.20372 -13244.418 -2075.3344 -9438.1207 -28219.8 -530.20372 0 Loop time of 2.35222 on 1 procs for 359 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.129547489 -530.203723194 -530.203723194 Force two-norm initial, final = 39.6307 25.5174 Force max component initial, final = 35.8071 22.2563 Final line search alpha, max atom move = 5.48473e-08 1.2207e-06 Iterations, force evaluations = 359 7333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8516 | 1.8516 | 1.8516 | 0.0 | 78.72 Neigh | 0.18382 | 0.18382 | 0.18382 | 0.0 | 7.81 Comm | 0.085085 | 0.085085 | 0.085085 | 0.0 | 3.62 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Modify | 0.0030918 | 0.0030918 | 0.0030918 | 0.0 | 0.13 Other | | 0.2285 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 533 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 : 163311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163311 -519.90223 -519.90223 -11272972 -8337654.1 -1045488.8 -24435772 -519.90223 0 163400 -524.54731 -524.54731 74522.355 -80831.759 111182.8 193216.03 -524.54731 0 163500 -526.16705 -526.16705 -23159.984 -25674.136 3882.5845 -47688.4 -526.16705 0 163600 -526.1799 -526.1799 84283.173 -28460.343 101889.33 179420.53 -526.1799 0 163700 -526.20572 -526.20572 22253.389 -10361.774 25694.779 51427.161 -526.20572 0 163800 -526.20614 -526.20614 3071.7672 -19803.363 19395.121 9623.5435 -526.20614 0 163875 -526.20624 -526.20624 2217.6987 -20003.869 18915.049 7741.9157 -526.20624 0 Loop time of 3.33887 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 = max force evaluations Energy initial, next-to-last, final = -519.902228845 -526.206244301 -526.206244533 Force two-norm initial, final = 21721.4 25.4426 Force max component initial, final = 19274.7 15.8783 Final line search alpha, max atom move = 6.38467e-07 1.01378e-05 Iterations, force evaluations = 564 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5981 | 2.5981 | 2.5981 | 0.0 | 77.81 Neigh | 0.29322 | 0.29322 | 0.29322 | 0.0 | 8.78 Comm | 0.12116 | 0.12116 | 0.12116 | 0.0 | 3.63 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.0043871 | 0.0043871 | 0.0043871 | 0.0 | 0.13 Other | | 0.3219 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 834 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 : 163875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163875 -523.49427 -523.49427 7489.4682 9442.9541 -6023.485 19048.936 -523.49427 0 163900 -523.49428 -523.49428 7111.4696 9243.2666 -6095.9071 18187.049 -523.49428 0 164000 -523.49434 -523.49434 16276.706 14553.116 -4248.2113 38525.214 -523.49434 0 164100 -523.49579 -523.49579 35328.445 25484.672 -26.708328 80527.371 -523.49579 0 164200 -523.49788 -523.49788 9202.2969 9962.6541 -4612.4209 22256.658 -523.49788 0 164300 -523.49796 -523.49796 9053.0856 9863.102 -4616.1865 21912.341 -523.49796 0 164305 -523.49796 -523.49796 14135.896 12828.408 -3601.5371 33180.816 -523.49796 0 Loop time of 2.65034 on 1 procs for 430 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -523.494273726 -523.497964201 -523.497964201 Force two-norm initial, final = 17.8699 28.8474 Force max component initial, final = 15.0781 26.2588 Final line search alpha, max atom move = 2.80277e-08 7.35972e-07 Iterations, force evaluations = 430 8180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0716 | 2.0716 | 2.0716 | 0.0 | 78.16 Neigh | 0.22742 | 0.22742 | 0.22742 | 0.0 | 8.58 Comm | 0.09499 | 0.09499 | 0.09499 | 0.0 | 3.58 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.0034413 | 0.0034413 | 0.0034413 | 0.0 | 0.13 Other | | 0.2528 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 670 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 : 164305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164305 -523.59774 -523.59774 13989.337 13145.528 -3776.3694 32598.853 -523.59774 0 164400 -523.59778 -523.59778 7150.4695 9148.502 -5129.5648 17432.471 -523.59778 0 164429 -523.59779 -523.59779 9782.8323 10683.556 -4602.6829 23267.624 -523.59779 0 Loop time of 0.819234 on 1 procs for 124 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.597742677 -523.597788711 -523.597788711 Force two-norm initial, final = 28.5277 21.2998 Force max component initial, final = 25.7976 18.4131 Final line search alpha, max atom move = 1.3259e-07 2.44141e-06 Iterations, force evaluations = 124 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64732 | 0.64732 | 0.64732 | 0.0 | 79.02 Neigh | 0.062069 | 0.062069 | 0.062069 | 0.0 | 7.58 Comm | 0.0291 | 0.0291 | 0.0291 | 0.0 | 3.55 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.12 Other | | 0.07972 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 180 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 : 164429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164429 -523.69577 -523.69577 9663.7211 11082.028 -4743.0332 22652.168 -523.69577 0 164500 -523.69579 -523.69579 35050.908 25890.197 328.2956 78934.232 -523.69579 0 164573 -523.69582 -523.69582 10160.159 11362.763 -4630.6996 23748.413 -523.69582 0 Loop time of 0.935066 on 1 procs for 144 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.695771562 -523.695822214 -523.695822214 Force two-norm initial, final = 21.024 21.5975 Force max component initial, final = 17.9261 18.7936 Final line search alpha, max atom move = 1.29906e-07 2.4414e-06 Iterations, force evaluations = 144 2920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74601 | 0.74601 | 0.74601 | 0.0 | 79.78 Neigh | 0.063408 | 0.063408 | 0.063408 | 0.0 | 6.78 Comm | 0.032931 | 0.032931 | 0.032931 | 0.0 | 3.52 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.0012193 | 0.0012193 | 0.0012193 | 0.0 | 0.13 Other | | 0.09148 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 184 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 : 164573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164573 -523.78326 -523.78326 9990.4053 11750.618 -4761.4069 22982.005 -523.78326 0 164600 -523.78327 -523.78327 9266.4181 11324.754 -4903.3913 21377.891 -523.78327 0 164700 -523.78334 -523.78334 10053.393 11772.509 -4729.1325 23116.802 -523.78334 0 164800 -523.78337 -523.78337 21676.151 18548.079 -2401.5762 48881.95 -523.78337 0 164853 -523.7834 -523.7834 9951.7195 11703.148 -4735.3175 22887.328 -523.7834 0 Loop time of 1.90403 on 1 procs for 280 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.783257783 -523.783400059 -523.783400059 Force two-norm initial, final = 21.2198 21.6221 Force max component initial, final = 18.1871 18.1121 Final line search alpha, max atom move = 1.34794e-07 2.44141e-06 Iterations, force evaluations = 280 5679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5107 | 1.5107 | 1.5107 | 0.0 | 79.34 Neigh | 0.1373 | 0.1373 | 0.1373 | 0.0 | 7.21 Comm | 0.067733 | 0.067733 | 0.067733 | 0.0 | 3.56 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.0025067 | 0.0025067 | 0.0025067 | 0.0 | 0.13 Other | | 0.1857 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 391 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164853 -523.85082 -523.85082 10832.844 12070.064 -2272.2002 22700.666 -523.85082 0 164900 -523.85086 -523.85086 -982.97397 5123.4784 -4445.6183 -3626.782 -523.85086 0 165000 -523.85106 -523.85106 11606.33 12259.961 -1246.5336 23805.562 -523.85106 0 165100 -523.85147 -523.85147 -18249.351 -5413.3686 -6651.9427 -42682.743 -523.85147 0 165200 -527.89683 -527.89683 72582.68 22507.394 19934.545 175306.1 -527.89683 0 165300 -527.89741 -527.89741 -29820.666 -28789.91 -9562.0882 -51110 -527.89741 0 165318 -527.89741 -527.89741 -27608.333 -27902.813 -8699.3631 -46222.822 -527.89741 0 Loop time of 3.50869 on 1 procs for 465 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.85081822 -527.897411831 -527.897411831 Force two-norm initial, final = 21.3732 44.1718 Force max component initial, final = 17.9643 36.71 Final line search alpha, max atom move = 1.33011e-07 4.88281e-06 Iterations, force evaluations = 465 8304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7902 | 2.7902 | 2.7902 | 0.0 | 79.52 Neigh | 0.19313 | 0.19313 | 0.19313 | 0.0 | 5.50 Comm | 0.16428 | 0.16428 | 0.16428 | 0.0 | 4.68 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.0037746 | 0.0037746 | 0.0037746 | 0.0 | 0.11 Other | | 0.3572 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 441 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 : 165318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165318 -525.26862 -525.26862 15192204 7171037.3 5969891 32435684 -525.26862 0 165400 -529.69033 -529.69033 -54562.267 -31872.781 -27605.009 -104209.01 -529.69033 0 165488 -529.6967 -529.6967 -16919.694 -13528.264 -13023.65 -24207.167 -529.6967 0 Loop time of 0.859295 on 1 procs for 170 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.268618281 -529.69669961 -529.69669961 Force two-norm initial, final = 28085.3 24.6161 Force max component initial, final = 25715.6 19.1762 Final line search alpha, max atom move = 2.54629e-07 4.88281e-06 Iterations, force evaluations = 170 2656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67674 | 0.67674 | 0.67674 | 0.0 | 78.76 Neigh | 0.067932 | 0.067932 | 0.067932 | 0.0 | 7.91 Comm | 0.031219 | 0.031219 | 0.031219 | 0.0 | 3.63 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.13 Other | | 0.08226 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 202 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 : 165488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165488 -518.13146 -518.13146 26774616 18888404 -1180675.8 62616119 -518.13146 0 165500 -523.83094 -523.83094 513584.44 -83876.74 494953.35 1129676.7 -523.83094 0 165600 -529.87287 -529.87287 -16545.666 3474.2589 -7444.7978 -45666.459 -529.87287 0 165621 -529.87287 -529.87287 -14882.12 4134.929 -6695.2952 -42085.995 -529.87287 0 Loop time of 0.671516 on 1 procs for 133 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -518.131463793 -529.872867421 -529.872867421 Force two-norm initial, final = 52849.1 39.6682 Force max component initial, final = 49612.6 33.3265 Final line search alpha, max atom move = 1.46514e-07 4.8828e-06 Iterations, force evaluations = 133 2063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52792 | 0.52792 | 0.52792 | 0.0 | 78.62 Neigh | 0.054477 | 0.054477 | 0.054477 | 0.0 | 8.11 Comm | 0.023739 | 0.023739 | 0.023739 | 0.0 | 3.54 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.12 Other | | 0.06453 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 159 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165621 -527.91776 -527.91776 3844.7667 27969.227 -35700.36 19265.433 -527.91776 0 165700 -527.9179 -527.9179 5105.4812 12329.834 -18345.533 21332.142 -527.9179 0 165800 -527.91845 -527.91845 -5494.7357 -6070.2623 -8787.9663 -1625.9786 -527.91845 0 165900 -527.91857 -527.91857 -35936.765 -31012.816 -7663.9525 -69133.528 -527.91857 0 165969 -527.91883 -527.91883 -154510.33 -92220.736 -39719.321 -331590.93 -527.91883 0 Loop time of 1.96968 on 1 procs for 348 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.917762223 -527.918825546 -527.918825546 Force two-norm initial, final = 39.2944 279.119 Force max component initial, final = 28.2804 262.624 Final line search alpha, max atom move = 7.43696e-08 1.95312e-05 Iterations, force evaluations = 348 6056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5853 | 1.5853 | 1.5853 | 0.0 | 80.48 Neigh | 0.11796 | 0.11796 | 0.11796 | 0.0 | 5.99 Comm | 0.068941 | 0.068941 | 0.068941 | 0.0 | 3.50 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.0026464 | 0.0026464 | 0.0026464 | 0.0 | 0.13 Other | | 0.1948 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 342 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 : 165969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165969 -527.84943 -527.84943 -154367.03 -92316.845 -39718.217 -331066.01 -527.84943 0 166000 -527.84946 -527.84946 -29112.379 -25504.517 -7887.4318 -53945.187 -527.84946 0 166013 -527.84946 -527.84946 -27097.377 -24700.684 -7099.9943 -49491.454 -527.84946 0 Loop time of 0.294449 on 1 procs for 44 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.84943313 -527.849464644 -527.849464644 Force two-norm initial, final = 278.753 44.9628 Force max component initial, final = 262.216 39.199 Final line search alpha, max atom move = 1.24565e-07 4.88281e-06 Iterations, force evaluations = 44 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23003 | 0.23003 | 0.23003 | 0.0 | 78.12 Neigh | 0.029122 | 0.029122 | 0.029122 | 0.0 | 9.89 Comm | 0.009799 | 0.009799 | 0.009799 | 0.0 | 3.33 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.12 Other | | 0.02513 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 80 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 : 166013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166013 -527.74698 -527.74698 -26829.237 -24845.832 -7030.0827 -48611.796 -527.74698 0 166100 -527.74716 -527.74716 -5542.9792 -6199.8004 -8844.7581 -1584.3792 -527.74716 0 166200 -527.74754 -527.74754 5600.5733 -3219.5215 -2901.5164 22922.758 -527.74754 0 166300 -527.74872 -527.74872 -3630.5922 -1178.8769 -11668.979 1956.0792 -527.74872 0 166400 -527.74888 -527.74888 -18547.572 -12510.153 -11937.723 -31194.841 -527.74888 0 166500 -527.74956 -527.74956 -27745.828 -28213.242 -2748.8952 -52275.347 -527.74956 0 166579 -527.7496 -527.7496 3954.8311 293.49441 -6618.7236 18189.722 -527.7496 0 Loop time of 3.19991 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.746982527 -527.749603865 -527.749604047 Force two-norm initial, final = 44.4024 15.8047 Force max component initial, final = 38.5023 14.4001 Final line search alpha, max atom move = 2.79556e-07 4.02562e-06 Iterations, force evaluations = 566 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5784 | 2.5784 | 2.5784 | 0.0 | 80.58 Neigh | 0.19198 | 0.19198 | 0.19198 | 0.0 | 6.00 Comm | 0.11193 | 0.11193 | 0.11193 | 0.0 | 3.50 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.00 Modify | 0.0043116 | 0.0043116 | 0.0043116 | 0.0 | 0.13 Other | | 0.3132 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 556 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 : 166579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166579 -527.62019 -527.62019 19194.57 16440.192 13275.25 27868.267 -527.62019 0 166600 -527.62023 -527.62023 -18362.654 -9954.2996 11534.551 -56668.214 -527.62023 0 166623 -527.62025 -527.62025 -21686.898 -1734.0067 411.29954 -63737.986 -527.62025 0 Loop time of 0.278124 on 1 procs for 44 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.6201903 -527.620248272 -527.620248272 Force two-norm initial, final = 28.3669 51.996 Force max component initial, final = 22.0639 50.463 Final line search alpha, max atom move = 9.67603e-08 4.88281e-06 Iterations, force evaluations = 44 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21616 | 0.21616 | 0.21616 | 0.0 | 77.72 Neigh | 0.024394 | 0.024394 | 0.024394 | 0.0 | 8.77 Comm | 0.0098889 | 0.0098889 | 0.0098889 | 0.0 | 3.56 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.12 Other | | 0.02733 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 70 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 : 166623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166623 -527.47359 -527.47359 -36841.669 -18998.735 -20141.784 -71384.488 -527.47359 0 166700 -527.47366 -527.47366 3856.5411 -3616.5724 -3371.7508 18557.946 -527.47366 0 166800 -527.47371 -527.47371 -3763.9465 -8331.5009 -4616.8351 1656.4966 -527.47371 0 166900 -527.47381 -527.47381 8941.8759 -40467.667 38221.027 29072.268 -527.47381 0 167000 -527.474 -527.474 -36627.116 -21118.253 -17615.418 -71147.677 -527.474 0 167100 -527.47422 -527.47422 -98965.337 -51589.115 -36123.711 -209183.19 -527.47422 0 167179 -527.47425 -527.47425 -8830.1335 -11405.537 -5226.1435 -9858.7196 -527.47425 0 Loop time of 3.21537 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 = max force evaluations Energy initial, next-to-last, final = -527.473593942 -527.474247106 -527.474247122 Force two-norm initial, final = 61.6905 12.935 Force max component initial, final = 56.5169 9.02968 Final line search alpha, max atom move = 2.58403e-07 2.3333e-06 Iterations, force evaluations = 556 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5644 | 2.5644 | 2.5644 | 0.0 | 79.75 Neigh | 0.21984 | 0.21984 | 0.21984 | 0.0 | 6.84 Comm | 0.11426 | 0.11426 | 0.11426 | 0.0 | 3.55 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.0042658 | 0.0042658 | 0.0042658 | 0.0 | 0.13 Other | | 0.3125 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 639 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 : 167179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167179 -527.31812 -527.31812 -8429.9525 -11694.485 -5094.0894 -8501.2828 -527.31812 0 167200 -527.31813 -527.31813 -34074.594 -13304.348 -23850.976 -65068.459 -527.31813 0 167300 -527.31989 -527.31989 108831.72 114794.16 -39298.657 250999.64 -527.31989 0 167400 -527.32005 -527.32005 -87837.173 -37293.925 -41149.245 -185068.35 -527.32005 0 167500 -527.32367 -527.32367 11935.625 4385.6134 -1710.3724 33131.633 -527.32367 0 167600 -527.32368 -527.32368 -31418.023 -21100.008 -10255.572 -62898.489 -527.32368 0 167700 -527.32387 -527.32387 -9601.4014 -9601.5898 -4454.4745 -14748.14 -527.32387 0 167731 -527.32387 -527.32387 -8961.3905 -9449.1723 -4099.2163 -13335.783 -527.32387 0 Loop time of 3.29904 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 = max force evaluations Energy initial, next-to-last, final = -527.318123723 -527.323874718 -527.323874718 Force two-norm initial, final = 12.4935 13.6952 Force max component initial, final = 9.25789 10.5445 Final line search alpha, max atom move = 2.31524e-07 2.4413e-06 Iterations, force evaluations = 552 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6226 | 2.6226 | 2.6226 | 0.0 | 79.50 Neigh | 0.22996 | 0.22996 | 0.22996 | 0.0 | 6.97 Comm | 0.11734 | 0.11734 | 0.11734 | 0.0 | 3.56 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.0042439 | 0.0042439 | 0.0042439 | 0.0 | 0.13 Other | | 0.3247 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 654 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 : 167731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167731 -527.16648 -527.16648 -8709.2822 -9972.741 -4108.0471 -12047.059 -527.16648 0 167800 -527.16652 -527.16652 -81309.63 -54587.086 -16423.551 -172918.25 -527.16652 0 167900 -527.16813 -527.16813 -31215.136 -20062.822 -10518.242 -63064.344 -527.16813 0 168000 -527.16816 -527.16816 -7755.8636 -9571.992 -2489.4728 -11206.126 -527.16816 0 168072 -527.16821 -527.16821 -25680.114 -22027.913 -4033.7175 -50978.711 -527.16821 0 Loop time of 1.98815 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 = -527.166480578 -527.168206525 -527.168206525 Force two-norm initial, final = 13.2197 45.1002 Force max component initial, final = 9.5275 40.2999 Final line search alpha, max atom move = 1.21162e-07 4.88281e-06 Iterations, force evaluations = 341 6195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5886 | 1.5886 | 1.5886 | 0.0 | 79.90 Neigh | 0.13269 | 0.13269 | 0.13269 | 0.0 | 6.67 Comm | 0.07015 | 0.07015 | 0.07015 | 0.0 | 3.53 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.0027604 | 0.0027604 | 0.0027604 | 0.0 | 0.14 Other | | 0.1939 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 386 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 : 168072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168072 -527.01828 -527.01828 -25461.097 -22523.419 -4106.4705 -49753.4 -527.01828 0 168100 -527.01828 -527.01828 -8145.6537 -9478.8527 -3604.9551 -11353.153 -527.01828 0 168114 -527.01828 -527.01828 -8085.1122 -9454.4358 -3581.6719 -11219.229 -527.01828 0 Loop time of 0.269974 on 1 procs for 42 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 = -527.018278076 -527.018280122 -527.018280122 Force two-norm initial, final = 44.4143 12.504 Force max component initial, final = 39.3342 8.86974 Final line search alpha, max atom move = 2.75251e-07 2.4414e-06 Iterations, force evaluations = 42 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20619 | 0.20619 | 0.20619 | 0.0 | 76.37 Neigh | 0.027531 | 0.027531 | 0.027531 | 0.0 | 10.20 Comm | 0.0099418 | 0.0099418 | 0.0099418 | 0.0 | 3.68 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.13 Other | | 0.02594 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 76 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168114 -526.88591 -526.88591 -7831.236 -9750.7147 -3653.7842 -10089.209 -526.88591 0 168200 -526.88595 -526.88595 -12673.539 -5347.1757 -11944.833 -20728.607 -526.88595 0 168300 -526.88602 -526.88602 -37131.404 -18494.162 -17966.66 -74933.39 -526.88602 0 168400 -526.88626 -526.88626 -12721.213 -1585.2469 -15606.354 -20972.038 -526.88626 0 168500 -526.8863 -526.8863 -8687.9429 -9850.5544 -3975.9586 -12237.316 -526.8863 0 168600 -526.88633 -526.88633 -25719.815 -14137.129 -13131.553 -49890.764 -526.88633 0 168660 -526.88971 -526.88971 -10930.823 -7160.3733 -5939.9967 -19692.1 -526.88971 0 Loop time of 3.29085 on 1 procs for 546 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.885907761 -526.88971303 -526.88971303 Force two-norm initial, final = 12.1136 17.8289 Force max component initial, final = 7.97636 15.5541 Final line search alpha, max atom move = 1.56961e-07 2.44139e-06 Iterations, force evaluations = 546 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6313 | 2.6313 | 2.6313 | 0.0 | 79.96 Neigh | 0.21548 | 0.21548 | 0.21548 | 0.0 | 6.55 Comm | 0.1161 | 0.1161 | 0.1161 | 0.0 | 3.53 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.0043786 | 0.0043786 | 0.0043786 | 0.0 | 0.13 Other | | 0.3234 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 608 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 : 168660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168660 -526.7844 -526.7844 -10640.562 -7197.3743 -5993.7506 -18730.56 -526.7844 0 168700 -526.78442 -526.78442 -7295.2382 -8347.9258 -2151.7302 -11386.058 -526.78442 0 168800 -526.78462 -526.78462 -21618.099 -11248.628 -10433.458 -43172.21 -526.78462 0 168814 -526.78462 -526.78462 -8505.2611 -8242.0072 -3083.0496 -14190.726 -526.78462 0 Loop time of 1.29714 on 1 procs for 154 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.784401568 -526.784619086 -526.784619086 Force two-norm initial, final = 17.2356 13.9374 Force max component initial, final = 14.7972 11.2102 Final line search alpha, max atom move = 2.17785e-07 2.4414e-06 Iterations, force evaluations = 154 2838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0059 | 1.0059 | 1.0059 | 0.0 | 77.55 Neigh | 0.11899 | 0.11899 | 0.11899 | 0.0 | 9.17 Comm | 0.042624 | 0.042624 | 0.042624 | 0.0 | 3.29 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.0012958 | 0.0012958 | 0.0012958 | 0.0 | 0.10 Other | | 0.1283 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 201 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 : 168814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168814 -526.71275 -526.71275 -8253.7979 -8141.0105 -3122.7042 -13497.679 -526.71275 0 168900 -526.71277 -526.71277 -3667.5539 -13542.149 6014.643 -3475.1559 -526.71277 0 168979 -526.71281 -526.71281 -9427.2075 -8067.6323 -4089.289 -16124.701 -526.71281 0 Loop time of 1.67706 on 1 procs for 165 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.712752269 -526.712814635 -526.712814635 Force two-norm initial, final = 13.5126 15.3675 Force max component initial, final = 10.6628 12.7379 Final line search alpha, max atom move = 1.91665e-07 2.4414e-06 Iterations, force evaluations = 165 3084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3282 | 1.3282 | 1.3282 | 0.0 | 79.20 Neigh | 0.14323 | 0.14323 | 0.14323 | 0.0 | 8.54 Comm | 0.039627 | 0.039627 | 0.039627 | 0.0 | 2.36 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0015302 | 0.0015302 | 0.0015302 | 0.0 | 0.09 Other | | 0.1645 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 207 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 : 168979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168979 -526.67508 -526.67508 -9349.3841 -8121.1074 -4123.4799 -15803.565 -526.67508 0 169000 -526.67509 -526.67509 -9948.2702 -8378.1701 -4332.1801 -17134.46 -526.67509 0 169100 -526.6751 -526.6751 -8059.0714 -8372.3169 -2830.3071 -12974.59 -526.6751 0 169200 -526.67511 -526.67511 -2084.6971 -5973.7461 -520.32258 239.97744 -526.67511 0 169300 -526.67513 -526.67513 -52025.344 -20414.676 -25468.434 -110192.92 -526.67513 0 169400 -526.67515 -526.67515 -8053.1333 -8353.4272 -2815.6215 -12990.351 -526.67515 0 169403 -526.67515 -526.67515 -8053.1232 -8353.4233 -2815.6175 -12990.329 -526.67515 0 Loop time of 2.76758 on 1 procs for 424 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.675081242 -526.67514826 -526.67514826 Force two-norm initial, final = 15.2022 13.2763 Force max component initial, final = 12.4842 10.2617 Final line search alpha, max atom move = 2.37913e-07 2.44141e-06 Iterations, force evaluations = 424 8057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1967 | 2.1967 | 2.1967 | 0.0 | 79.37 Neigh | 0.18973 | 0.18973 | 0.18973 | 0.0 | 6.86 Comm | 0.09868 | 0.09868 | 0.09868 | 0.0 | 3.57 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.0036769 | 0.0036769 | 0.0036769 | 0.0 | 0.13 Other | | 0.2787 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 520 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 : 169403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169403 -526.66932 -526.66932 -8064.7563 -8366.7796 -2841.2169 -12986.272 -526.66932 0 169500 -526.66934 -526.66934 3910.1261 -9232.7247 7557.598 13405.505 -526.66934 0 169600 -526.66941 -526.66941 -13594.943 -11972.879 -3508.0919 -25303.86 -526.66941 0 169700 -526.66946 -526.66946 10319.158 -2608.4564 5984.5402 27581.389 -526.66946 0 169800 -526.66958 -526.66958 -9981.5675 -7829.9204 -4744.7301 -17370.052 -526.66958 0 169900 -526.6696 -526.6696 -13208.5 -9062.3693 -6039.7931 -24523.338 -526.6696 0 169943 -526.6696 -526.6696 -3679.2193 481.57469 -8173.2837 -3345.9488 -526.6696 0 Loop time of 3.46481 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 = max force evaluations Energy initial, next-to-last, final = -526.669318905 -526.669603624 -526.66960378 Force two-norm initial, final = 13.2846 8.63583 Force max component initial, final = 10.2586 6.45641 Final line search alpha, max atom move = 6.19233e-08 3.99803e-07 Iterations, force evaluations = 540 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7498 | 2.7498 | 2.7498 | 0.0 | 79.36 Neigh | 0.23099 | 0.23099 | 0.23099 | 0.0 | 6.67 Comm | 0.1245 | 0.1245 | 0.1245 | 0.0 | 3.59 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.0047631 | 0.0047631 | 0.0047631 | 0.0 | 0.14 Other | | 0.3547 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 633 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 : 169943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169943 -521.14458 -521.14458 -3517383.1 -1091657 -1758245.3 -7702247.1 -521.14458 0 170000 -523.44632 -523.44632 51886.42 17127.119 19909.91 118622.23 -523.44632 0 170100 -523.447 -523.447 -27049.308 11978.072 -37679.365 -55446.632 -523.447 0 170200 -523.4473 -523.4473 10048.167 16577.902 -12667.394 26233.993 -523.4473 0 170300 -525.79256 -525.79256 -655098.36 -211924.12 -286980.07 -1466390.9 -525.79256 0 170400 -525.8115 -525.8115 21564.329 9884.9662 10807.694 44000.329 -525.8115 0 170500 -525.81348 -525.81348 32215.275 14332.458 13781.83 68531.538 -525.81348 0 170506 -525.81348 -525.81348 -10075.923 -2029.2369 -3573.9417 -24624.59 -525.81348 0 Loop time of 3.41631 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 = max force evaluations Energy initial, next-to-last, final = -521.144579036 -525.813484533 -525.813484933 Force two-norm initial, final = 6631.07 21.178 Force max component initial, final = 6084.15 19.4129 Final line search alpha, max atom move = 6.35943e-06 0.000123455 Iterations, force evaluations = 563 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7433 | 2.7433 | 2.7433 | 0.0 | 80.30 Neigh | 0.1925 | 0.1925 | 0.1925 | 0.0 | 5.63 Comm | 0.12204 | 0.12204 | 0.12204 | 0.0 | 3.57 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.0047357 | 0.0047357 | 0.0047357 | 0.0 | 0.14 Other | | 0.3536 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 527 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 : 170506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170506 -524.806 -524.806 -57445.259 -18325.026 -27000.029 -127010.72 -524.806 0 170600 -527.28755 -527.28755 2929.364 5364.7287 236.30474 3187.0585 -527.28755 0 170700 -527.28765 -527.28765 -21368.429 -7400.441 -6250.0033 -50454.844 -527.28765 0 170800 -527.28779 -527.28779 -11974.394 4657.4548 -10995.321 -29585.316 -527.28779 0 170900 -527.28788 -527.28788 -24884.192 -6006.4485 -10559.477 -58086.651 -527.28788 0 170943 -527.28792 -527.28792 6900.0166 3985.9613 4559.6391 12154.449 -527.28792 0 Loop time of 2.75682 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 = -524.805995895 -527.287924763 -527.287924763 Force two-norm initial, final = 106.694 11.7473 Force max component initial, final = 100.134 9.58008 Final line search alpha, max atom move = 2.54842e-07 2.44141e-06 Iterations, force evaluations = 437 8200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2449 | 2.2449 | 2.2449 | 0.0 | 81.43 Neigh | 0.1222 | 0.1222 | 0.1222 | 0.0 | 4.43 Comm | 0.09691 | 0.09691 | 0.09691 | 0.0 | 3.52 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.003891 | 0.003891 | 0.003891 | 0.0 | 0.14 Other | | 0.2888 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 334 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 : 170943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170943 -526.50437 -526.50437 7525.7327 4374.0597 5072.3642 13130.774 -526.50437 0 171000 -526.50473 -526.50473 32.265958 3447.9847 -180.32596 -3170.8608 -526.50473 0 171100 -526.50483 -526.50483 2132.8703 4604.0403 351.19231 1443.3783 -526.50483 0 171200 -526.505 -526.505 -32792.889 -9019.7454 -13730.765 -75628.158 -526.505 0 171300 -526.5051 -526.5051 24436.843 9733.4021 12465.068 51112.058 -526.5051 0 171310 -526.5051 -526.5051 13646.125 5699.7189 8005.651 27233.004 -526.5051 0 Loop time of 2.24727 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 = -526.504373246 -526.505100947 -526.505100947 Force two-norm initial, final = 12.5435 23.3881 Force max component initial, final = 10.3419 21.4518 Final line search alpha, max atom move = 2.27618e-07 4.88281e-06 Iterations, force evaluations = 367 7018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8117 | 1.8117 | 1.8117 | 0.0 | 80.62 Neigh | 0.12399 | 0.12399 | 0.12399 | 0.0 | 5.52 Comm | 0.079618 | 0.079618 | 0.079618 | 0.0 | 3.54 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.00 Modify | 0.0030439 | 0.0030439 | 0.0030439 | 0.0 | 0.14 Other | | 0.2288 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 351 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 : 171310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171310 -526.60876 -526.60876 -28659.121 -27552.953 6668.4013 -65092.812 -526.60876 0 171400 -526.62949 -526.62949 132356.83 51186.105 54442.321 291442.06 -526.62949 0 171500 -526.63171 -526.63171 -59407.84 6159.1056 -51048.607 -133334.02 -526.63171 0 171600 -526.63225 -526.63225 18869.347 8861.3535 8057.8097 39688.877 -526.63225 0 171700 -526.63247 -526.63247 -18789.706 -5689.0679 -6181.2243 -44498.825 -526.63247 0 171800 -526.63264 -526.63264 11591.488 2675.6161 9553.4752 22545.372 -526.63264 0 171842 -526.63266 -526.63266 2586.9678 -101.06008 5258.8387 2603.1246 -526.63266 0 Loop time of 3.29403 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 = max force evaluations Energy initial, next-to-last, final = -526.608757443 -526.632662237 -526.632663183 Force two-norm initial, final = 61.1107 6.94271 Force max component initial, final = 51.2733 4.14218 Final line search alpha, max atom move = 8.96925e-07 3.71523e-06 Iterations, force evaluations = 532 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.645 | 2.645 | 2.645 | 0.0 | 80.30 Neigh | 0.19064 | 0.19064 | 0.19064 | 0.0 | 5.79 Comm | 0.11755 | 0.11755 | 0.11755 | 0.0 | 3.57 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.0044587 | 0.0044587 | 0.0044587 | 0.0 | 0.14 Other | | 0.3362 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 542 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 : 171842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171842 -526.77029 -526.77029 10505.338 6840.2838 5592.7793 19082.952 -526.77029 0 171900 -526.77038 -526.77038 11367.952 5746.2879 7288.6712 21068.898 -526.77038 0 172000 -526.77049 -526.77049 16335.08 8529.4068 8362.9935 32112.84 -526.77049 0 172100 -526.77092 -526.77092 -104974.71 -47882.724 -31788.224 -235253.18 -526.77092 0 172200 -526.77108 -526.77108 14134.976 6943.2743 7664.7974 27796.857 -526.77108 0 172300 -526.77215 -526.77215 -176.61524 3762.2675 -1791.4399 -2500.6734 -526.77215 0 172372 -526.77218 -526.77218 3936.3619 18562.788 -13304.795 6551.0928 -526.77218 0 Loop time of 3.90487 on 1 procs for 530 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.770285273 -526.772180086 -526.772180167 Force two-norm initial, final = 16.8213 23.8927 Force max component initial, final = 15.0311 14.6247 Final line search alpha, max atom move = 3.12819e-08 4.57489e-07 Iterations, force evaluations = 530 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1625 | 3.1625 | 3.1625 | 0.0 | 80.99 Neigh | 0.169 | 0.169 | 0.169 | 0.0 | 4.33 Comm | 0.12461 | 0.12461 | 0.12461 | 0.0 | 3.19 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.00 Modify | 0.0049736 | 0.0049736 | 0.0049736 | 0.0 | 0.13 Other | | 0.4437 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 447 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 : 172372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172372 -526.92593 -526.92593 3814.6308 19181.865 -13269.413 5531.4412 -526.92593 0 172400 -526.92594 -526.92594 8984.9344 4042.3772 6198.7095 16713.717 -526.92594 0 172500 -526.92622 -526.92622 2374.4821 4266.5807 415.50245 2441.3632 -526.92622 0 172600 -526.92627 -526.92627 13214.489 5951.6274 7188.6696 26503.169 -526.92627 0 172700 -527.66128 -527.66128 -612075.51 -483298.38 -1013.3238 -1351914.8 -527.66128 0 172800 -527.66297 -527.66297 17685.522 -19727.937 39132.084 33652.419 -527.66297 0 172880 -527.66304 -527.66304 -4542.4969 -8331.4636 9571.5453 -14867.572 -527.66304 0 Loop time of 3.64285 on 1 procs for 508 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.92592629 -527.663043315 -527.663043315 Force two-norm initial, final = 24.0015 17.6908 Force max component initial, final = 15.1167 11.714 Final line search alpha, max atom move = 1.04206e-07 1.22067e-06 Iterations, force evaluations = 508 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9256 | 2.9256 | 2.9256 | 0.0 | 80.31 Neigh | 0.21882 | 0.21882 | 0.21882 | 0.0 | 6.01 Comm | 0.12315 | 0.12315 | 0.12315 | 0.0 | 3.38 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.0047646 | 0.0047646 | 0.0047646 | 0.0 | 0.13 Other | | 0.3704 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 528 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 : 172880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172880 -527.82115 -527.82115 -4854.7771 -7939.019 9478.2431 -16103.555 -527.82115 0 172900 -527.82116 -527.82116 -3909.7886 1068.5277 1227.6491 -14025.543 -527.82116 0 172940 -527.82116 -527.82116 -6247.4442 -2503.8819 2916.9176 -19155.368 -527.82116 0 Loop time of 0.415908 on 1 procs for 60 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.821151253 -527.82116426 -527.82116426 Force two-norm initial, final = 18.1682 16.4468 Force max component initial, final = 12.6704 15.0716 Final line search alpha, max atom move = 8.09938e-08 1.2207e-06 Iterations, force evaluations = 60 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32703 | 0.32703 | 0.32703 | 0.0 | 78.63 Neigh | 0.031386 | 0.031386 | 0.031386 | 0.0 | 7.55 Comm | 0.015201 | 0.015201 | 0.015201 | 0.0 | 3.65 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.14 Other | | 0.04167 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 86 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 : 172940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172940 -527.97652 -527.97652 -6723.6853 -2324.2342 2747.2705 -20594.092 -527.97652 0 173000 -527.97658 -527.97658 -4046.2585 -280.74467 2809.6942 -14667.725 -527.97658 0 173085 -527.97658 -527.97658 -3362.5927 26.372754 3041.6472 -13155.798 -527.97658 0 Loop time of 1.12438 on 1 procs for 145 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.976521521 -527.976577596 -527.976577596 Force two-norm initial, final = 17.4341 12.111 Force max component initial, final = 16.2035 10.3511 Final line search alpha, max atom move = 1.17918e-07 1.22058e-06 Iterations, force evaluations = 145 2979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.864 | 0.864 | 0.864 | 0.0 | 76.84 Neigh | 0.10225 | 0.10225 | 0.10225 | 0.0 | 9.09 Comm | 0.042102 | 0.042102 | 0.042102 | 0.0 | 3.74 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.0015495 | 0.0015495 | 0.0015495 | 0.0 | 0.14 Other | | 0.1145 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 270 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 : 173085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173085 -528.12099 -528.12099 -3866.2494 154.30491 2910.0819 -14663.135 -528.12099 0 173100 -528.121 -528.121 2895.8099 -21939.035 29824.077 802.38763 -528.121 0 173200 -528.12106 -528.12106 -23434.014 -14094.11 1582.5443 -57790.477 -528.12106 0 173300 -528.12118 -528.12118 -29276.599 -75574.224 57458.485 -69714.058 -528.12118 0 173400 -528.1213 -528.1213 -37981.103 -15155.191 -8634.9973 -90153.122 -528.1213 0 173500 -528.12144 -528.12144 -24776.486 490.18185 -13845.329 -60974.312 -528.12144 0 173595 -528.12157 -528.12157 -5811.3667 -2075.6106 3356.7103 -18715.2 -528.12157 0 Loop time of 3.3365 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 = max force evaluations Energy initial, next-to-last, final = -528.120985042 -528.121567276 -528.121567279 Force two-norm initial, final = 13.1027 16.0234 Force max component initial, final = 11.5371 14.7264 Final line search alpha, max atom move = 8.15224e-08 1.20053e-06 Iterations, force evaluations = 510 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6381 | 2.6381 | 2.6381 | 0.0 | 79.07 Neigh | 0.23345 | 0.23345 | 0.23345 | 0.0 | 7.00 Comm | 0.12141 | 0.12141 | 0.12141 | 0.0 | 3.64 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.0045493 | 0.0045493 | 0.0045493 | 0.0 | 0.14 Other | | 0.3389 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 672 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 : 173595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173595 -528.24477 -528.24477 -6289.2544 -1996.572 3289.5914 -20160.782 -528.24477 0 173600 -528.24477 -528.24477 -5142.1147 -1473.4906 3671.2624 -17624.116 -528.24477 0 173700 -528.24612 -528.24612 -32131.534 390482.04 -407034.21 -79842.43 -528.24612 0 173755 -528.24836 -528.24836 -7941.1585 -6839.2867 5410.4203 -22394.609 -528.24836 0 Loop time of 1.06451 on 1 procs for 160 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.244772369 -528.248363034 -528.248363034 Force two-norm initial, final = 17.0547 19.6158 Force max component initial, final = 15.8637 17.6291 Final line search alpha, max atom move = 6.92421e-08 1.22068e-06 Iterations, force evaluations = 160 3186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82432 | 0.82432 | 0.82432 | 0.0 | 77.44 Neigh | 0.094181 | 0.094181 | 0.094181 | 0.0 | 8.85 Comm | 0.039241 | 0.039241 | 0.039241 | 0.0 | 3.69 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.0013864 | 0.0013864 | 0.0013864 | 0.0 | 0.13 Other | | 0.1053 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 274 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 : 173755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173755 -528.34127 -528.34127 -8326.3174 -6820.3207 5412.6291 -23571.261 -528.34127 0 173800 -528.34142 -528.34142 -20507.336 9618.718 -21346.173 -49794.553 -528.34142 0 173820 -528.34144 -528.34144 -40203.735 -15753.589 -10905.456 -93952.162 -528.34144 0 Loop time of 0.446485 on 1 procs for 65 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.341268153 -528.341441824 -528.341441824 Force two-norm initial, final = 20.4473 76.7854 Force max component initial, final = 18.554 73.9551 Final line search alpha, max atom move = 3.3012e-08 2.44141e-06 Iterations, force evaluations = 65 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34504 | 0.34504 | 0.34504 | 0.0 | 77.28 Neigh | 0.039682 | 0.039682 | 0.039682 | 0.0 | 8.89 Comm | 0.016816 | 0.016816 | 0.016816 | 0.0 | 3.77 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.13 Other | | 0.04433 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 112 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 : 173820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173820 -523.86889 -523.86889 -8818913.3 -1301651 -20042427 -5112662.1 -523.86889 0 173900 -528.33193 -528.33193 -223095.25 -41913.573 269907.18 -897279.35 -528.33193 0 174000 -530.31523 -530.31523 -153142.96 -48226.245 -186426.26 -224776.37 -530.31523 0 174071 -530.31705 -530.31705 -8650.6624 -2635.1282 -9063.6779 -14253.181 -530.31705 0 Loop time of 1.4551 on 1 procs for 251 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 = -523.868886006 -530.317049707 -530.317049707 Force two-norm initial, final = 16527.1 14.3192 Force max component initial, final = 15776.5 11.2044 Final line search alpha, max atom move = 1.08948e-07 1.2207e-06 Iterations, force evaluations = 251 4200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.142 | 1.142 | 1.142 | 0.0 | 78.48 Neigh | 0.10582 | 0.10582 | 0.10582 | 0.0 | 7.27 Comm | 0.05425 | 0.05425 | 0.05425 | 0.0 | 3.73 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.0019951 | 0.0019951 | 0.0019951 | 0.0 | 0.14 Other | | 0.151 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3479 ave 3479 max 3479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 292 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 : 174071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174071 -520.75764 -520.75764 9451959.2 3495650.7 4704684.9 20155542 -520.75764 0 174100 -524.75297 -524.75297 25301.046 1352.5033 30997.991 43552.644 -524.75297 0 174200 -524.75314 -524.75314 9629.8669 8993.8038 9287.9411 10607.856 -524.75314 0 174300 -524.75328 -524.75328 -3366.5901 2726.356 5009.9035 -17836.03 -524.75328 0 174400 -524.75372 -524.75372 3540.2594 6443.7855 6562.9392 -2385.9465 -524.75372 0 174500 -524.75419 -524.75419 8619.6599 9140.4942 7656.3081 9062.1775 -524.75419 0 174585 -524.75574 -524.75574 25312.645 17956.154 11264.514 46717.268 -524.75574 0 Loop time of 3.54241 on 1 procs for 514 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -520.757644509 -524.755739112 -524.755739117 Force two-norm initial, final = 16955.5 50.1399 Force max component initial, final = 15847.2 36.7691 Final line search alpha, max atom move = 6.62403e-08 2.4356e-06 Iterations, force evaluations = 514 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8011 | 2.8011 | 2.8011 | 0.0 | 79.07 Neigh | 0.2408 | 0.2408 | 0.2408 | 0.0 | 6.80 Comm | 0.13513 | 0.13513 | 0.13513 | 0.0 | 3.81 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.0046825 | 0.0046825 | 0.0046825 | 0.0 | 0.13 Other | | 0.3605 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 662 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 : 174585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174585 -523.8533 -523.8533 242035.04 90239.947 119334 516531.16 -523.8533 0 174600 -523.85786 -523.85786 -128461.55 -86199.225 5720.6821 -304906.12 -523.85786 0 174700 -523.90635 -523.90635 1053161 612051.75 242920.9 2304510.3 -523.90635 0 174800 -523.93376 -523.93376 20465.973 5278.116 18451.208 37668.595 -523.93376 0 174871 -523.93394 -523.93394 27221.068 18407.646 11745.947 51509.612 -523.93394 0 Loop time of 1.68613 on 1 procs for 286 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.853300418 -523.933942304 -523.933942304 Force two-norm initial, final = 443.241 50.176 Force max component initial, final = 406.999 40.5903 Final line search alpha, max atom move = 6.01476e-08 2.44141e-06 Iterations, force evaluations = 286 5440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3234 | 1.3234 | 1.3234 | 0.0 | 78.49 Neigh | 0.13348 | 0.13348 | 0.13348 | 0.0 | 7.92 Comm | 0.062146 | 0.062146 | 0.062146 | 0.0 | 3.69 Output | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.00 Modify | 0.002265 | 0.002265 | 0.002265 | 0.0 | 0.13 Other | | 0.1648 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 415 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174871 -523.8032 -523.8032 35901.084 20955.712 16218.631 70528.908 -523.8032 0 174900 -523.80321 -523.80321 24612.812 23073.258 5361.3387 45403.838 -523.80321 0 175000 -523.80331 -523.80331 -12015.137 -2953.7964 2322.7805 -35414.395 -523.80331 0 175100 -523.80349 -523.80349 29609.291 20660.225 11427.525 56740.124 -523.80349 0 175200 -523.8058 -523.8058 18466.693 13576.073 8096.0165 33727.99 -523.8058 0 175300 -528.32995 -528.32995 18896.828 -16135.161 20424.623 52401.023 -528.32995 0 175373 -528.33068 -528.33068 -13492.591 -11968.467 -8726.2359 -19783.071 -528.33068 0 Loop time of 3.51738 on 1 procs for 502 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.803195117 -528.330683325 -528.330683325 Force two-norm initial, final = 63.7334 20.3316 Force max component initial, final = 55.5794 15.6721 Final line search alpha, max atom move = 7.78901e-08 1.2207e-06 Iterations, force evaluations = 502 9614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7833 | 2.7833 | 2.7833 | 0.0 | 79.13 Neigh | 0.20793 | 0.20793 | 0.20793 | 0.0 | 5.91 Comm | 0.12763 | 0.12763 | 0.12763 | 0.0 | 3.63 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.004184 | 0.004184 | 0.004184 | 0.0 | 0.12 Other | | 0.3942 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 579 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 : 175373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175373 -528.2473 -528.2473 -13331.299 -12355.39 -8554.8743 -19083.634 -528.2473 0 175400 -528.24734 -528.24734 -52375.28 -37180.624 -14846.708 -105098.51 -528.24734 0 175500 -528.24824 -528.24824 28090.82 -22769.437 34200.917 72840.979 -528.24824 0 175600 -528.24857 -528.24857 -13404.063 -19701.01 -1154.4307 -19356.748 -528.24857 0 175636 -528.24859 -528.24859 -12003.438 -10795.238 -8645.994 -16569.084 -528.24859 0 Loop time of 1.92087 on 1 procs for 263 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.247296762 -528.248590775 -528.248590775 Force two-norm initial, final = 20.0024 19.1807 Force max component initial, final = 15.0859 13.0961 Final line search alpha, max atom move = 9.32113e-08 1.2207e-06 Iterations, force evaluations = 263 4868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5796 | 1.5796 | 1.5796 | 0.0 | 82.23 Neigh | 0.078042 | 0.078042 | 0.078042 | 0.0 | 4.06 Comm | 0.073216 | 0.073216 | 0.073216 | 0.0 | 3.81 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.0022604 | 0.0022604 | 0.0022604 | 0.0 | 0.12 Other | | 0.1877 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 214 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 : 175636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175636 -528.14774 -528.14774 -11747.43 -11139.387 -8474.1043 -15628.799 -528.14774 0 175700 -528.14789 -528.14789 46746.026 449.9951 26070.672 113717.41 -528.14789 0 175800 -528.14837 -528.14837 -11612.855 -16209.167 -3151.7684 -15477.629 -528.14837 0 175900 -528.15161 -528.15161 -66122.607 14919.033 -74939.946 -138346.91 -528.15161 0 175937 -528.15176 -528.15176 -36980.296 -10467.999 -27727.659 -72745.231 -528.15176 0 Loop time of 2.09568 on 1 procs for 301 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.147743456 -528.151759319 -528.151759319 Force two-norm initial, final = 18.7604 63.8869 Force max component initial, final = 12.3532 57.4719 Final line search alpha, max atom move = 4.248e-08 2.4414e-06 Iterations, force evaluations = 301 5415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7225 | 1.7225 | 1.7225 | 0.0 | 82.19 Neigh | 0.11974 | 0.11974 | 0.11974 | 0.0 | 5.71 Comm | 0.07072 | 0.07072 | 0.07072 | 0.0 | 3.37 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.0024402 | 0.0024402 | 0.0024402 | 0.0 | 0.12 Other | | 0.1802 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 283 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 : 175937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175937 -528.07336 -528.07336 -36607.159 -10267.814 -27784.01 -71769.652 -528.07336 0 176000 -528.07346 -528.07346 -28464.884 -19909.258 -11706.436 -53778.958 -528.07346 0 176100 -528.07459 -528.07459 -8585.7725 -27040.503 11184.502 -9901.3164 -528.07459 0 176200 -528.07506 -528.07506 -140009 -66315.45 -53072.787 -300638.76 -528.07506 0 176300 -528.07685 -528.07685 -82755.12 -195184.49 118826.21 -171907.09 -528.07685 0 176400 -528.07877 -528.07877 -238.95975 -13254.417 5525.8911 7011.6471 -528.07877 0 176470 -528.07885 -528.07885 -13496.691 -14150.189 -3946.3254 -22393.56 -528.07885 0 Loop time of 3.54998 on 1 procs for 533 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.073357404 -528.078852578 -528.078852625 Force two-norm initial, final = 63.1935 21.9031 Force max component initial, final = 56.7056 17.683 Final line search alpha, max atom move = 9.6193e-08 1.70098e-06 Iterations, force evaluations = 533 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8233 | 2.8233 | 2.8233 | 0.0 | 79.53 Neigh | 0.20436 | 0.20436 | 0.20436 | 0.0 | 5.76 Comm | 0.12275 | 0.12275 | 0.12275 | 0.0 | 3.46 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.0047348 | 0.0047348 | 0.0047348 | 0.0 | 0.13 Other | | 0.3947 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 530 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 : 176470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176470 -527.95854 -527.95854 -13163.151 -14435.813 -3806.1049 -21247.535 -527.95854 0 176500 -527.95856 -527.95856 -2338.0079 -5358.1497 -4233.6714 2577.7973 -527.95856 0 176600 -527.96032 -527.96032 -54404.445 -26497.45 -23661.463 -113054.42 -527.96032 0 176700 -527.96037 -527.96037 768.0958 -2916.737 -3624.8209 8845.8453 -527.96037 0 176800 -527.96048 -527.96048 -19167.879 -21751.308 -730.17654 -35022.153 -527.96048 0 176900 -527.96064 -527.96064 -13021.507 -13911.776 -3543.5884 -21609.158 -527.96064 0 177000 -527.96359 -527.96359 -11225.07 -6321.1322 -8625.5911 -18728.486 -527.96359 0 177003 -527.96359 -527.96359 18499.811 -4905.2604 13773.738 46630.955 -527.96359 0 Loop time of 2.97085 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 = max force evaluations Energy initial, next-to-last, final = -527.958539154 -527.963586569 -527.963587205 Force two-norm initial, final = 21.2918 39.4184 Force max component initial, final = 16.7797 36.8035 Final line search alpha, max atom move = 1.61992e-08 5.96186e-07 Iterations, force evaluations = 533 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3805 | 2.3805 | 2.3805 | 0.0 | 80.13 Neigh | 0.18917 | 0.18917 | 0.18917 | 0.0 | 6.37 Comm | 0.10701 | 0.10701 | 0.10701 | 0.0 | 3.60 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.00 Modify | 0.0039752 | 0.0039752 | 0.0039752 | 0.0 | 0.13 Other | | 0.2901 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 595 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 : 177003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177003 -527.84501 -527.84501 18794.884 -5263.8097 13887.301 47761.161 -527.84501 0 177100 -527.84659 -527.84659 -23320.081 -12789.589 -11345.826 -45824.828 -527.84659 0 177168 -527.84661 -527.84661 -17601.185 -12481.06 -7046.5848 -33275.909 -527.84661 0 Loop time of 0.914193 on 1 procs for 165 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 = -527.845011347 -527.846607219 -527.846607219 Force two-norm initial, final = 40.3155 29.1852 Force max component initial, final = 37.6994 26.2587 Final line search alpha, max atom move = 4.37693e-09 1.14932e-07 Iterations, force evaluations = 165 3095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74253 | 0.74253 | 0.74253 | 0.0 | 81.22 Neigh | 0.046167 | 0.046167 | 0.046167 | 0.0 | 5.05 Comm | 0.032764 | 0.032764 | 0.032764 | 0.0 | 3.58 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.0013449 | 0.0013449 | 0.0013449 | 0.0 | 0.15 Other | | 0.09133 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 141 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 : 177168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177168 -527.73543 -527.73543 -15586.318 -9328.1416 -6228.9173 -31201.895 -527.73543 0 177200 -527.73543 -527.73543 -9677.3502 -4040.744 -6770.6764 -18220.63 -527.73543 0 177300 -527.73546 -527.73546 -2955.4999 -3540.7332 -2011.4085 -3314.358 -527.73546 0 177400 -527.73654 -527.73654 13593.595 2883.2282 2632.8147 35264.741 -527.73654 0 177500 -527.73824 -527.73824 3374.227 -1193.5887 85.981209 11230.288 -527.73824 0 177600 -527.73832 -527.73832 -3940.4587 -3670.3808 -3214.6865 -4936.3088 -527.73832 0 177689 -527.73841 -527.73841 -551.03988 -2880.4497 -1189.2295 2416.5596 -527.73841 0 Loop time of 3.11376 on 1 procs for 521 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.735430814 -527.738411639 -527.738411675 Force two-norm initial, final = 26.8406 3.73072 Force max component initial, final = 24.6233 2.27282 Final line search alpha, max atom move = 8.40635e-07 1.91061e-06 Iterations, force evaluations = 521 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5106 | 2.5106 | 2.5106 | 0.0 | 80.63 Neigh | 0.16828 | 0.16828 | 0.16828 | 0.0 | 5.40 Comm | 0.11558 | 0.11558 | 0.11558 | 0.0 | 3.71 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.0043488 | 0.0043488 | 0.0043488 | 0.0 | 0.14 Other | | 0.3148 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 489 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 : 177689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177689 -527.64281 -527.64281 -215.75679 -2995.6891 -1088.5817 3437.0004 -527.64281 0 177700 -527.64281 -527.64281 252.26492 -1849.2154 -1856.8213 4462.8314 -527.64281 0 177800 -527.6429 -527.6429 -3596.1503 -9757.5252 3078.3901 -4109.3158 -527.6429 0 177887 -527.64292 -527.64292 -9017.912 -1985.946 -8926.7538 -16141.036 -527.64292 0 Loop time of 1.14554 on 1 procs for 198 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.642807579 -527.642917433 -527.642917433 Force two-norm initial, final = 4.32605 15.3551 Force max component initial, final = 2.71069 12.7297 Final line search alpha, max atom move = 9.58942e-08 1.2207e-06 Iterations, force evaluations = 198 3887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94093 | 0.94093 | 0.94093 | 0.0 | 82.14 Neigh | 0.047874 | 0.047874 | 0.047874 | 0.0 | 4.18 Comm | 0.039834 | 0.039834 | 0.039834 | 0.0 | 3.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.0015752 | 0.0015752 | 0.0015752 | 0.0 | 0.14 Other | | 0.1153 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 146 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 : 177887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177887 -527.57086 -527.57086 -8655.5783 -1890.688 -8826.9459 -15249.101 -527.57086 0 177900 -527.57086 -527.57086 -779.99814 -2700.063 -1820.9807 2181.0493 -527.57086 0 178000 -527.57093 -527.57093 72740.121 -15708.314 68462.118 165466.56 -527.57093 0 178100 -527.57119 -527.57119 17200.584 5171.95 4785.235 41644.568 -527.57119 0 178200 -527.57132 -527.57132 -1466.8685 -1960.4911 -2708.4905 268.37609 -527.57132 0 178300 -527.57161 -527.57161 -7563.7505 -5325.9155 -3937.928 -13427.408 -527.57161 0 178400 -527.57215 -527.57215 -28312.579 -23578.962 -1320.9521 -60037.823 -527.57215 0 178403 -527.57215 -527.57215 -45798.857 -23999.543 -14980.276 -98416.753 -527.57215 0 Loop time of 3.19779 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.5708561 -527.572152199 -527.572153561 Force two-norm initial, final = 14.7585 82.286 Force max component initial, final = 12.0263 77.5896 Final line search alpha, max atom move = 1.15789e-06 8.98399e-05 Iterations, force evaluations = 516 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5659 | 2.5659 | 2.5659 | 0.0 | 80.24 Neigh | 0.18878 | 0.18878 | 0.18878 | 0.0 | 5.90 Comm | 0.11515 | 0.11515 | 0.11515 | 0.0 | 3.60 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.00 Modify | 0.0045643 | 0.0045643 | 0.0045643 | 0.0 | 0.14 Other | | 0.3233 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 545 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 : 178403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178403 -527.52672 -527.52672 -45577.598 -24020.262 -14911.639 -97800.891 -527.52672 0 178500 -527.52684 -527.52684 1860.7636 -820.24945 -602.88154 7005.4217 -527.52684 0 178600 -527.52688 -527.52688 37025.166 -13351.634 39192.955 85234.178 -527.52688 0 178700 -527.52709 -527.52709 -78717.128 -42647.892 -22347.176 -171156.32 -527.52709 0 178800 -527.52712 -527.52712 -2144.1735 -2722.9842 -1639.1076 -2070.4285 -527.52712 0 178900 -527.52713 -527.52713 -2565.5341 -1849.9213 -2817.8092 -3028.8718 -527.52713 0 Loop time of 3.22734 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.526719009 -527.527126897 -527.527126897 Force two-norm initial, final = 81.8331 4.68831 Force max component initial, final = 77.111 2.38787 Final line search alpha, max atom move = 2.55604e-07 6.1035e-07 Iterations, force evaluations = 497 10020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6132 | 2.6132 | 2.6132 | 0.0 | 80.97 Neigh | 0.16367 | 0.16367 | 0.16367 | 0.0 | 5.07 Comm | 0.11447 | 0.11447 | 0.11447 | 0.0 | 3.55 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.00 Modify | 0.0045438 | 0.0045438 | 0.0045438 | 0.0 | 0.14 Other | | 0.3314 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 460 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 : 178900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178900 -527.50687 -527.50687 16869.307 44130.147 -1637.2437 8115.0164 -527.50687 0 179000 -527.51174 -527.51174 -18154.918 -9917.4266 -12286.667 -32260.66 -527.51174 0 179100 -527.51178 -527.51178 25344.062 7540.8932 8609.7521 59881.541 -527.51178 0 179200 -527.51181 -527.51181 -4447.0379 -4238.4812 -741.58662 -8361.0459 -527.51181 0 179300 -527.51183 -527.51183 -33173.469 -18204.744 -9021.6241 -72294.039 -527.51183 0 179400 -527.51187 -527.51187 -25222.539 5914.7055 -26832.041 -54750.281 -527.51187 0 179414 -527.51187 -527.51187 -24178.368 6380.5416 -26471.971 -52443.675 -527.51187 0 Loop time of 3.3434 on 1 procs for 514 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.506871663 -527.511873513 -527.511873514 Force two-norm initial, final = 36.1764 54.3532 Force max component initial, final = 34.7918 41.3553 Final line search alpha, max atom move = 5.90037e-08 2.44011e-06 Iterations, force evaluations = 514 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6652 | 2.6652 | 2.6652 | 0.0 | 79.72 Neigh | 0.21547 | 0.21547 | 0.21547 | 0.0 | 6.44 Comm | 0.11736 | 0.11736 | 0.11736 | 0.0 | 3.51 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00457 | 0.00457 | 0.00457 | 0.0 | 0.14 Other | | 0.3407 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 559 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 : 179414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179414 -527.5109 -527.5109 -26076.197 1884.6983 -26605.222 -53508.066 -527.5109 0 179463 -527.51093 -527.51093 -10767.607 -3613.3617 -8398.8879 -20290.57 -527.51093 0 Loop time of 0.308072 on 1 procs for 49 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.510898513 -527.510926538 -527.510926538 Force two-norm initial, final = 54.8088 18.5218 Force max component initial, final = 42.1934 16 Final line search alpha, max atom move = 7.62941e-08 1.2207e-06 Iterations, force evaluations = 49 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24763 | 0.24763 | 0.24763 | 0.0 | 80.38 Neigh | 0.01849 | 0.01849 | 0.01849 | 0.0 | 6.00 Comm | 0.010787 | 0.010787 | 0.010787 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.13 Other | | 0.03075 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 51 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179463 -527.53968 -527.53968 -10849.484 -3499.351 -8464.3203 -20584.781 -527.53968 0 179500 -527.53968 -527.53968 -18912.436 -11829.86 -6450.081 -38457.367 -527.53968 0 179600 -527.5398 -527.5398 -5601.9744 -5895.6835 -1760.1559 -9150.0839 -527.5398 0 179700 -527.53984 -527.53984 -24294.704 6041.9774 -28657.798 -50268.292 -527.53984 0 179800 -527.53988 -527.53988 -3272.0759 -6716.254 905.34753 -4005.3212 -527.53988 0 179900 -527.53998 -527.53998 -47405.771 -11636.708 -28293.017 -102287.59 -527.53998 0 179970 -527.54021 -527.54021 -11067.776 -2508.0858 -9208.2276 -21487.015 -527.54021 0 Loop time of 3.24117 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 = max force evaluations Energy initial, next-to-last, final = -527.539678449 -527.540207153 -527.540207604 Force two-norm initial, final = 18.717 19.3788 Force max component initial, final = 16.232 16.9412 Final line search alpha, max atom move = 2.86423e-08 4.85235e-07 Iterations, force evaluations = 507 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6339 | 2.6339 | 2.6339 | 0.0 | 81.26 Neigh | 0.16537 | 0.16537 | 0.16537 | 0.0 | 5.10 Comm | 0.11306 | 0.11306 | 0.11306 | 0.0 | 3.49 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.00 Modify | 0.0043867 | 0.0043867 | 0.0043867 | 0.0 | 0.14 Other | | 0.3243 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 472 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 : 179970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179970 -527.59444 -527.59444 -11316.287 -2565.7631 -9311.8584 -22071.241 -527.59444 0 180000 -527.59444 -527.59444 -3130.0788 -2601.9339 -2736.5206 -4051.782 -527.59444 0 180002 -527.59444 -527.59444 -3125.6047 -2599.9255 -2734.9934 -4041.895 -527.59444 0 Loop time of 0.194184 on 1 procs for 32 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 = -527.594438592 -527.594440291 -527.594440291 Force two-norm initial, final = 19.8007 5.24646 Force max component initial, final = 17.4024 3.18689 Final line search alpha, max atom move = 1.91472e-07 6.10201e-07 Iterations, force evaluations = 32 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15419 | 0.15419 | 0.15419 | 0.0 | 79.41 Neigh | 0.014735 | 0.014735 | 0.014735 | 0.0 | 7.59 Comm | 0.0068402 | 0.0068402 | 0.0068402 | 0.0 | 3.52 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.01 Modify | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.13 Other | | 0.01815 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 46 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180002 -528.46763 -528.46763 -4115792.3 -8162608.7 -1704990.9 -2479777.2 -528.46763 0 180100 -528.768 -528.768 732232.49 405338.87 -34820.222 1826178.8 -528.768 0 180200 -528.77715 -528.77715 -46049.267 64658.575 -40289.364 -162517.01 -528.77715 0 180300 -528.7814 -528.7814 4960.4679 2221.1978 -1094.8321 13755.038 -528.7814 0 180400 -528.78161 -528.78161 -6731.8285 -6638.3577 -2280.2908 -11276.837 -528.78161 0 180500 -528.78176 -528.78176 1716.8026 2565.2401 -283.76925 2868.9368 -528.78176 0 180528 -528.78177 -528.78177 -6726.1929 -2960.8853 -3098.2916 -14119.402 -528.78177 0 Loop time of 3.34239 on 1 procs for 526 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -528.467625727 -528.781767393 -528.781767393 Force two-norm initial, final = 6929.61 12.276 Force max component initial, final = 6435.93 11.1316 Final line search alpha, max atom move = 1.6545e-08 1.84172e-07 Iterations, force evaluations = 526 9404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6775 | 2.6775 | 2.6775 | 0.0 | 80.11 Neigh | 0.22557 | 0.22557 | 0.22557 | 0.0 | 6.75 Comm | 0.11954 | 0.11954 | 0.11954 | 0.0 | 3.58 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.00 Modify | 0.0044961 | 0.0044961 | 0.0044961 | 0.0 | 0.13 Other | | 0.3152 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 601 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 : 180528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180528 -527.76463 -527.76463 -96050.215 -44177.45 -40278.02 -203695.18 -527.76463 0 180600 -527.77013 -527.77013 -68979.618 -38022.58 -23265.17 -145651.1 -527.77013 0 180700 -527.77416 -527.77416 -8833.3671 -19261.961 8198.5554 -15436.695 -527.77416 0 180800 -527.77468 -527.77468 -28222.693 -19603.263 -6030.203 -59034.614 -527.77468 0 180900 -527.77475 -527.77475 -10774.166 -15516.765 3806.7501 -20612.483 -527.77475 0 181000 -527.77485 -527.77485 24512.834 -19772.24 35767.295 57543.448 -527.77485 0 181055 -527.7749 -527.7749 21680.68 15115.87 -548.40856 50474.578 -527.7749 0 Loop time of 3.36834 on 1 procs for 527 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.764626076 -527.774903932 -527.774904046 Force two-norm initial, final = 175.066 43.8496 Force max component initial, final = 160.594 39.7911 Final line search alpha, max atom move = 1.37972e-07 5.49005e-06 Iterations, force evaluations = 527 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.716 | 2.716 | 2.716 | 0.0 | 80.63 Neigh | 0.18473 | 0.18473 | 0.18473 | 0.0 | 5.48 Comm | 0.12861 | 0.12861 | 0.12861 | 0.0 | 3.82 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.00 Modify | 0.0045803 | 0.0045803 | 0.0045803 | 0.0 | 0.14 Other | | 0.3343 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 519 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 : 181055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181055 -527.87921 -527.87921 33531.207 20853.147 4386.5686 75353.905 -527.87921 0 181100 -527.87927 -527.87927 -44373.486 -17302.621 -19485.85 -96331.986 -527.87927 0 181195 -527.87928 -527.87928 -4687.7914 -3105.4766 -1938.9211 -9018.9764 -527.87928 0 Loop time of 0.972279 on 1 procs for 140 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 = -527.879207424 -527.879282803 -527.879282803 Force two-norm initial, final = 63.1467 8.24226 Force max component initial, final = 59.4039 7.10978 Final line search alpha, max atom move = 1.81984e-07 1.29387e-06 Iterations, force evaluations = 140 2826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76808 | 0.76808 | 0.76808 | 0.0 | 79.00 Neigh | 0.070942 | 0.070942 | 0.070942 | 0.0 | 7.30 Comm | 0.035418 | 0.035418 | 0.035418 | 0.0 | 3.64 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.0013437 | 0.0013437 | 0.0013437 | 0.0 | 0.14 Other | | 0.09647 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 196 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 : 181195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181195 -527.99315 -527.99315 -4847.318 -2738.4876 -2063.4925 -9739.9738 -527.99315 0 181200 -527.99315 -527.99315 -11284.902 -4559.4401 -5291.9696 -24003.295 -527.99315 0 181300 -527.99316 -527.99316 -630.69363 -266.68844 -1172.8907 -452.50176 -527.99316 0 181360 -527.99319 -527.99319 -7765.45 -6680.2062 -770.90171 -15845.242 -527.99319 0 Loop time of 1.17917 on 1 procs for 165 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.993150781 -527.993190271 -527.993190271 Force two-norm initial, final = 8.65072 22.3915 Force max component initial, final = 7.67821 12.491 Final line search alpha, max atom move = 9.77269e-08 1.2207e-06 Iterations, force evaluations = 165 3465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93857 | 0.93857 | 0.93857 | 0.0 | 79.60 Neigh | 0.078632 | 0.078632 | 0.078632 | 0.0 | 6.67 Comm | 0.041925 | 0.041925 | 0.041925 | 0.0 | 3.56 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.0015984 | 0.0015984 | 0.0015984 | 0.0 | 0.14 Other | | 0.1184 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 218 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 : 181360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181360 -528.10747 -528.10747 -7952.1114 -6319.0693 -892.22387 -16645.041 -528.10747 0 181400 -528.10748 -528.10748 -2505.8995 -1769.2896 -695.29109 -5053.1179 -528.10748 0 181500 -528.10749 -528.10749 1694.7155 -141.34234 941.27272 4284.216 -528.10749 0 181600 -528.10749 -528.10749 -8026.7932 -4106.3588 -2765.2501 -17208.771 -528.10749 0 181700 -528.1075 -528.1075 -2145.3657 -176.64672 -2035.113 -4224.3372 -528.1075 0 181800 -528.10798 -528.10798 -9924.5875 -3282.3471 -4729.5823 -21761.833 -528.10798 0 181834 -528.10798 -528.10798 -576.70172 -283.81349 -368.6733 -1077.6184 -528.10798 0 Loop time of 3.42376 on 1 procs for 474 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.107473386 -528.107978714 -528.107978733 Force two-norm initial, final = 22.6806 1.92426 Force max component initial, final = 13.1215 0.900145 Final line search alpha, max atom move = 3.69209e-07 3.32342e-07 Iterations, force evaluations = 474 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6554 | 2.6554 | 2.6554 | 0.0 | 77.56 Neigh | 0.30826 | 0.30826 | 0.30826 | 0.0 | 9.00 Comm | 0.12492 | 0.12492 | 0.12492 | 0.0 | 3.65 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.0046332 | 0.0046332 | 0.0046332 | 0.0 | 0.14 Other | | 0.3305 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 879 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181834 -528.21425 -528.21425 18493.451 1539.8654 44898.686 9041.8004 -528.21425 0 181900 -528.21475 -528.21475 -485329.65 -224096.16 -122751.03 -1109141.8 -528.21475 0 182000 -528.28798 -528.28798 -1622.2593 -19273.525 -13110.324 27517.071 -528.28798 0 182034 -528.28804 -528.28804 -8587.5239 -561.68989 -4989.025 -20211.857 -528.28804 0 Loop time of 1.15614 on 1 procs for 200 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.214247356 -528.288044433 -528.288044433 Force two-norm initial, final = 36.62 17.0921 Force max component initial, final = 35.3925 15.9497 Final line search alpha, max atom move = 7.65346e-08 1.2207e-06 Iterations, force evaluations = 200 3555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91479 | 0.91479 | 0.91479 | 0.0 | 79.12 Neigh | 0.086851 | 0.086851 | 0.086851 | 0.0 | 7.51 Comm | 0.041727 | 0.041727 | 0.041727 | 0.0 | 3.61 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.0016584 | 0.0016584 | 0.0016584 | 0.0 | 0.14 Other | | 0.1111 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 256 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 : 182034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182034 -524.52411 -524.52411 -7473814.2 -717529.43 -17513921 -4189992.6 -524.52411 0 182100 -527.42917 -527.42917 560599.36 129967.85 265002 1286828.2 -527.42917 0 182200 -527.43614 -527.43614 -1111.739 -8999.9318 -14901.441 20566.155 -527.43614 0 182300 -527.43847 -527.43847 -125382.71 -62085.603 -103064.52 -210998.01 -527.43847 0 182400 -527.44219 -527.44219 -14217.009 -26533.26 -13679.129 -2438.6377 -527.44219 0 182500 -527.44496 -527.44496 -16746.951 -18986.759 -11426.696 -19827.4 -527.44496 0 182533 -527.44738 -527.44738 -95923.032 -86384.537 86294.361 -287678.92 -527.44738 0 Loop time of 2.95215 on 1 procs for 499 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.524111414 -527.447382033 -527.447382033 Force two-norm initial, final = 14385.1 253.257 Force max component initial, final = 13818.1 226.878 Final line search alpha, max atom move = 2.15218e-08 4.88281e-06 Iterations, force evaluations = 499 8692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3753 | 2.3753 | 2.3753 | 0.0 | 80.46 Neigh | 0.17024 | 0.17024 | 0.17024 | 0.0 | 5.77 Comm | 0.10436 | 0.10436 | 0.10436 | 0.0 | 3.54 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.0041478 | 0.0041478 | 0.0041478 | 0.0 | 0.14 Other | | 0.298 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 471 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 : 182533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182533 -526.47725 -526.47725 -143716.18 -91544.938 -24178.252 -315425.34 -526.47725 0 182600 -526.47892 -526.47892 -36873.852 -56855.824 24783.433 -78549.164 -526.47892 0 182659 -526.47929 -526.47929 -33828.83 -30000.636 438.49926 -71924.354 -526.47929 0 Loop time of 0.80045 on 1 procs for 126 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 = -526.477251227 -526.479285505 -526.479285505 Force two-norm initial, final = 263.883 64.7853 Force max component initial, final = 248.765 56.7238 Final line search alpha, max atom move = 4.30403e-08 2.44141e-06 Iterations, force evaluations = 126 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64418 | 0.64418 | 0.64418 | 0.0 | 80.48 Neigh | 0.043261 | 0.043261 | 0.043261 | 0.0 | 5.40 Comm | 0.028545 | 0.028545 | 0.028545 | 0.0 | 3.57 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.14 Other | | 0.0833 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 115 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182659 -506.92335 -506.92335 11595629 8108557.6 1727265.2 24951065 -506.92335 0 182700 -519.99749 -519.99749 -97050.13 4008.6987 -69262.475 -225896.61 -519.99749 0 182800 -525.67595 -525.67595 -47595.075 -31818.166 -18297.617 -92669.443 -525.67595 0 182900 -525.67759 -525.67759 39510.655 -3043.1872 24836.614 96738.539 -525.67759 0 183000 -525.67808 -525.67808 -134380.32 -83140.286 -34434.581 -285566.09 -525.67808 0 183100 -525.68255 -525.68255 118314.67 56983.929 29095.223 268864.86 -525.68255 0 183200 -525.68439 -525.68439 -74982.894 -53916.141 -15582.218 -155450.32 -525.68439 0 183220 -525.68442 -525.68442 -77892.473 -64561.4 -7508.5015 -161607.52 -525.68442 0 Loop time of 3.26334 on 1 procs for 561 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -506.923350173 -525.684424098 -525.68442413 Force two-norm initial, final = 21509 140.377 Force max component initial, final = 19677.9 127.833 Final line search alpha, max atom move = 8.84421e-09 1.13058e-06 Iterations, force evaluations = 561 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6394 | 2.6394 | 2.6394 | 0.0 | 80.88 Neigh | 0.17434 | 0.17434 | 0.17434 | 0.0 | 5.34 Comm | 0.11477 | 0.11477 | 0.11477 | 0.0 | 3.52 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.0051467 | 0.0051467 | 0.0051467 | 0.0 | 0.16 Other | | 0.3296 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 490 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 : 183220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183220 -525.68595 -525.68595 4528766.9 1763511.5 1895204.1 9927585 -525.68595 0 183300 -526.67585 -526.67585 -361561.14 460018.8 -750124.37 -794577.85 -526.67585 0 183400 -527.68785 -527.68785 -19249.506 -2387.1802 -22878.523 -32482.813 -527.68785 0 183500 -527.68899 -527.68899 -13990.192 -24468.726 3354.1591 -20856.009 -527.68899 0 183600 -527.69 -527.69 11429.926 -5546.9269 4888.7012 34948.004 -527.69 0 183700 -527.69029 -527.69029 -1215.0899 -12688.938 1927.6373 7116.031 -527.69029 0 183759 -527.69115 -527.69115 -504453.59 -229717.56 -183429.5 -1100213.7 -527.69115 0 Loop time of 3.3763 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 = max force evaluations Energy initial, next-to-last, final = -525.685949863 -527.690883399 -527.691152886 Force two-norm initial, final = 8496.41 913.474 Force max component initial, final = 7872.74 872.385 Final line search alpha, max atom move = 6.20377e-08 5.41208e-05 Iterations, force evaluations = 539 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7043 | 2.7043 | 2.7043 | 0.0 | 80.10 Neigh | 0.20731 | 0.20731 | 0.20731 | 0.0 | 6.14 Comm | 0.12075 | 0.12075 | 0.12075 | 0.0 | 3.58 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.0047202 | 0.0047202 | 0.0047202 | 0.0 | 0.14 Other | | 0.3391 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 579 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 : 183759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183759 -524.49253 -524.49253 -371940.42 -177277.57 -128222.69 -810321.01 -524.49253 0 183800 -524.49302 -524.49302 -4696.861 -33725.739 20150.284 -515.12747 -524.49302 0 183900 -526.18078 -526.18078 -187729.68 -55360.217 -85824.922 -422003.91 -526.18078 0 184000 -526.27565 -526.27565 -22526.026 12919.193 -24301.981 -56195.288 -526.27565 0 184100 -526.27594 -526.27594 47062.703 26609.081 15975.837 98603.191 -526.27594 0 184200 -526.27671 -526.27671 -2794.4315 2464.7331 1723.8682 -12571.896 -526.27671 0 184222 -526.27671 -526.27671 -2652.9288 2536.6959 1763.5464 -12259.029 -526.27671 0 Loop time of 2.75141 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.49252652 -526.276706345 -526.276706345 Force two-norm initial, final = 677.6 10.0868 Force max component initial, final = 642.637 9.66771 Final line search alpha, max atom move = 1.26266e-07 1.2207e-06 Iterations, force evaluations = 463 8437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1993 | 2.1993 | 2.1993 | 0.0 | 79.93 Neigh | 0.18094 | 0.18094 | 0.18094 | 0.0 | 6.58 Comm | 0.097743 | 0.097743 | 0.097743 | 0.0 | 3.55 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.00 Modify | 0.0037241 | 0.0037241 | 0.0037241 | 0.0 | 0.14 Other | | 0.2696 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 524 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 : 184222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184222 -520.10869 -520.10869 -24093981 -27900531 -30822441 -13558970 -520.10869 0 184300 -529.1601 -529.1601 -305743.17 -24249.164 125326.06 -1018306.4 -529.1601 0 184400 -529.16663 -529.16663 -6815.2923 -9791.5708 -15994.783 5340.4769 -529.16663 0 184425 -529.16666 -529.16666 -35739.462 -18121.31 -13290.518 -75806.558 -529.16666 0 Loop time of 1.05557 on 1 procs for 203 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.108690654 -529.16665662 -529.16665662 Force two-norm initial, final = 35192.1 64.0613 Force max component initial, final = 24327.7 59.854 Final line search alpha, max atom move = 4.07893e-08 2.4414e-06 Iterations, force evaluations = 203 3494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84505 | 0.84505 | 0.84505 | 0.0 | 80.06 Neigh | 0.072629 | 0.072629 | 0.072629 | 0.0 | 6.88 Comm | 0.036939 | 0.036939 | 0.036939 | 0.0 | 3.50 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.0014005 | 0.0014005 | 0.0014005 | 0.0 | 0.13 Other | | 0.09951 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 227 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 : 184425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184425 -526.08322 -526.08322 -30298.705 -12411.936 -6668.4586 -71815.721 -526.08322 0 184500 -526.08324 -526.08324 -20401.355 -474.99291 -10678.992 -50050.081 -526.08324 0 184505 -526.08324 -526.08324 -20399.578 -474.10513 -10678.477 -50046.151 -526.08324 0 Loop time of 0.510247 on 1 procs for 80 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 = -526.083223824 -526.083242816 -526.083242816 Force two-norm initial, final = 58.8068 41.7463 Force max component initial, final = 56.6998 39.5125 Final line search alpha, max atom move = 6.1788e-08 2.4414e-06 Iterations, force evaluations = 80 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40624 | 0.40624 | 0.40624 | 0.0 | 79.62 Neigh | 0.03864 | 0.03864 | 0.03864 | 0.0 | 7.57 Comm | 0.017669 | 0.017669 | 0.017669 | 0.0 | 3.46 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.12 Other | | 0.04707 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 120 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184505 -525.95276 -525.95276 -19979.515 -637.63088 -10479.704 -48821.211 -525.95276 0 184600 -525.95277 -525.95277 -3511.2022 -9591.4784 11080.124 -12022.252 -525.95277 0 184700 -525.95283 -525.95283 1111.3436 2943.0291 2346.8333 -1955.8317 -525.95283 0 184737 -525.95288 -525.95288 -5353.6136 -383.75624 504.32739 -16181.412 -525.95288 0 Loop time of 1.36607 on 1 procs for 232 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 = -525.952756792 -525.952883566 -525.952883566 Force two-norm initial, final = 40.8062 13.0132 Force max component initial, final = 38.5454 12.7762 Final line search alpha, max atom move = 9.55454e-08 1.2207e-06 Iterations, force evaluations = 232 4528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1134 | 1.1134 | 1.1134 | 0.0 | 81.50 Neigh | 0.071059 | 0.071059 | 0.071059 | 0.0 | 5.20 Comm | 0.047285 | 0.047285 | 0.047285 | 0.0 | 3.46 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.0018096 | 0.0018096 | 0.0018096 | 0.0 | 0.13 Other | | 0.1325 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 214 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 : 184737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184737 -525.81271 -525.81271 -4965.166 -629.22286 634.15464 -14900.43 -525.81271 0 184800 -525.81276 -525.81276 562.25939 3114.7002 1180.4094 -2608.3314 -525.81276 0 184900 -525.81278 -525.81278 -49708.625 -24589.58 -10829.922 -113706.37 -525.81278 0 185000 -525.81297 -525.81297 2623.914 4345.6077 1313.416 2212.7182 -525.81297 0 185011 -525.81297 -525.81297 -6041.9055 -6578.6066 5455.6591 -17002.769 -525.81297 0 Loop time of 1.69286 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 = -525.812711445 -525.812972832 -525.812972832 Force two-norm initial, final = 12.0594 16.0735 Force max component initial, final = 11.7646 13.426 Final line search alpha, max atom move = 9.09209e-08 1.2207e-06 Iterations, force evaluations = 274 5420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3607 | 1.3607 | 1.3607 | 0.0 | 80.38 Neigh | 0.10506 | 0.10506 | 0.10506 | 0.0 | 6.21 Comm | 0.060572 | 0.060572 | 0.060572 | 0.0 | 3.58 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.0022779 | 0.0022779 | 0.0022779 | 0.0 | 0.13 Other | | 0.1642 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 308 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 : 185011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185011 -525.67192 -525.67192 -5790.7815 -7037.6088 5455.3837 -15790.119 -525.67192 0 185100 -525.67196 -525.67196 -1485.7912 3807.7624 -2169.3232 -6095.8126 -525.67196 0 185200 -525.67197 -525.67197 637.44343 1191.6968 2180.2144 -1459.5809 -525.67197 0 185300 -525.67205 -525.67205 -4025.7281 6.4191998 -393.90971 -11689.694 -525.67205 0 185400 -525.67217 -525.67217 4080.4959 1374.0124 4302.5511 6564.9242 -525.67217 0 185500 -525.67219 -525.67219 -4434.5928 -1506.5237 579.17811 -12376.433 -525.67219 0 185515 -525.6722 -525.6722 2172.3319 2233.2304 2061.514 2222.2514 -525.6722 0 Loop time of 3.02661 on 1 procs for 504 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.671917502 -525.672196656 -525.672196719 Force two-norm initial, final = 15.4377 3.36993 Force max component initial, final = 12.4682 1.76348 Final line search alpha, max atom move = 1.05011e-07 1.85185e-07 Iterations, force evaluations = 504 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4563 | 2.4563 | 2.4563 | 0.0 | 81.16 Neigh | 0.16893 | 0.16893 | 0.16893 | 0.0 | 5.58 Comm | 0.10501 | 0.10501 | 0.10501 | 0.0 | 3.47 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.0040398 | 0.0040398 | 0.0040398 | 0.0 | 0.13 Other | | 0.2923 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 469 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 : 185515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185515 -525.541 -525.541 -29764.995 -61002.62 -13221.518 -15070.847 -525.541 0 185600 -525.54217 -525.54217 -29295.579 -61373.853 19985.936 -46498.82 -525.54217 0 185700 -525.54239 -525.54239 -11653.788 -5296.9898 -2028.3768 -27635.996 -525.54239 0 185800 -525.54241 -525.54241 -7828.9387 -1975.8061 -3965.1903 -17545.82 -525.54241 0 185843 -525.54241 -525.54241 -5086.7441 297.83436 -4173.7203 -11384.346 -525.54241 0 Loop time of 1.86993 on 1 procs for 328 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.541001494 -525.542414476 -525.542414476 Force two-norm initial, final = 51.6133 10.0902 Force max component initial, final = 48.1737 8.98934 Final line search alpha, max atom move = 1.35794e-07 1.2207e-06 Iterations, force evaluations = 328 6400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5246 | 1.5246 | 1.5246 | 0.0 | 81.53 Neigh | 0.098854 | 0.098854 | 0.098854 | 0.0 | 5.29 Comm | 0.064636 | 0.064636 | 0.064636 | 0.0 | 3.46 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.0023892 | 0.0023892 | 0.0023892 | 0.0 | 0.13 Other | | 0.1794 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 309 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 : 185843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185843 -525.41704 -525.41704 -3528.3965 2566.8094 -3589.8063 -9562.1928 -525.41704 0 185877 -525.41705 -525.41705 -5911.7665 75.226515 -2994.1961 -14816.33 -525.41705 0 Loop time of 0.219146 on 1 procs for 34 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.417043346 -525.417046621 -525.417046621 Force two-norm initial, final = 8.97537 12.5019 Force max component initial, final = 7.55065 11.6995 Final line search alpha, max atom move = 1.04337e-07 1.22069e-06 Iterations, force evaluations = 34 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17433 | 0.17433 | 0.17433 | 0.0 | 79.55 Neigh | 0.015965 | 0.015965 | 0.015965 | 0.0 | 7.29 Comm | 0.0078149 | 0.0078149 | 0.0078149 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.13 Other | | 0.02076 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 50 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 : 185877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185877 -525.32075 -525.32075 -5609.2298 64.135377 -3008.3708 -13883.454 -525.32075 0 185900 -525.32076 -525.32076 -24967.549 -5505.6475 -12620.17 -56776.831 -525.32076 0 186000 -525.3208 -525.3208 -70.877473 948.66169 401.33467 -1562.6288 -525.3208 0 186100 -525.3209 -525.3209 13275.623 6867.3597 4958.2998 28001.21 -525.3209 0 186200 -525.32099 -525.32099 2734.0388 796.78103 2643.9153 4761.4201 -525.32099 0 186300 -525.32122 -525.32122 -3290.0906 -110.62519 -1351.3133 -8408.3332 -525.32122 0 186369 -525.32133 -525.32133 -3509.6588 -13270.667 11534.392 -8792.7016 -525.32133 0 Loop time of 3.04782 on 1 procs for 492 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.320745503 -525.321325898 -525.321326102 Force two-norm initial, final = 11.8657 21.1931 Force max component initial, final = 10.9629 10.4794 Final line search alpha, max atom move = 7.53689e-08 7.89822e-07 Iterations, force evaluations = 492 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.471 | 2.471 | 2.471 | 0.0 | 81.07 Neigh | 0.17367 | 0.17367 | 0.17367 | 0.0 | 5.70 Comm | 0.10729 | 0.10729 | 0.10729 | 0.0 | 3.52 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.00 Modify | 0.0040312 | 0.0040312 | 0.0040312 | 0.0 | 0.13 Other | | 0.2917 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 521 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 : 186369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186369 -525.25521 -525.25521 -3248.7102 -13160.034 11524.871 -8110.9678 -525.25521 0 186400 -525.25521 -525.25521 -7893.8495 -3305.301 -1934.4971 -18441.75 -525.25521 0 186500 -525.25525 -525.25525 3163.8447 2029.147 1455.6193 6006.7678 -525.25525 0 186600 -525.25528 -525.25528 -1258.861 -570.71157 523.45714 -3729.3284 -525.25528 0 186700 -525.25531 -525.25531 3649.2628 2623.5088 1217.6452 7106.6342 -525.25531 0 186800 -525.25541 -525.25541 -8341.1213 -5434.2695 -278.999 -19310.096 -525.25541 0 186860 -525.27032 -525.27032 -23863.7 37428.676 -66800.086 -42219.691 -525.27032 0 Loop time of 3.09844 on 1 procs for 491 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.255210068 -525.270306072 -525.270320989 Force two-norm initial, final = 20.999 73.108 Force max component initial, final = 10.3927 52.8381 Final line search alpha, max atom move = 1.22869e-08 6.49217e-07 Iterations, force evaluations = 491 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4815 | 2.4815 | 2.4815 | 0.0 | 80.09 Neigh | 0.20454 | 0.20454 | 0.20454 | 0.0 | 6.60 Comm | 0.10927 | 0.10927 | 0.10927 | 0.0 | 3.53 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.0041873 | 0.0041873 | 0.0041873 | 0.0 | 0.14 Other | | 0.2989 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 621 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 : 186860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186860 -525.23557 -525.23557 -23801.29 37343.398 -66824.62 -41922.648 -525.23557 0 186900 -525.2357 -525.2357 -180476.2 -83502.025 -69126.448 -388800.13 -525.2357 0 187000 -525.23784 -525.23784 -23997.135 12608.476 -43479.204 -41120.677 -525.23784 0 187100 -525.23833 -525.23833 -5702.1355 -6655.5118 -7685.9764 -2764.9185 -525.23833 0 187200 -525.24391 -525.24391 269.18143 4824.3418 -10787.63 6770.8329 -525.24391 0 187300 -525.24418 -525.24418 -23422.224 -11342.213 -13403.469 -45520.991 -525.24418 0 187396 -525.24428 -525.24428 -3114.7424 -4503.639 -4193.3719 -647.2163 -525.24428 0 Loop time of 2.96735 on 1 procs for 536 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.235573312 -525.244284048 -525.244284266 Force two-norm initial, final = 73.0814 5.92729 Force max component initial, final = 52.9572 3.56728 Final line search alpha, max atom move = 2.76642e-07 9.86859e-07 Iterations, force evaluations = 536 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.407 | 2.407 | 2.407 | 0.0 | 81.12 Neigh | 0.16672 | 0.16672 | 0.16672 | 0.0 | 5.62 Comm | 0.10396 | 0.10396 | 0.10396 | 0.0 | 3.50 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.00 Modify | 0.0038755 | 0.0038755 | 0.0038755 | 0.0 | 0.13 Other | | 0.2857 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 517 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 : 187396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187396 -525.23717 -525.23717 -3125.3623 -4521.6447 -4220.7298 -633.71241 -525.23717 0 187400 -525.23718 -525.23718 -17113.418 -5706.9202 -13969.978 -31663.356 -525.23718 0 187500 -525.23723 -525.23723 -289.17259 -2463.486 -3987.1428 5583.1111 -525.23723 0 187600 -525.23725 -525.23725 -574.05282 -2675.0579 -3988.6013 4941.5008 -525.23725 0 187700 -525.23727 -525.23727 -827.45974 -2861.3579 -3989.9961 4368.9748 -525.23727 0 187800 -525.23809 -525.23809 -11658.362 -17315.94 2286.5467 -19945.694 -525.23809 0 187900 -525.23823 -525.23823 -12341.151 -9603.8317 -5692.9209 -21726.7 -525.23823 0 187910 -525.23825 -525.23825 -32802.878 -15864.065 -15494.771 -67049.799 -525.23825 0 Loop time of 3.12907 on 1 procs for 514 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.237173723 -525.238247155 -525.238247155 Force two-norm initial, final = 5.94916 57.0172 Force max component initial, final = 3.57937 53.0635 Final line search alpha, max atom move = 4.60083e-08 2.44136e-06 Iterations, force evaluations = 514 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5432 | 2.5432 | 2.5432 | 0.0 | 81.28 Neigh | 0.16274 | 0.16274 | 0.16274 | 0.0 | 5.20 Comm | 0.11077 | 0.11077 | 0.11077 | 0.0 | 3.54 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.0042424 | 0.0042424 | 0.0042424 | 0.0 | 0.14 Other | | 0.3081 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 479 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 : 187910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187910 -525.25867 -525.25867 -33118.473 -15838.065 -15647.084 -67870.269 -525.25867 0 188000 -525.25875 -525.25875 -1475.0496 -2451.3169 -4015.7148 2041.883 -525.25875 0 188100 -525.25895 -525.25895 -2874.9263 -8001.9433 453.4464 -1076.2821 -525.25895 0 188182 -525.25899 -525.25899 -6681.606 -3733.9965 -6641.7728 -9669.0486 -525.25899 0 Loop time of 1.75114 on 1 procs for 272 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 = -525.258668198 -525.258985867 -525.258985867 Force two-norm initial, final = 57.641 10.6233 Force max component initial, final = 53.7153 7.65186 Final line search alpha, max atom move = 1.5953e-07 1.2207e-06 Iterations, force evaluations = 272 5279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.41 | 1.41 | 1.41 | 0.0 | 80.52 Neigh | 0.092581 | 0.092581 | 0.092581 | 0.0 | 5.29 Comm | 0.064752 | 0.064752 | 0.064752 | 0.0 | 3.70 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.0023892 | 0.0023892 | 0.0023892 | 0.0 | 0.14 Other | | 0.1814 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 260 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 : 188182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188182 -519.69068 -519.69068 -1860869.6 -643512.89 -884520.85 -4054575 -519.69068 0 188200 -522.04676 -522.04676 -1012077.2 -398233.6 -416144.44 -2221853.5 -522.04676 0 188300 -522.05365 -522.05365 31872.874 -16367.98 36472.445 75514.158 -522.05365 0 188400 -522.05396 -522.05396 12936.718 4394.5515 1353.5144 33062.089 -522.05396 0 188500 -526.58078 -526.58078 16973.636 55182.491 -39219.943 34958.361 -526.58078 0 188600 -526.58117 -526.58117 10001.53 14015.24 -2711.1963 18700.546 -526.58117 0 188700 -526.58131 -526.58131 1560.3997 13543.99 -9014.288 151.49667 -526.58131 0 188725 -526.58131 -526.58131 15805.361 7583.8752 8230.3714 31601.835 -526.58131 0 Loop time of 2.98785 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 = max force evaluations Energy initial, next-to-last, final = -519.690675394 -526.581310199 -526.581310203 Force two-norm initial, final = 3499.78 27.533 Force max component initial, final = 3208.74 24.9084 Final line search alpha, max atom move = 7.22064e-08 1.79855e-06 Iterations, force evaluations = 543 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4047 | 2.4047 | 2.4047 | 0.0 | 80.48 Neigh | 0.17874 | 0.17874 | 0.17874 | 0.0 | 5.98 Comm | 0.10677 | 0.10677 | 0.10677 | 0.0 | 3.57 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.0039778 | 0.0039778 | 0.0039778 | 0.0 | 0.13 Other | | 0.2935 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 549 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 : 188725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188725 -526.64558 -526.64558 14809.875 7277.7519 7867.0278 29284.844 -526.64558 0 188800 -526.64604 -526.64604 -24609.551 -6963.7851 -9160.2897 -57704.579 -526.64604 0 188900 -526.64614 -526.64614 -405231.24 -154524.62 -158907.27 -902261.84 -526.64614 0 189000 -526.64669 -526.64669 13035.206 2505.0401 10548.034 26052.544 -526.64669 0 189100 -526.64987 -526.64987 3656.684 1597.9146 1904.0924 7468.0451 -526.64987 0 189200 -526.65002 -526.65002 5343.0958 3279.5918 1612.5552 11137.14 -526.65002 0 189256 -526.65003 -526.65003 8292.7838 2329.6455 4686.5941 17862.112 -526.65003 0 Loop time of 2.96741 on 1 procs for 531 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.645583333 -526.650027101 -526.650027101 Force two-norm initial, final = 25.8355 15.9128 Force max component initial, final = 23.2031 14.1662 Final line search alpha, max atom move = 6.88815e-07 9.75791e-06 Iterations, force evaluations = 531 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4057 | 2.4057 | 2.4057 | 0.0 | 81.07 Neigh | 0.16073 | 0.16073 | 0.16073 | 0.0 | 5.42 Comm | 0.10506 | 0.10506 | 0.10506 | 0.0 | 3.54 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.0038762 | 0.0038762 | 0.0038762 | 0.0 | 0.13 Other | | 0.2919 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 493 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 : 189256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189256 -526.75064 -526.75064 8107.4845 2510.5551 4704.6414 17107.257 -526.75064 0 189300 -526.75064 -526.75064 -3005.7692 -909.40038 -536.24423 -7571.6629 -526.75064 0 189400 -526.75287 -526.75287 -1949.682 65016.567 -66579.484 -4286.1293 -526.75287 0 189500 -526.75328 -526.75328 2746.0733 20731.846 -18394.62 5900.9937 -526.75328 0 189600 -526.75336 -526.75336 -9385.5443 -12902.366 5965.9138 -21220.181 -526.75336 0 189678 -526.75354 -526.75354 11661.421 4437.7557 5100.3082 25446.2 -526.75354 0 Loop time of 2.45058 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.750637583 -526.753537917 -526.753537917 Force two-norm initial, final = 15.3724 21.9687 Force max component initial, final = 13.563 20.1788 Final line search alpha, max atom move = 2.41978e-07 4.88281e-06 Iterations, force evaluations = 422 8255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9811 | 1.9811 | 1.9811 | 0.0 | 80.84 Neigh | 0.13938 | 0.13938 | 0.13938 | 0.0 | 5.69 Comm | 0.086551 | 0.086551 | 0.086551 | 0.0 | 3.53 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.003269 | 0.003269 | 0.003269 | 0.0 | 0.13 Other | | 0.2402 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 430 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 : 189678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189678 -520.89011 -520.89011 -11059281 -8228434.3 -436483.64 -24512926 -520.89011 0 189700 -529.66995 -529.66995 -744280.74 -960410.08 384150.02 -1656582.2 -529.66995 0 189800 -529.82517 -529.82517 43388.545 16669.17 17266.186 96230.278 -529.82517 0 189900 -529.82524 -529.82524 -1229.1299 4553.9951 -5020.9812 -3220.4037 -529.82524 0 190000 -529.82529 -529.82529 2241.729 3491.2741 -1218.4907 4452.4036 -529.82529 0 190100 -529.82539 -529.82539 -3376.7728 -19409.614 17443.583 -8164.2876 -529.82539 0 190200 -529.82543 -529.82543 396.07611 10056.933 -9361.5698 492.86496 -529.82543 0 190204 -529.82543 -529.82543 -3796.6646 2722.5374 -5226.8219 -8885.7094 -529.82543 0 Loop time of 3.11001 on 1 procs for 526 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -520.890113059 -529.825428975 -529.825429029 Force two-norm initial, final = 25203.8 9.15373 Force max component initial, final = 19435 7.04492 Final line search alpha, max atom move = 2.68214e-07 1.88955e-06 Iterations, force evaluations = 526 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.506 | 2.506 | 2.506 | 0.0 | 80.58 Neigh | 0.18593 | 0.18593 | 0.18593 | 0.0 | 5.98 Comm | 0.11095 | 0.11095 | 0.11095 | 0.0 | 3.57 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.0041666 | 0.0041666 | 0.0041666 | 0.0 | 0.13 Other | | 0.3028 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 565 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 : 190204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190204 -527.00227 -527.00227 -6466.7184 1432.7822 -4911.9636 -15920.974 -527.00227 0 190300 -527.00454 -527.00454 -4002.2667 -2085.6694 -620.9736 -9300.157 -527.00454 0 190400 -527.00456 -527.00456 5887.1556 3638.3232 1489.5655 12533.578 -527.00456 0 190500 -527.00462 -527.00462 -24613.936 49311.859 -68715.513 -54438.155 -527.00462 0 190600 -527.00489 -527.00489 1591.543 512.93233 1217.7094 3043.9874 -527.00489 0 190700 -527.00496 -527.00496 -2825.5679 -1111.1365 -677.27299 -6688.2942 -527.00496 0 190719 -527.005 -527.005 -6844.2416 -9727.4603 4795.909 -15601.173 -527.005 0 Loop time of 3.02577 on 1 procs for 515 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.00226822 -527.005000027 -527.005000134 Force two-norm initial, final = 13.5213 15.1228 Force max component initial, final = 12.6216 12.3731 Final line search alpha, max atom move = 9.60565e-08 1.18852e-06 Iterations, force evaluations = 515 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4454 | 2.4454 | 2.4454 | 0.0 | 80.82 Neigh | 0.16849 | 0.16849 | 0.16849 | 0.0 | 5.57 Comm | 0.10712 | 0.10712 | 0.10712 | 0.0 | 3.54 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.00 Modify | 0.0043528 | 0.0043528 | 0.0043528 | 0.0 | 0.14 Other | | 0.3004 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 517 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 : 190719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190719 -527.13658 -527.13658 -7056.0364 -9375.5375 4716.3391 -16508.911 -527.13658 0 190800 -527.1366 -527.1366 27952.737 13154.358 9715.2977 60988.555 -527.1366 0 190900 -527.13672 -527.13672 -353.32664 2773.3451 -2205.1999 -1628.1251 -527.13672 0 191000 -527.13679 -527.13679 727.01537 629.72749 793.815 757.50363 -527.13679 0 191100 -527.13708 -527.13708 36518.293 12248.67 17226.563 80079.647 -527.13708 0 191200 -527.13714 -527.13714 -6651.2168 -2903.3904 -1545.2098 -15505.05 -527.13714 0 191216 -527.13714 -527.13714 -258.25253 3142.9578 -2597.0526 -1320.6628 -527.13714 0 Loop time of 3.4415 on 1 procs for 497 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.136584931 -527.137143403 -527.137143428 Force two-norm initial, final = 15.549 6.17898 Force max component initial, final = 13.09 2.63347 Final line search alpha, max atom move = 8.94251e-08 2.35499e-07 Iterations, force evaluations = 497 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7481 | 2.7481 | 2.7481 | 0.0 | 79.85 Neigh | 0.21317 | 0.21317 | 0.21317 | 0.0 | 6.19 Comm | 0.12304 | 0.12304 | 0.12304 | 0.0 | 3.58 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.00 Modify | 0.0048227 | 0.0048227 | 0.0048227 | 0.0 | 0.14 Other | | 0.3522 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 573 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 : 191216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191216 -527.26471 -527.26471 -659.45808 3273.0378 -2778.2345 -2473.1775 -527.26471 0 191300 -527.26476 -527.26476 12336.998 4969.9573 5739.6432 26301.392 -527.26476 0 191400 -527.26577 -527.26577 4801.232 3923.1813 594.31483 9886.1998 -527.26577 0 191500 -527.26578 -527.26578 4900.0328 2033.0724 2578.4315 10088.594 -527.26578 0 191600 -527.26579 -527.26579 26381.544 13584.552 7893.5287 57666.551 -527.26579 0 191670 -527.26586 -527.26586 4666.3785 3843.6943 551.43259 9604.0087 -527.26586 0 Loop time of 3.02527 on 1 procs for 454 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -527.264709976 -527.265862728 -527.265862728 Force two-norm initial, final = 6.45999 9.31678 Force max component initial, final = 2.63347 7.61595 Final line search alpha, max atom move = 5.95485e-08 4.53519e-07 Iterations, force evaluations = 454 9051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3728 | 2.3728 | 2.3728 | 0.0 | 78.43 Neigh | 0.23691 | 0.23691 | 0.23691 | 0.0 | 7.83 Comm | 0.11029 | 0.11029 | 0.11029 | 0.0 | 3.65 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.00 Modify | 0.0041788 | 0.0041788 | 0.0041788 | 0.0 | 0.14 Other | | 0.301 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 677 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 : 191670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191670 -519.59244 -519.59244 9227359 10473715 11792772 5415590.6 -519.59244 0 191700 -528.42172 -528.42172 662430.74 337180.21 165347.12 1484764.9 -528.42172 0 191800 -528.42463 -528.42463 -3773.4752 -2386.992 -7895.9836 -1037.45 -528.42463 0 191900 -528.42466 -528.42466 410.73306 550.32311 745.1021 -63.226035 -528.42466 0 192000 -529.31026 -529.31026 23431.679 1266.9184 -997.86989 70025.987 -529.31026 0 192100 -529.31038 -529.31038 -1445.7193 -3109.6116 -3892.6289 2665.0824 -529.31038 0 192198 -529.31065 -529.31065 82.213596 1252.4428 1204.3175 -2210.1194 -529.31065 0 Loop time of 2.94825 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 = max force evaluations Energy initial, next-to-last, final = -519.592441647 -529.310647602 -529.310647892 Force two-norm initial, final = 13525.4 5.28851 Force max component initial, final = 9350.78 2.64867 Final line search alpha, max atom move = 3.01451e-07 7.98446e-07 Iterations, force evaluations = 528 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3367 | 2.3367 | 2.3367 | 0.0 | 79.26 Neigh | 0.21547 | 0.21547 | 0.21547 | 0.0 | 7.31 Comm | 0.10743 | 0.10743 | 0.10743 | 0.0 | 3.64 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.0039935 | 0.0039935 | 0.0039935 | 0.0 | 0.14 Other | | 0.2846 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 695 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 : 192198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192198 -527.48408 -527.48408 -4771.1218 -3741.4919 -4582.3765 -5989.4972 -527.48408 0 192200 -527.48408 -527.48408 1611.3972 -1384.4843 -1908.4854 8127.1612 -527.48408 0 192300 -527.48436 -527.48436 -3377.0475 -1727.9642 -5209.0645 -3194.1137 -527.48436 0 192400 -527.48444 -527.48444 -256.66468 -2750.7097 -1932.1902 3912.9059 -527.48444 0 192500 -527.48452 -527.48452 20602.143 6067.4416 5867.9373 49871.051 -527.48452 0 192570 -527.48462 -527.48462 612.94095 -1583.5641 -2110.1362 5532.5231 -527.48462 0 Loop time of 2.03938 on 1 procs for 372 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.484080439 -527.484615995 -527.484615995 Force two-norm initial, final = 7.02986 6.33858 Force max component initial, final = 4.75417 4.39091 Final line search alpha, max atom move = 5.5598e-07 2.44126e-06 Iterations, force evaluations = 372 6888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6445 | 1.6445 | 1.6445 | 0.0 | 80.64 Neigh | 0.11584 | 0.11584 | 0.11584 | 0.0 | 5.68 Comm | 0.07403 | 0.07403 | 0.07403 | 0.0 | 3.63 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.0027668 | 0.0027668 | 0.0027668 | 0.0 | 0.14 Other | | 0.2022 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 367 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 : 192570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192570 -527.55272 -527.55272 248.59251 -1601.0181 -2153.796 4500.5917 -527.55272 0 192600 -527.55275 -527.55275 9549.5354 1297.7647 2254.6832 25096.158 -527.55275 0 192700 -527.55294 -527.55294 -161684.86 -20285.701 -111347.72 -353421.16 -527.55294 0 192800 -527.55333 -527.55333 9559.685 10746.877 -6854.1241 24786.303 -527.55333 0 192900 -527.55339 -527.55339 4384.1342 2128.5507 -2212.4787 13236.331 -527.55339 0 193000 -527.5535 -527.5535 7581.3974 4041.2903 -1533.6403 20236.542 -527.5535 0 193100 -527.55362 -527.55362 -584.49808 -1415.0606 -2409.7752 2071.3416 -527.55362 0 193109 -527.55363 -527.55363 -5255.8536 9857.0988 -17479.324 -8145.3353 -527.55363 0 Loop time of 2.98713 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 = max force evaluations Energy initial, next-to-last, final = -527.55272232 -527.553627296 -527.553627627 Force two-norm initial, final = 5.82402 18.9149 Force max component initial, final = 3.57194 13.8713 Final line search alpha, max atom move = 8.17142e-08 1.13348e-06 Iterations, force evaluations = 539 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.449 | 2.449 | 2.449 | 0.0 | 81.99 Neigh | 0.11813 | 0.11813 | 0.11813 | 0.0 | 3.95 Comm | 0.10661 | 0.10661 | 0.10661 | 0.0 | 3.57 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.0042732 | 0.0042732 | 0.0042732 | 0.0 | 0.14 Other | | 0.309 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 359 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 : 193109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193109 -527.59003 -527.59003 -5489.9451 9795.6265 -17458.295 -8807.1665 -527.59003 0 193200 -527.59344 -527.59344 2071.4085 -345.21389 1376.7725 5182.6669 -527.59344 0 193300 -527.59352 -527.59352 3290.859 802.63123 1203.5309 7866.4147 -527.59352 0 193321 -527.59375 -527.59375 18575.111 2866.219 11250.266 41608.847 -527.59375 0 Loop time of 1.18164 on 1 procs for 212 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 = -527.590031126 -527.593750289 -527.593750289 Force two-norm initial, final = 19.0698 35.7884 Force max component initial, final = 13.8533 32.9891 Final line search alpha, max atom move = 3.06242e-08 1.01026e-06 Iterations, force evaluations = 212 4015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96744 | 0.96744 | 0.96744 | 0.0 | 81.87 Neigh | 0.047913 | 0.047913 | 0.047913 | 0.0 | 4.05 Comm | 0.04234 | 0.04234 | 0.04234 | 0.0 | 3.58 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.0016978 | 0.0016978 | 0.0016978 | 0.0 | 0.14 Other | | 0.1222 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 151 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 : 193321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193321 -527.59627 -527.59627 18476.177 2747.3721 11334.649 41346.509 -527.59627 0 193400 -527.59633 -527.59633 19126.047 7299.8758 7337.6993 42740.566 -527.59633 0 193500 -527.59641 -527.59641 3406.0368 1047.4199 1193.1077 7977.5829 -527.59641 0 193600 -527.59728 -527.59728 -4387.0332 3150.2894 -6868.8719 -9442.5169 -527.59728 0 193700 -527.59743 -527.59743 -3008.5691 15787.001 -18375.481 -6437.227 -527.59743 0 193800 -527.59746 -527.59746 960.15272 -1082.8116 1634.7736 2328.4962 -527.59746 0 193835 -527.5975 -527.5975 -48795.783 -13478.722 -25155.681 -107752.95 -527.5975 0 Loop time of 3.05039 on 1 procs for 514 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.596269756 -527.59749884 -527.597501686 Force two-norm initial, final = 35.6063 89.7993 Force max component initial, final = 32.7804 85.4229 Final line search alpha, max atom move = 1.5513e-07 1.32517e-05 Iterations, force evaluations = 514 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4291 | 2.4291 | 2.4291 | 0.0 | 79.63 Neigh | 0.19792 | 0.19792 | 0.19792 | 0.0 | 6.49 Comm | 0.1126 | 0.1126 | 0.1126 | 0.0 | 3.69 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.00 Modify | 0.004189 | 0.004189 | 0.004189 | 0.0 | 0.14 Other | | 0.3065 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 609 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 : 193835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193835 -527.56648 -527.56648 -48760.125 -13649.93 -25009.973 -107620.47 -527.56648 0 193900 -527.5665 -527.5665 14895.068 5305.7007 6150.6965 33228.807 -527.5665 0 193914 -527.5665 -527.5665 3294.2171 970.49249 1351.2765 7560.8824 -527.5665 0 Loop time of 0.483828 on 1 procs for 79 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.566475856 -527.566501403 -527.566501403 Force two-norm initial, final = 89.6846 7.49357 Force max component initial, final = 85.3127 5.99365 Final line search alpha, max atom move = 4.07332e-07 2.44141e-06 Iterations, force evaluations = 79 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38038 | 0.38038 | 0.38038 | 0.0 | 78.62 Neigh | 0.03738 | 0.03738 | 0.03738 | 0.0 | 7.73 Comm | 0.017869 | 0.017869 | 0.017869 | 0.0 | 3.69 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.13 Other | | 0.04751 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 116 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193914 -527.12071 -527.12071 -2209354.8 -184495.09 -5189037.8 -1254531.6 -527.12071 0 194000 -527.66024 -527.66024 39869.789 21424.286 21433.648 76751.434 -527.66024 0 194100 -527.66092 -527.66092 1869.872 24887.225 -30993.034 11715.426 -527.66092 0 194200 -527.6612 -527.6612 -3000.1012 4219.3088 -8203.8919 -5015.7204 -527.6612 0 194300 -527.66126 -527.66126 2284.9073 53.318197 2481.8968 4319.5069 -527.66126 0 194400 -527.66129 -527.66129 -884.95125 476.29096 -1021.8117 -2109.333 -527.66129 0 194441 -527.6613 -527.6613 8345.7821 21912.617 -21110.169 24234.898 -527.6613 0 Loop time of 3.03416 on 1 procs for 527 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.120711951 -527.661299089 -527.661299244 Force two-norm initial, final = 4261.3 32.0338 Force max component initial, final = 4113.44 19.2043 Final line search alpha, max atom move = 7.29727e-07 1.40139e-05 Iterations, force evaluations = 527 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4525 | 2.4525 | 2.4525 | 0.0 | 80.83 Neigh | 0.16094 | 0.16094 | 0.16094 | 0.0 | 5.30 Comm | 0.10942 | 0.10942 | 0.10942 | 0.0 | 3.61 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.0043449 | 0.0043449 | 0.0043449 | 0.0 | 0.14 Other | | 0.3069 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 504 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 : 194441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194441 -527.42129 -527.42129 -41914.514 17829.02 -134962.63 -8609.9286 -527.42129 0 194500 -527.4246 -527.4246 31971.583 17521.542 -8657.7544 87050.962 -527.4246 0 194557 -527.42483 -527.42483 2699.9251 -63.111266 381.04246 7781.844 -527.42483 0 Loop time of 0.611269 on 1 procs for 116 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.421287354 -527.424828597 -527.424828597 Force two-norm initial, final = 109.642 7.52518 Force max component initial, final = 106.953 6.1659 Final line search alpha, max atom move = 3.95953e-07 2.4414e-06 Iterations, force evaluations = 116 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49462 | 0.49462 | 0.49462 | 0.0 | 80.92 Neigh | 0.031916 | 0.031916 | 0.031916 | 0.0 | 5.22 Comm | 0.021842 | 0.021842 | 0.021842 | 0.0 | 3.57 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.14 Other | | 0.06202 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 98 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 : 194557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194557 -527.31893 -527.31893 4693.5247 -186.84008 4489.7406 9777.6737 -527.31893 0 194600 -527.31894 -527.31894 -639.81694 4615.892 -4281.1172 -2254.2256 -527.31894 0 194700 -527.31905 -527.31905 6404.6674 5651.0405 -255.90375 13818.866 -527.31905 0 194800 -527.31906 -527.31906 5628.0054 6368.9066 -1311.9669 11827.076 -527.31906 0 194900 -527.31927 -527.31927 678.08857 3305.6791 -2290.2143 1018.8009 -527.31927 0 195000 -527.31951 -527.31951 8295.7563 3848.5188 3095.9304 17942.82 -527.31951 0 195064 -527.31964 -527.31964 -13066.301 -2055.1713 -7654.7889 -29488.944 -527.31964 0 Loop time of 3.17651 on 1 procs for 507 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.318927496 -527.31963564 -527.319635896 Force two-norm initial, final = 9.52588 24.3516 Force max component initial, final = 7.74745 23.3669 Final line search alpha, max atom move = 7.20932e-08 1.6846e-06 Iterations, force evaluations = 507 10023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.543 | 2.543 | 2.543 | 0.0 | 80.06 Neigh | 0.19648 | 0.19648 | 0.19648 | 0.0 | 6.19 Comm | 0.11502 | 0.11502 | 0.11502 | 0.0 | 3.62 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.0044739 | 0.0044739 | 0.0044739 | 0.0 | 0.14 Other | | 0.3175 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 586 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 : 195064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195064 -527.25157 -527.25157 -12669.012 -1853.6553 -7668.6625 -28484.718 -527.25157 0 195100 -527.25158 -527.25158 15691.552 5383.8891 7411.9388 34278.829 -527.25158 0 195200 -527.25162 -527.25162 739.98212 2235.8549 -1244.3373 1228.4287 -527.25162 0 195300 -527.25184 -527.25184 5611.6286 2056.2923 2751.0685 12027.525 -527.25184 0 195400 -527.25199 -527.25199 4429.8366 2121.2511 1748.8562 9419.4023 -527.25199 0 195500 -527.25203 -527.25203 2365.1982 4934.1359 -2698.693 4860.1517 -527.25203 0 195581 -527.25213 -527.25213 7148.2559 2657.2487 3292.4825 15495.037 -527.25213 0 Loop time of 3.02481 on 1 procs for 517 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.251569615 -527.25212759 -527.252127876 Force two-norm initial, final = 23.5825 13.6671 Force max component initial, final = 22.5699 12.2778 Final line search alpha, max atom move = 6.49934e-08 7.97976e-07 Iterations, force evaluations = 517 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4172 | 2.4172 | 2.4172 | 0.0 | 79.91 Neigh | 0.18571 | 0.18571 | 0.18571 | 0.0 | 6.14 Comm | 0.11104 | 0.11104 | 0.11104 | 0.0 | 3.67 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.00 Modify | 0.0039542 | 0.0039542 | 0.0039542 | 0.0 | 0.13 Other | | 0.3068 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 560 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 : 195581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195581 -527.13528 -527.13528 7491.0303 2402.7959 3386.9285 16683.367 -527.13528 0 195600 -527.13528 -527.13528 6532.538 2511.118 2596.4772 14490.019 -527.13528 0 195700 -527.13547 -527.13547 20340.05 10814.512 5932.2356 44273.404 -527.13547 0 195800 -527.1355 -527.1355 -5483.519 2009.7442 -6372.0166 -12088.285 -527.1355 0 195900 -527.13555 -527.13555 -177.44175 1268.916 -1424.6411 -376.6001 -527.13555 0 196000 -527.13571 -527.13571 -722.43316 2773.7541 -3352.4846 -1588.569 -527.13571 0 196076 -527.13577 -527.13577 4630.4125 1650.8168 1973.9513 10266.469 -527.13577 0 Loop time of 3.08908 on 1 procs for 495 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.135279719 -527.135768677 -527.13576883 Force two-norm initial, final = 14.5144 9.28664 Force max component initial, final = 13.2188 8.13436 Final line search alpha, max atom move = 8.35798e-07 6.79868e-06 Iterations, force evaluations = 495 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4666 | 2.4666 | 2.4666 | 0.0 | 79.85 Neigh | 0.19183 | 0.19183 | 0.19183 | 0.0 | 6.21 Comm | 0.11354 | 0.11354 | 0.11354 | 0.0 | 3.68 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.0041447 | 0.0041447 | 0.0041447 | 0.0 | 0.13 Other | | 0.3129 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 573 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 : 196076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196076 -527.83912 -527.83912 1114241 30721.62 2658460.9 653540.44 -527.83912 0 196100 -527.85542 -527.85542 228264.98 257475.94 118650.67 308668.35 -527.85542 0 196200 -527.89831 -527.89831 -148102.48 -62002.739 -79948.171 -302356.54 -527.89831 0 196300 -527.90609 -527.90609 101194.9 104288.52 11004.072 188292.11 -527.90609 0 196400 -527.90671 -527.90671 90485.66 18300.234 74576.317 178580.43 -527.90671 0 196500 -527.90753 -527.90753 -21602.46 -7620.5357 -14267.76 -42919.086 -527.90753 0 196600 -527.90803 -527.90803 10551.246 2993.3487 8593.7626 20066.627 -527.90803 0 196612 -527.90803 -527.90803 22672.973 4650.6243 21758.653 41609.64 -527.90803 0 Loop time of 2.9995 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.839121019 -527.908029928 -527.908030914 Force two-norm initial, final = 2198.73 38.4568 Force max component initial, final = 2106.29 32.9566 Final line search alpha, max atom move = 8.35753e-07 2.75436e-05 Iterations, force evaluations = 536 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4015 | 2.4015 | 2.4015 | 0.0 | 80.06 Neigh | 0.18051 | 0.18051 | 0.18051 | 0.0 | 6.02 Comm | 0.10995 | 0.10995 | 0.10995 | 0.0 | 3.67 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.0039761 | 0.0039761 | 0.0039761 | 0.0 | 0.13 Other | | 0.3034 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 554 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 : 196612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196612 -513.42403 -513.42403 -22065129 -11220231 -42182675 -12792481 -513.42403 0 196700 -522.02907 -522.02907 1101739 1267337.3 360587.64 1677292.2 -522.02907 0 196800 -523.04497 -523.04497 -32066.918 -150030.66 -1293.5641 55123.47 -523.04497 0 196900 -523.04537 -523.04537 68067.542 -6659.2176 31537.996 179323.85 -523.04537 0 197000 -523.04795 -523.04795 24861.655 22627.234 25827.373 26130.357 -523.04795 0 197100 -523.04824 -523.04824 973.92328 -16391.755 16363.885 2949.6394 -523.04824 0 197177 -523.04846 -523.04846 22613.616 6077.1604 21774.967 39988.72 -523.04846 0 Loop time of 2.98661 on 1 procs for 565 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -513.424031052 -523.048461672 -523.048461672 Force two-norm initial, final = 36404.5 39.4894 Force max component initial, final = 33410.4 31.3512 Final line search alpha, max atom move = 7.78728e-08 2.44141e-06 Iterations, force evaluations = 565 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4024 | 2.4024 | 2.4024 | 0.0 | 80.44 Neigh | 0.16157 | 0.16157 | 0.16157 | 0.0 | 5.41 Comm | 0.1118 | 0.1118 | 0.1118 | 0.0 | 3.74 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.00 Modify | 0.0038602 | 0.0038602 | 0.0038602 | 0.0 | 0.13 Other | | 0.3069 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 485 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 : 197177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197177 -520.86061 -520.86061 39804.494 39226.609 29251.302 50935.57 -520.86061 0 197200 -520.86082 -520.86082 9764.6436 21425.754 23417.727 -15549.551 -520.86082 0 197300 -520.86201 -520.86201 69377.849 56656.561 34825.716 116651.27 -520.86201 0 197400 -520.86453 -520.86453 99184.916 74162.184 40332.734 183059.83 -520.86453 0 197500 -520.86805 -520.86805 110526.18 80669.904 42162.884 208745.75 -520.86805 0 197600 -520.87153 -520.87153 79996.849 62361.027 35880.461 141749.06 -520.87153 0 197685 -520.88919 -520.88919 181375.04 121142.41 53408.567 369574.13 -520.88919 0 Loop time of 3.05516 on 1 procs for 508 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -520.860607748 -520.889191888 -520.88919346 Force two-norm initial, final = 57.6577 547.526 Force max component initial, final = 39.9876 290.623 Final line search alpha, max atom move = 3.34359e-08 9.71726e-06 Iterations, force evaluations = 508 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.417 | 2.417 | 2.417 | 0.0 | 79.11 Neigh | 0.21283 | 0.21283 | 0.21283 | 0.0 | 6.97 Comm | 0.11235 | 0.11235 | 0.11235 | 0.0 | 3.68 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.0040495 | 0.0040495 | 0.0040495 | 0.0 | 0.13 Other | | 0.3088 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 650 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 : 197685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197685 -520.82138 -520.82138 181697.78 121267.09 53451.843 370374.4 -520.82138 0 197700 -520.8218 -520.8218 -188864.04 -98527.813 -18361.63 -449702.66 -520.8218 0 197800 -520.82589 -520.82589 40483.151 37322.748 25817.658 58309.047 -520.82589 0 197900 -520.82779 -520.82779 71465.207 55558.653 31610.987 127225.98 -520.82779 0 198000 -520.83016 -520.83016 12010.947 20097.064 19814.991 -3879.2136 -520.83016 0 198100 -520.89768 -520.89768 31686.498 24055.299 12778.726 58225.468 -520.89768 0 198193 -520.89784 -520.89784 1537.9538 6017.4743 6864.2884 -8267.9014 -520.89784 0 Loop time of 2.94387 on 1 procs for 508 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -520.8213785 -520.897841989 -520.897842188 Force two-norm initial, final = 547.853 10.4068 Force max component initial, final = 291.171 6.54142 Final line search alpha, max atom move = 3.48469e-07 2.27948e-06 Iterations, force evaluations = 508 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3547 | 2.3547 | 2.3547 | 0.0 | 79.99 Neigh | 0.18235 | 0.18235 | 0.18235 | 0.0 | 6.19 Comm | 0.1085 | 0.1085 | 0.1085 | 0.0 | 3.69 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.0038619 | 0.0038619 | 0.0038619 | 0.0 | 0.13 Other | | 0.2944 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 560 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 : 198193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198193 -520.85553 -520.85553 1688.3917 5977.6746 6880.5267 -7793.0262 -520.85553 0 198200 -520.85553 -520.85553 51422.802 35660.528 16581.267 102026.61 -520.85553 0 198300 -520.8654 -520.8654 25595.253 17193.602 8363.3047 51228.851 -520.8654 0 198400 -520.86544 -520.86544 10276.854 8048.5803 5326.0309 17455.95 -520.86544 0 198500 -522.37609 -522.37609 -50376.961 -53349.095 -5895.7661 -91886.022 -522.37609 0 198600 -522.37783 -522.37783 1317305.4 391595.91 637145.86 2923174.5 -522.37783 0 198693 -522.38133 -522.38133 -49291.538 -17913.029 -42012.438 -87949.149 -522.38133 0 Loop time of 2.95806 on 1 procs for 500 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -520.855526015 -522.381325273 -522.381328396 Force two-norm initial, final = 10.2012 80.9279 Force max component initial, final = 6.15903 70.2756 Final line search alpha, max atom move = 2.3169e-08 1.62821e-06 Iterations, force evaluations = 500 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3695 | 2.3695 | 2.3695 | 0.0 | 80.10 Neigh | 0.18143 | 0.18143 | 0.18143 | 0.0 | 6.13 Comm | 0.10795 | 0.10795 | 0.10795 | 0.0 | 3.65 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.00 Modify | 0.0040708 | 0.0040708 | 0.0040708 | 0.0 | 0.14 Other | | 0.295 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 558 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 : 198693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198693 -522.36236 -522.36236 -50982.239 -17993.737 -46160.778 -88792.203 -522.36236 0 198700 -522.36238 -522.36238 -28609.737 -48078.722 1036.3209 -38786.812 -522.36238 0 198800 -522.36311 -522.36311 -15576.204 -9254.2032 -26465.931 -11008.479 -522.36311 0 198900 -522.3634 -522.3634 -61717.072 -40365.991 -32317.293 -112467.93 -522.3634 0 198958 -522.36363 -522.36363 -42421.395 -654.29906 -55930.46 -70679.427 -522.36363 0 Loop time of 1.49093 on 1 procs for 265 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 = -522.36235578 -522.36362719 -522.36362719 Force two-norm initial, final = 82.9793 75.7611 Force max component initial, final = 70.8906 56.4251 Final line search alpha, max atom move = 4.32681e-08 2.44141e-06 Iterations, force evaluations = 265 5116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2021 | 1.2021 | 1.2021 | 0.0 | 80.63 Neigh | 0.081548 | 0.081548 | 0.081548 | 0.0 | 5.47 Comm | 0.054811 | 0.054811 | 0.054811 | 0.0 | 3.68 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.0019412 | 0.0019412 | 0.0019412 | 0.0 | 0.13 Other | | 0.1505 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 251 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 : 198958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198958 -522.36804 -522.36804 -43334.841 -602.82032 -58120.285 -71281.418 -522.36804 0 199000 -522.36846 -522.36846 -142398.71 -174456.52 34319.913 -287059.51 -522.36846 0 199100 -522.36999 -522.36999 -75749.232 -40573.802 -43727.182 -142946.71 -522.36999 0 199200 -522.37045 -522.37045 -30604.435 -59412.988 10662.025 -43062.341 -522.37045 0 199300 -522.37077 -522.37077 -59552.648 -51907.783 -19428.766 -107321.4 -522.37077 0 199397 -522.37102 -522.37102 -43778.641 -58165.08 -705.61966 -72465.222 -522.37102 0 Loop time of 2.50636 on 1 procs for 439 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 = -522.368040773 -522.371024444 -522.371024444 Force two-norm initial, final = 77.1542 77.6744 Force max component initial, final = 56.9062 57.8406 Final line search alpha, max atom move = 4.22092e-08 2.44141e-06 Iterations, force evaluations = 439 8503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0289 | 2.0289 | 2.0289 | 0.0 | 80.95 Neigh | 0.13781 | 0.13781 | 0.13781 | 0.0 | 5.50 Comm | 0.089184 | 0.089184 | 0.089184 | 0.0 | 3.56 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.0031579 | 0.0031579 | 0.0031579 | 0.0 | 0.13 Other | | 0.2473 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 425 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 : 199397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199397 -522.39851 -522.39851 -54345.446 -58047.985 -26053.425 -78934.929 -522.39851 0 199400 -522.39854 -522.39854 -87929.03 -33507.183 -76620.508 -153659.4 -522.39854 0 199500 -522.40105 -522.40105 -10989.122 -49776.073 11202.668 5606.0376 -522.40105 0 199600 -522.40329 -522.40329 -69269.134 -27752.479 -48848.275 -131206.65 -522.40329 0 199700 -522.40362 -522.40362 -75502.082 -36126.55 -44752.214 -145627.48 -522.40362 0 199800 -522.40543 -522.40543 1002.1087 -31400.484 14442.369 19964.441 -522.40543 0 199849 -522.40553 -522.40553 -45748.794 -47767.875 -6302.3811 -83176.126 -522.40553 0 Loop time of 2.52867 on 1 procs for 452 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 = -522.398506761 -522.40552938 -522.40552938 Force two-norm initial, final = 84.1475 79.1134 Force max component initial, final = 63.0059 66.3635 Final line search alpha, max atom move = 3.67884e-08 2.44141e-06 Iterations, force evaluations = 452 8593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0574 | 2.0574 | 2.0574 | 0.0 | 81.36 Neigh | 0.12774 | 0.12774 | 0.12774 | 0.0 | 5.05 Comm | 0.09021 | 0.09021 | 0.09021 | 0.0 | 3.57 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.003345 | 0.003345 | 0.003345 | 0.0 | 0.13 Other | | 0.2499 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 393 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 : 199849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199849 -522.53016 -522.53016 621490.11 -42498.344 1601558.1 305410.59 -522.53016 0 199900 -522.60483 -522.60483 -45709.813 45087.976 30603.084 -212820.5 -522.60483 0 200000 -522.60575 -522.60575 -25466.986 7118.0297 -21673.365 -61845.624 -522.60575 0 200100 -522.60638 -522.60638 20063.609 -24545.077 40422.696 44313.208 -522.60638 0 200192 -522.60657 -522.60657 -43479.136 -31561.786 -10262.404 -88613.218 -522.60657 0 Loop time of 1.96463 on 1 procs for 343 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 = -522.530159494 -522.606573691 -522.606573691 Force two-norm initial, final = 1309.81 77.207 Force max component initial, final = 1277.89 70.7122 Final line search alpha, max atom move = 3.4526e-08 2.44141e-06 Iterations, force evaluations = 343 6454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5505 | 1.5505 | 1.5505 | 0.0 | 78.92 Neigh | 0.15107 | 0.15107 | 0.15107 | 0.0 | 7.69 Comm | 0.071034 | 0.071034 | 0.071034 | 0.0 | 3.62 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.0025415 | 0.0025415 | 0.0025415 | 0.0 | 0.13 Other | | 0.1894 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 457 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 : 200192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200192 -511.60564 -511.60564 10777940 124751.84 26004951 6204115.4 -511.60564 0 200200 -518.44144 -518.44144 1448.569 -12068.066 -7749.1912 24162.964 -518.44144 0 200300 -521.92562 -521.92562 -133895.13 -54307.764 -30685.999 -316691.62 -521.92562 0 200400 -521.92616 -521.92616 -30244.855 -2290.1696 -1095.9295 -87348.467 -521.92616 0 200500 -521.92667 -521.92667 -11485.178 9546.3376 2094.1483 -46096.021 -521.92667 0 200544 -521.92677 -521.92677 -21250.791 3875.3822 147.01848 -67774.775 -521.92677 0 Loop time of 1.90495 on 1 procs for 352 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 = -511.605641319 -521.926772573 -521.926772573 Force two-norm initial, final = 21463.7 56.3443 Force max component initial, final = 20750.9 53.3318 Final line search alpha, max atom move = 9.15553e-08 4.88281e-06 Iterations, force evaluations = 352 5822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4898 | 1.4898 | 1.4898 | 0.0 | 78.21 Neigh | 0.1524 | 0.1524 | 0.1524 | 0.0 | 8.00 Comm | 0.070714 | 0.070714 | 0.070714 | 0.0 | 3.71 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.00 Modify | 0.0024345 | 0.0024345 | 0.0024345 | 0.0 | 0.13 Other | | 0.1895 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 434 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 : 200544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200544 -524.08926 -524.08926 1829235.2 -19532.904 4632338.2 874900.2 -524.08926 0 200600 -524.11401 -524.11401 -12564.276 -54442.961 40257.499 -23507.366 -524.11401 0 200700 -524.11865 -524.11865 -232409.21 -29348.182 -383568.56 -284310.88 -524.11865 0 200800 -524.12277 -524.12277 -39612.438 -10833.72 -26444.563 -81559.033 -524.12277 0 200900 -524.12294 -524.12294 3674.8468 893.1095 11329.41 -1197.9786 -524.12294 0 201000 -524.12306 -524.12306 -3796.6828 656.0923 431.73248 -12477.873 -524.12306 0 201084 -524.12313 -524.12313 -17750.092 -1454.2231 -16765.37 -35030.683 -524.12313 0 Loop time of 2.98362 on 1 procs for 540 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.089261033 -524.123126719 -524.123126924 Force two-norm initial, final = 3743.23 31.4185 Force max component initial, final = 3652.37 27.6196 Final line search alpha, max atom move = 5.80549e-07 1.60345e-05 Iterations, force evaluations = 540 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4225 | 2.4225 | 2.4225 | 0.0 | 81.19 Neigh | 0.15583 | 0.15583 | 0.15583 | 0.0 | 5.22 Comm | 0.10581 | 0.10581 | 0.10581 | 0.0 | 3.55 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.0040617 | 0.0040617 | 0.0040617 | 0.0 | 0.14 Other | | 0.2954 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 479 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 : 201084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201084 -522.01861 -522.01861 -2365842.6 -76088.55 -5645471.2 -1375967.9 -522.01861 0 201100 -522.26899 -522.26899 483060.23 56527.473 -126500.08 1519153.3 -522.26899 0 201200 -522.2763 -522.2763 -6643.9279 11833.518 -6711.635 -25053.667 -522.2763 0 201300 -522.27643 -522.27643 5279.8574 9273.9914 -2293.1874 8858.7683 -522.27643 0 201400 -522.784 -522.784 -533287.8 -231083.23 -467548.94 -901231.22 -522.784 0 201500 -522.83197 -522.83197 -91227.462 -45413.631 -95371.544 -132897.21 -522.83197 0 201600 -522.833 -522.833 -12138.641 -25981.621 -406.01071 -10028.291 -522.833 0 201653 -522.83345 -522.83345 260.71713 -6199.1376 4398.9732 2582.3158 -522.83345 0 Loop time of 3.11097 on 1 procs for 569 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.018608685 -522.833449192 -522.833449323 Force two-norm initial, final = 4609.51 8.41881 Force max component initial, final = 4450.9 4.87487 Final line search alpha, max atom move = 4.343e-07 2.11716e-06 Iterations, force evaluations = 569 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4886 | 2.4886 | 2.4886 | 0.0 | 80.00 Neigh | 0.19851 | 0.19851 | 0.19851 | 0.0 | 6.38 Comm | 0.11227 | 0.11227 | 0.11227 | 0.0 | 3.61 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.0040674 | 0.0040674 | 0.0040674 | 0.0 | 0.13 Other | | 0.3074 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 588 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 : 201653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201653 -517.15666 -517.15666 3599444.9 159674.52 8575945.5 2062714.7 -517.15666 0 201700 -520.52969 -520.52969 6852.7597 35467.242 -28730.197 13821.234 -520.52969 0 201800 -523.43847 -523.43847 -6624.3288 1764.8503 -33113.554 11475.717 -523.43847 0 201900 -523.43886 -523.43886 -22002.842 4382.8728 -33232.888 -37158.512 -523.43886 0 201989 -523.43901 -523.43901 -13582.301 -10213.033 -6895.5078 -23638.361 -523.43901 0 Loop time of 1.75515 on 1 procs for 336 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 = -517.156656901 -523.439014403 -523.439014403 Force two-norm initial, final = 8044.89 22.0273 Force max component initial, final = 6778.75 18.7709 Final line search alpha, max atom move = 1.30063e-07 2.44141e-06 Iterations, force evaluations = 336 5946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4176 | 1.4176 | 1.4176 | 0.0 | 80.77 Neigh | 0.10226 | 0.10226 | 0.10226 | 0.0 | 5.83 Comm | 0.061692 | 0.061692 | 0.061692 | 0.0 | 3.51 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.0023115 | 0.0023115 | 0.0023115 | 0.0 | 0.13 Other | | 0.1713 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 316 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201989 -522.50749 -522.50749 -12139.655 -9732.5823 -3208.99 -23477.392 -522.50749 0 202000 -522.51456 -522.51456 2886439.7 817897.15 1461686.7 6379735.2 -522.51456 0 202100 -524.29568 -524.29568 -3318.6479 -801.648 1666.8993 -10821.195 -524.29568 0 202200 -524.29576 -524.29576 -13485.955 -5220.3785 -1896.7695 -33340.716 -524.29576 0 202300 -527.30071 -527.30071 -3255.6756 -4298.1952 -6670.9246 1202.0929 -527.30071 0 202400 -527.30271 -527.30271 3015.3067 -2562.0169 -2185.9165 13793.854 -527.30271 0 202500 -527.30341 -527.30341 85502.295 -66994.073 130041.72 193459.23 -527.30341 0 202560 -527.3037 -527.3037 5897.023 -653.9752 -1113.0099 19458.054 -527.3037 0 Loop time of 3.20497 on 1 procs for 571 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.507492606 -527.303697815 -527.303698076 Force two-norm initial, final = 21.2478 16.1238 Force max component initial, final = 18.6422 15.4431 Final line search alpha, max atom move = 1.22466e-06 1.89126e-05 Iterations, force evaluations = 571 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5701 | 2.5701 | 2.5701 | 0.0 | 80.19 Neigh | 0.19399 | 0.19399 | 0.19399 | 0.0 | 6.05 Comm | 0.1145 | 0.1145 | 0.1145 | 0.0 | 3.57 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.00 Modify | 0.004221 | 0.004221 | 0.004221 | 0.0 | 0.13 Other | | 0.322 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 554 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 : 202560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202560 -527.41206 -527.41206 5521.79 -515.56043 -1298.661 18379.591 -527.41206 0 202600 -527.4122 -527.4122 -150.6 -620.93456 -5484.2614 5653.396 -527.4122 0 202700 -527.41472 -527.41472 -4791.7354 -4209.5206 -3145.3203 -7020.3654 -527.41472 0 202800 -527.41477 -527.41477 1298.7739 -319.27959 -2048.3419 6263.9431 -527.41477 0 202900 -527.41489 -527.41489 7319.8335 12469.733 -9982.9487 19472.716 -527.41489 0 203000 -527.4153 -527.4153 -4179.8804 8389.1754 -14738.933 -6189.8834 -527.4153 0 203100 -527.41532 -527.41532 -25821.959 -4096.1928 -19004.174 -54365.511 -527.41532 0 203111 -527.41532 -527.41532 724.4043 884.51068 -3002.8918 4291.5941 -527.41532 0 Loop time of 3.31775 on 1 procs for 551 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.412056164 -527.415318448 -527.415318451 Force two-norm initial, final = 15.291 5.16557 Force max component initial, final = 14.5676 3.39775 Final line search alpha, max atom move = 3.02816e-07 1.02889e-06 Iterations, force evaluations = 551 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7116 | 2.7116 | 2.7116 | 0.0 | 81.73 Neigh | 0.15589 | 0.15589 | 0.15589 | 0.0 | 4.70 Comm | 0.11456 | 0.11456 | 0.11456 | 0.0 | 3.45 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.00 Modify | 0.0042729 | 0.0042729 | 0.0042729 | 0.0 | 0.13 Other | | 0.3314 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 439 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 : 203111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203111 -527.50583 -527.50583 296.02794 951.84856 -3182.437 3118.6723 -527.50583 0 203200 -527.50588 -527.50588 -30686.389 -17193.451 -9125.2132 -65740.502 -527.50588 0 203300 -527.50597 -527.50597 -5944.1989 -3850.5986 -3203.6946 -10778.304 -527.50597 0 203400 -527.50601 -527.50601 2038.8778 9202.9465 -9992.8513 6906.5382 -527.50601 0 203500 -527.50604 -527.50604 2174.5322 -405.9944 -159.26874 7088.8598 -527.50604 0 203600 -527.50618 -527.50618 2116.2238 -413.84124 -23.309086 6785.8216 -527.50618 0 203635 -527.50618 -527.50618 2531.7734 -133.50062 34.679458 7694.1413 -527.50618 0 Loop time of 3.05315 on 1 procs for 524 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.505832264 -527.506177329 -527.506177329 Force two-norm initial, final = 4.69647 6.75601 Force max component initial, final = 2.51992 6.09152 Final line search alpha, max atom move = 4.00776e-07 2.44134e-06 Iterations, force evaluations = 524 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4714 | 2.4714 | 2.4714 | 0.0 | 80.95 Neigh | 0.16855 | 0.16855 | 0.16855 | 0.0 | 5.52 Comm | 0.1083 | 0.1083 | 0.1083 | 0.0 | 3.55 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.0041258 | 0.0041258 | 0.0041258 | 0.0 | 0.14 Other | | 0.3007 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 511 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 : 203635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203635 -527.56917 -527.56917 253705.83 184044.6 12759.027 564313.85 -527.56917 0 203700 -527.64192 -527.64192 -56236.935 8808.9157 -53032.591 -124487.13 -527.64192 0 203800 -527.64372 -527.64372 9470.2218 2583.5998 2925.2438 22901.822 -527.64372 0 203900 -528.62222 -528.62222 -317.63413 3015.3744 -534.88422 -3433.3925 -528.62222 0 203978 -528.62262 -528.62262 -5297.9237 -602.90561 -863.22086 -14427.645 -528.62262 0 Loop time of 1.91773 on 1 procs for 343 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -527.569173919 -528.622616723 -528.622616723 Force two-norm initial, final = 493.909 13.0963 Force max component initial, final = 446.775 11.4047 Final line search alpha, max atom move = 2.9025e-08 3.31022e-07 Iterations, force evaluations = 343 6313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5502 | 1.5502 | 1.5502 | 0.0 | 80.83 Neigh | 0.10886 | 0.10886 | 0.10886 | 0.0 | 5.68 Comm | 0.068279 | 0.068279 | 0.068279 | 0.0 | 3.56 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.0025051 | 0.0025051 | 0.0025051 | 0.0 | 0.13 Other | | 0.1879 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 332 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 : 203978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203978 -527.58809 -527.58809 -78273.567 -57385.539 -4490.7517 -172944.41 -527.58809 0 204000 -527.58938 -527.58938 -221575.26 -118254.4 -56941.595 -489529.77 -527.58938 0 204100 -527.60938 -527.60938 -89776.448 -26484.806 -42315.168 -200529.37 -527.60938 0 204200 -527.61016 -527.61016 21084.346 7264.6689 11393.272 44595.098 -527.61016 0 204300 -527.61086 -527.61086 -2792.9299 10326.569 -9846.9615 -8858.3972 -527.61086 0 204400 -527.61096 -527.61096 11862.43 852.4961 11488.02 23246.775 -527.61096 0 204500 -527.61106 -527.61106 2463.6768 1444.0805 3475.023 2471.927 -527.61106 0 204515 -527.61106 -527.61106 7096.1872 3823.5403 4732.3287 12732.693 -527.61106 0 Loop time of 3.09214 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.588089636 -527.611061761 -527.611061765 Force two-norm initial, final = 149.143 11.7632 Force max component initial, final = 136.75 10.0684 Final line search alpha, max atom move = 2.71823e-07 2.73683e-06 Iterations, force evaluations = 537 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5059 | 2.5059 | 2.5059 | 0.0 | 81.04 Neigh | 0.1612 | 0.1612 | 0.1612 | 0.0 | 5.21 Comm | 0.11044 | 0.11044 | 0.11044 | 0.0 | 3.57 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.00 Modify | 0.0042279 | 0.0042279 | 0.0042279 | 0.0 | 0.14 Other | | 0.3102 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 483 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 : 204515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204515 -524.07552 -524.07552 -5857626.1 -2293989 -2559004.2 -12719885 -524.07552 0 204600 -524.35309 -524.35309 92618.006 9176.6033 63325.008 205352.41 -524.35309 0 204700 -524.35321 -524.35321 695.81164 1959.186 1795.8565 -1667.6075 -524.35321 0 204800 -524.35335 -524.35335 4056.9735 2796.3378 3509.2071 5865.3756 -524.35335 0 204900 -524.35444 -524.35444 3130.7969 1422.75 2620.8883 5348.7523 -524.35444 0 205000 -524.35445 -524.35445 2693.6443 1911.7215 1767.8214 4401.3901 -524.35445 0 205044 -524.35447 -524.35447 3410.5354 3156.3618 1075.406 5999.8384 -524.35447 0 Loop time of 3.13141 on 1 procs for 529 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.075523474 -524.354468225 -524.354468228 Force two-norm initial, final = 10977.5 5.97371 Force max component initial, final = 10057.6 4.74671 Final line search alpha, max atom move = 6.52522e-07 3.09734e-06 Iterations, force evaluations = 529 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5138 | 2.5138 | 2.5138 | 0.0 | 80.28 Neigh | 0.18812 | 0.18812 | 0.18812 | 0.0 | 6.01 Comm | 0.11423 | 0.11423 | 0.11423 | 0.0 | 3.65 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.00 Modify | 0.0041864 | 0.0041864 | 0.0041864 | 0.0 | 0.13 Other | | 0.3109 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 566 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 : 205044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205044 -522.97048 -522.97048 16018070 5672266.8 7003340.7 35378603 -522.97048 0 205100 -529.33813 -529.33813 463313.01 481271.18 -115038.63 1023706.5 -529.33813 0 205200 -529.47272 -529.47272 -26453.195 306682.02 -331345.79 -54695.814 -529.47272 0 205300 -529.47728 -529.47728 9757.1704 12254.207 -3990.5875 21007.892 -529.47728 0 205388 -529.47728 -529.47728 7036.7462 2320.2306 3745.7077 15044.3 -529.47728 0 Loop time of 1.9194 on 1 procs for 344 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 = -522.970480623 -529.477284145 -529.477284145 Force two-norm initial, final = 29690.1 14.0129 Force max component initial, final = 27985 11.9012 Final line search alpha, max atom move = 2.05138e-07 2.44139e-06 Iterations, force evaluations = 344 6247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5419 | 1.5419 | 1.5419 | 0.0 | 80.33 Neigh | 0.11714 | 0.11714 | 0.11714 | 0.0 | 6.10 Comm | 0.069044 | 0.069044 | 0.069044 | 0.0 | 3.60 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.0024657 | 0.0024657 | 0.0024657 | 0.0 | 0.13 Other | | 0.1888 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 353 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 : 205388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205388 -527.50923 -527.50923 8791.6209 2900.1536 4723.3389 18751.37 -527.50923 0 205400 -527.50923 -527.50923 -323.89774 914.71216 -425.85753 -1460.5479 -527.50923 0 205500 -527.50924 -527.50924 -216.94042 1103.7772 -578.92948 -1175.669 -527.50924 0 205600 -527.50935 -527.50935 9100.2781 14111.11 -6362.7077 19552.432 -527.50935 0 205700 -527.50936 -527.50936 207.00491 312.00673 500.08835 -191.08034 -527.50936 0 205800 -527.50951 -527.50951 11114.528 14620.209 -5380.4599 24103.836 -527.50951 0 205883 -527.50952 -527.50952 11301.737 4292.3087 5193.6147 24419.286 -527.50952 0 Loop time of 3.08476 on 1 procs for 495 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.509225849 -527.509518717 -527.509518717 Force two-norm initial, final = 16.2083 20.8769 Force max component initial, final = 14.8356 19.3208 Final line search alpha, max atom move = 2.52723e-07 4.88281e-06 Iterations, force evaluations = 495 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4785 | 2.4785 | 2.4785 | 0.0 | 80.35 Neigh | 0.18855 | 0.18855 | 0.18855 | 0.0 | 6.11 Comm | 0.11031 | 0.11031 | 0.11031 | 0.0 | 3.58 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.00 Modify | 0.0041161 | 0.0041161 | 0.0041161 | 0.0 | 0.13 Other | | 0.3032 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 574 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 : 205883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205883 -527.4181 -527.4181 11603.23 4139.4798 5390.3137 25279.897 -527.4181 0 205900 -527.41813 -527.41813 13163.876 10503.658 482.57888 28505.39 -527.41813 0 206000 -527.41817 -527.41817 -1563.5452 -910.06699 57.934495 -3838.503 -527.41817 0 206100 -527.4182 -527.4182 -7146.2757 -2501.2843 -2757.5923 -16179.951 -527.4182 0 206200 -527.42166 -527.42166 -24984.77 -19622.914 -442.73619 -54888.659 -527.42166 0 206300 -527.42185 -527.42185 -1975.9151 -417.36808 -1455.9725 -4054.4048 -527.42185 0 206389 -527.42204 -527.42204 -17.09135 -565.58128 345.45436 168.85287 -527.42204 0 Loop time of 3.04242 on 1 procs for 506 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.4180985 -527.422044313 -527.422044412 Force two-norm initial, final = 21.5174 1.5734 Force max component initial, final = 20.001 0.590696 Final line search alpha, max atom move = 3.53433e-06 2.08772e-06 Iterations, force evaluations = 506 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4711 | 2.4711 | 2.4711 | 0.0 | 81.22 Neigh | 0.1574 | 0.1574 | 0.1574 | 0.0 | 5.17 Comm | 0.10816 | 0.10816 | 0.10816 | 0.0 | 3.56 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.0040731 | 0.0040731 | 0.0040731 | 0.0 | 0.13 Other | | 0.3016 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 483 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 : 206389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206389 -527.31063 -527.31063 374.73001 -712.84536 557.4256 1279.6098 -527.31063 0 206400 -527.31063 -527.31063 15918.709 12794.937 -638.63407 35599.824 -527.31063 0 206500 -527.31064 -527.31064 3483.1709 6875.9764 -4432.8073 8006.3437 -527.31064 0 206600 -527.31114 -527.31114 5266.6212 2671.4511 1599.3437 11529.069 -527.31114 0 206700 -527.31116 -527.31116 12127.684 3859.8143 5708.3436 26814.895 -527.31116 0 206800 -527.31134 -527.31134 10441.567 6178.9753 2201.8566 22943.869 -527.31134 0 206877 -527.31135 -527.31135 11142.303 4339.8639 4481.3317 24605.714 -527.31135 0 Loop time of 3.00528 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 = max force evaluations Energy initial, next-to-last, final = -527.310631757 -527.31134727 -527.31134737 Force two-norm initial, final = 1.93915 21.1627 Force max component initial, final = 1.01218 19.4602 Final line search alpha, max atom move = 3.43684e-07 6.68817e-06 Iterations, force evaluations = 488 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3902 | 2.3902 | 2.3902 | 0.0 | 79.53 Neigh | 0.21229 | 0.21229 | 0.21229 | 0.0 | 7.06 Comm | 0.1086 | 0.1086 | 0.1086 | 0.0 | 3.61 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.0038772 | 0.0038772 | 0.0038772 | 0.0 | 0.13 Other | | 0.2903 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 661 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 : 206877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206877 -527.19009 -527.19009 11520.116 4133.1145 4615.6593 25811.575 -527.19009 0 206900 -527.19009 -527.19009 2539.4522 640.08663 1069.8338 5908.4362 -527.19009 0 206972 -527.19009 -527.19009 4664.9617 1502.5178 1877.514 10614.853 -527.19009 0 Loop time of 0.590526 on 1 procs for 95 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -527.190088538 -527.190091902 -527.190091902 Force two-norm initial, final = 22.0392 9.01645 Force max component initial, final = 20.4125 8.3945 Final line search alpha, max atom move = 3.41697e-08 2.86838e-07 Iterations, force evaluations = 95 1971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47199 | 0.47199 | 0.47199 | 0.0 | 79.93 Neigh | 0.038962 | 0.038962 | 0.038962 | 0.0 | 6.60 Comm | 0.021247 | 0.021247 | 0.021247 | 0.0 | 3.60 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.13 Other | | 0.05754 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 120 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 : 206972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206972 -527.06771 -527.06771 4944.0995 1136.8888 1913.8642 11781.546 -527.06771 0 207000 -527.06771 -527.06771 -1801.9426 -975.45748 -1344.473 -3085.8973 -527.06771 0 207100 -527.06771 -527.06771 2076.6097 -6285.8536 7044.9181 5470.7646 -527.06771 0 207109 -527.06771 -527.06771 2244.8702 -650.15571 1554.4757 5830.2906 -527.06771 0 Loop time of 0.801918 on 1 procs for 137 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -527.06770666 -527.067714742 -527.067714742 Force two-norm initial, final = 9.87591 5.28325 Force max component initial, final = 9.31715 4.61073 Final line search alpha, max atom move = 4.47798e-07 2.06467e-06 Iterations, force evaluations = 137 2764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65477 | 0.65477 | 0.65477 | 0.0 | 81.65 Neigh | 0.039356 | 0.039356 | 0.039356 | 0.0 | 4.91 Comm | 0.028078 | 0.028078 | 0.028078 | 0.0 | 3.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.13 Other | | 0.07865 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 124 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 : 207109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207109 -526.95 -526.95 2475.6349 -1050.5392 1549.6809 6927.7632 -526.95 0 207200 -526.95008 -526.95008 -3560.0149 -3763.1006 -353.45865 -6563.4856 -526.95008 0 207300 -526.9503 -526.9503 3699.9287 956.45372 1040.9109 9102.4216 -526.9503 0 207314 -526.9503 -526.9503 3255.689 696.9424 951.62949 8118.4951 -526.9503 0 Loop time of 1.22347 on 1 procs for 205 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 = -526.949997891 -526.950300746 -526.950300746 Force two-norm initial, final = 6.13594 6.87481 Force max component initial, final = 5.47863 6.41932 Final line search alpha, max atom move = 3.80321e-07 2.4414e-06 Iterations, force evaluations = 205 4073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98168 | 0.98168 | 0.98168 | 0.0 | 80.24 Neigh | 0.077112 | 0.077112 | 0.077112 | 0.0 | 6.30 Comm | 0.043983 | 0.043983 | 0.043983 | 0.0 | 3.59 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.0016446 | 0.0016446 | 0.0016446 | 0.0 | 0.13 Other | | 0.119 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 237 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 : 207314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207314 -527.6973 -527.6973 -1243299.9 -16618.363 -3016247.5 -697033.78 -527.6973 0 207400 -528.54485 -528.54485 -1720538.6 -1204294.7 -815346.57 -3141974.5 -528.54485 0 207500 -528.60007 -528.60007 -731536.16 -245961.2 -396584.48 -1552062.8 -528.60007 0 207600 -528.61248 -528.61248 -10828.782 -4686.7567 5966.9224 -33766.511 -528.61248 0 207673 -528.61249 -528.61249 1385.1417 641.19649 722.6187 2791.61 -528.61249 0 Loop time of 1.97725 on 1 procs for 359 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -527.697299946 -528.612485693 -528.612485693 Force two-norm initial, final = 2476.39 2.58032 Force max component initial, final = 2384.99 2.20179 Final line search alpha, max atom move = 7.17187e-08 1.5791e-07 Iterations, force evaluations = 359 6485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5519 | 1.5519 | 1.5519 | 0.0 | 78.49 Neigh | 0.16374 | 0.16374 | 0.16374 | 0.0 | 8.28 Comm | 0.071882 | 0.071882 | 0.071882 | 0.0 | 3.64 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.0023928 | 0.0023928 | 0.0023928 | 0.0 | 0.12 Other | | 0.1873 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 500 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 : 207673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207673 -527.25873 -527.25873 9107592.6 67087.494 22028350 5227339.9 -527.25873 0 207700 -528.87409 -528.87409 460933.58 339581.39 229654.86 813564.5 -528.87409 0 207740 -528.87534 -528.87534 1994.9265 1026.5693 1192.5542 3765.6559 -528.87534 0 Loop time of 0.336315 on 1 procs for 67 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -527.258727359 -528.875336266 -528.875336266 Force two-norm initial, final = 17960.6 3.48588 Force max component initial, final = 17372.1 2.97044 Final line search alpha, max atom move = 3.36253e-07 9.98822e-07 Iterations, force evaluations = 67 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27155 | 0.27155 | 0.27155 | 0.0 | 80.74 Neigh | 0.019356 | 0.019356 | 0.019356 | 0.0 | 5.76 Comm | 0.012187 | 0.012187 | 0.012187 | 0.0 | 3.62 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.13 Other | | 0.03277 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 60 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 : 207740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207740 -526.72366 -526.72366 -115337.74 1073.3943 -284084.13 -63002.493 -526.72366 0 207800 -528.3691 -528.3691 171584.58 572300.52 -2673.3904 -54873.385 -528.3691 0 207900 -528.46906 -528.46906 5209.362 714.82729 8029.4904 6883.7684 -528.46906 0 208000 -528.46908 -528.46908 3533.7747 1016.9019 1897.9741 7686.4481 -528.46908 0 208007 -528.46908 -528.46908 2818.1979 769.84112 1506.4301 6178.3224 -528.46908 0 Loop time of 1.48106 on 1 procs for 267 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 = -526.723662652 -528.469078994 -528.469078994 Force two-norm initial, final = 230.858 5.61811 Force max component initial, final = 224.084 4.86952 Final line search alpha, max atom move = 5.0133e-07 2.44124e-06 Iterations, force evaluations = 267 4955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1843 | 1.1843 | 1.1843 | 0.0 | 79.96 Neigh | 0.098893 | 0.098893 | 0.098893 | 0.0 | 6.68 Comm | 0.053259 | 0.053259 | 0.053259 | 0.0 | 3.60 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.0018704 | 0.0018704 | 0.0018704 | 0.0 | 0.13 Other | | 0.1427 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 307 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 : 208007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208007 -518.69749 -518.69749 -16395305 -6965.8335 -39593978 -9584970.6 -518.69749 0 208100 -528.77576 -528.77576 195.68821 1319.1214 -1139.149 407.09215 -528.77576 0 208200 -528.77578 -528.77578 -2252.4787 137.25009 -1195.8365 -5698.8499 -528.77578 0 208300 -528.77882 -528.77882 3651.1733 8283.0313 -13078.703 15749.191 -528.77882 0 208400 -528.77882 -528.77882 -1042.6469 -306.0962 -3613.2613 791.4167 -528.77882 0 208404 -528.77882 -528.77882 -1042.6221 -306.11129 -3613.1486 791.39352 -528.77882 0 Loop time of 2.34012 on 1 procs for 397 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 = -518.697493048 -528.778821578 -528.778821578 Force two-norm initial, final = 32306.5 3.81651 Force max component initial, final = 31210.5 2.84678 Final line search alpha, max atom move = 4.288e-07 1.2207e-06 Iterations, force evaluations = 397 7899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9217 | 1.9217 | 1.9217 | 0.0 | 82.12 Neigh | 0.098352 | 0.098352 | 0.098352 | 0.0 | 4.20 Comm | 0.081981 | 0.081981 | 0.081981 | 0.0 | 3.50 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.00 Modify | 0.0031583 | 0.0031583 | 0.0031583 | 0.0 | 0.13 Other | | 0.2348 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 301 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 : 208404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208404 -527.79572 -527.79572 9367883.3 597.04037 22619123 5483929.5 -527.79572 0 208500 -528.77241 -528.77241 13339.544 8804.9998 8378.4146 22835.219 -528.77241 0 208600 -528.77242 -528.77242 7280.4945 2697.44 2582.3727 16561.671 -528.77242 0 208700 -528.77246 -528.77246 -396.45799 -331.95926 -143.49402 -713.92069 -528.77246 0 208800 -528.77248 -528.77248 -15.534963 1883.5076 -6747.0098 4816.8973 -528.77248 0 208900 -530.54447 -530.54447 505148.68 144697.39 388514.23 982234.43 -530.54447 0 208915 -530.54527 -530.54527 -469939.17 -147777.13 -354513.16 -907527.23 -530.54527 0 Loop time of 3.15645 on 1 procs for 511 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.795717053 -530.545198786 -530.545268619 Force two-norm initial, final = 18437.7 819.945 Force max component initial, final = 17810.7 716.288 Final line search alpha, max atom move = 2.55571e-08 1.83063e-05 Iterations, force evaluations = 511 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.529 | 2.529 | 2.529 | 0.0 | 80.12 Neigh | 0.18537 | 0.18537 | 0.18537 | 0.0 | 5.87 Comm | 0.1154 | 0.1154 | 0.1154 | 0.0 | 3.66 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.0043108 | 0.0043108 | 0.0043108 | 0.0 | 0.14 Other | | 0.3223 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 538 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 : 208915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208915 -510.60695 -510.60695 -14711799 -169799.57 -34801867 -9163730.9 -510.60695 0 209000 -530.56455 -530.56455 11422.636 2323.7269 12699.963 19244.22 -530.56455 0 209100 -530.56456 -530.56456 -11255.029 -5543.0268 -8067.7047 -20154.356 -530.56456 0 209200 -530.56456 -530.56456 975.71265 67.322667 697.05124 2162.7641 -530.56456 0 209300 -530.56456 -530.56456 -729.33004 581.53012 -775.46231 -1994.0579 -530.56456 0 209337 -530.56456 -530.56456 -361.32568 149.41906 -1804.1035 570.70745 -530.56456 0 Loop time of 2.51967 on 1 procs for 422 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 = -510.606945709 -530.564562681 -530.564562681 Force two-norm initial, final = 28548.7 1.68944 Force max component initial, final = 27446 1.42245 Final line search alpha, max atom move = 8.58143e-07 1.22066e-06 Iterations, force evaluations = 422 8589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0479 | 2.0479 | 2.0479 | 0.0 | 81.28 Neigh | 0.12391 | 0.12391 | 0.12391 | 0.0 | 4.92 Comm | 0.09088 | 0.09088 | 0.09088 | 0.0 | 3.61 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Modify | 0.0034256 | 0.0034256 | 0.0034256 | 0.0 | 0.14 Other | | 0.2535 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 381 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 : 209337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209337 -511.78426 -511.78426 -41102865 -8221344.7 -52674770 -62412480 -511.78426 0 209400 -518.81749 -518.81749 -23575.717 -15194.4 -1882.9092 -53649.841 -518.81749 0 209500 -518.81768 -518.81768 -27075.592 -9619.24 -10117.52 -61490.016 -518.81768 0 209600 -518.81804 -518.81804 6160.3465 6876.8749 340.6463 11263.518 -518.81804 0 209700 -518.8185 -518.8185 1878.1475 11828.744 -7938.8987 1744.5975 -518.8185 0 209800 -518.82093 -518.82093 -13239.666 -18785.515 9508.9521 -30442.434 -518.82093 0 209832 -518.82098 -518.82098 5502.2984 6260.0735 122.07063 10124.751 -518.82098 0 Loop time of 2.94478 on 1 procs for 495 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -511.784257572 -518.820975128 -518.820975416 Force two-norm initial, final = 66323.2 11.925 Force max component initial, final = 49192.2 8.02742 Final line search alpha, max atom move = 9.64701e-08 7.74406e-07 Iterations, force evaluations = 495 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3609 | 2.3609 | 2.3609 | 0.0 | 80.17 Neigh | 0.20316 | 0.20316 | 0.20316 | 0.0 | 6.90 Comm | 0.10281 | 0.10281 | 0.10281 | 0.0 | 3.49 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.00 Modify | 0.0038309 | 0.0038309 | 0.0038309 | 0.0 | 0.13 Other | | 0.274 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 637 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 : 209832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209832 -514.82799 -514.82799 11656131 4438788.1 5287743.1 25241862 -514.82799 0 209900 -520.35526 -520.35526 25340.897 14349.271 6624.3058 55049.114 -520.35526 0 210000 -522.94117 -522.94117 -608638.23 -656251.22 202968.06 -1372631.5 -522.94117 0 210100 -522.97729 -522.97729 22302.467 -8276.0801 9030.8971 66152.584 -522.97729 0 210200 -522.97763 -522.97763 -61373.4 -56869.611 -9939.0382 -117311.55 -522.97763 0 210300 -522.97804 -522.97804 -42989.772 -46029.532 -5958.1896 -76981.595 -522.97804 0 210375 -522.9786 -522.9786 -41959.95 -45371.861 -5718.0897 -74789.898 -522.9786 0 Loop time of 3.01478 on 1 procs for 543 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -514.827990023 -522.978590862 -522.978602663 Force two-norm initial, final = 21611.6 98.6771 Force max component initial, final = 19785.1 58.8342 Final line search alpha, max atom move = 2.08905e-06 0.000122907 Iterations, force evaluations = 543 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.406 | 2.406 | 2.406 | 0.0 | 79.81 Neigh | 0.20021 | 0.20021 | 0.20021 | 0.0 | 6.64 Comm | 0.10923 | 0.10923 | 0.10923 | 0.0 | 3.62 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.0040264 | 0.0040264 | 0.0040264 | 0.0 | 0.13 Other | | 0.2952 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 616 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 : 210375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210375 -522.19041 -522.19041 -31000.881 -40879.823 -671.78503 -51451.034 -522.19041 0 210400 -522.19077 -522.19077 -17211.026 -32349.814 2046.2515 -21329.514 -522.19077 0 210500 -522.19123 -522.19123 -80725.01 -70805.219 -10462.14 -160907.67 -522.19123 0 210600 -522.20849 -522.20849 3570.3222 -18173.876 6286.8281 22598.015 -522.20849 0 210700 -522.20882 -522.20882 14213.578 -11720.916 8386.3742 45975.276 -522.20882 0 210800 -522.20955 -522.20955 -128063.13 -97500.545 -19643.541 -267045.31 -522.20955 0 210896 -522.21011 -522.21011 -8934.2136 -25560.452 3833.2988 -5075.4879 -522.21011 0 Loop time of 2.9146 on 1 procs for 521 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.190412635 -522.210103595 -522.210106957 Force two-norm initial, final = 87.5503 34.62 Force max component initial, final = 40.8041 20.2796 Final line search alpha, max atom move = 1.75584e-08 3.56077e-07 Iterations, force evaluations = 521 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3574 | 2.3574 | 2.3574 | 0.0 | 80.88 Neigh | 0.15876 | 0.15876 | 0.15876 | 0.0 | 5.45 Comm | 0.10491 | 0.10491 | 0.10491 | 0.0 | 3.60 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.0038602 | 0.0038602 | 0.0038602 | 0.0 | 0.13 Other | | 0.2896 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 499 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 : 210896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210896 -518.00616 -518.00616 -18999056 -14357526 -898536.16 -41741106 -518.00616 0 210900 -522.94873 -522.94873 -4941816 -3382530.6 -597329.36 -10845588 -522.94873 0 211000 -523.22853 -523.22853 230305.39 57487.114 98184.807 535244.24 -523.22853 0 211074 -523.34814 -523.34814 -63497.833 -92042.827 21796.769 -120247.44 -523.34814 0 Loop time of 1.0416 on 1 procs for 178 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 = -518.006157644 -523.348142174 -523.348142174 Force two-norm initial, final = 37442.8 246.561 Force max component initial, final = 33086 95.3878 Final line search alpha, max atom move = 5.12336e-08 4.88706e-06 Iterations, force evaluations = 178 3227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80073 | 0.80073 | 0.80073 | 0.0 | 76.88 Neigh | 0.098877 | 0.098877 | 0.098877 | 0.0 | 9.49 Comm | 0.039492 | 0.039492 | 0.039492 | 0.0 | 3.79 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.0014009 | 0.0014009 | 0.0014009 | 0.0 | 0.13 Other | | 0.1011 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 298 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211074 -522.4346 -522.4346 133080.12 56834.09 31300.63 311105.64 -522.4346 0 211100 -522.43879 -522.43879 -161597.81 -116432.29 -26843.738 -341517.41 -522.43879 0 211200 -522.44012 -522.44012 7396.667 -14539.134 6471.7749 30257.36 -522.44012 0 211300 -522.44091 -522.44091 -45167.357 -45280.9 -3906.4213 -86314.749 -522.44091 0 211400 -525.88554 -525.88554 -20715.662 -17936.944 12195.986 -56406.029 -525.88554 0 211500 -525.89128 -525.89128 -723.40496 2852.8198 3080.6161 -8103.6508 -525.89128 0 211597 -525.8913 -525.8913 -19413.817 -5253.0183 -3545.2628 -49443.17 -525.8913 0 Loop time of 2.97651 on 1 procs for 523 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.43460304 -525.891297574 -525.891297574 Force two-norm initial, final = 323.511 40.3423 Force max component initial, final = 246.546 38.8616 Final line search alpha, max atom move = 1.81371e-08 7.04839e-07 Iterations, force evaluations = 523 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3797 | 2.3797 | 2.3797 | 0.0 | 79.95 Neigh | 0.19547 | 0.19547 | 0.19547 | 0.0 | 6.57 Comm | 0.10744 | 0.10744 | 0.10744 | 0.0 | 3.61 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.0039625 | 0.0039625 | 0.0039625 | 0.0 | 0.13 Other | | 0.2898 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 622 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 : 211597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211597 -526.00574 -526.00574 -19578.274 -4941.4339 -3613.7613 -50179.628 -526.00574 0 211600 -526.00574 -526.00574 -2913.9485 2170.8223 2421.0497 -13333.718 -526.00574 0 211700 -526.00577 -526.00577 -10012.091 -326.29427 -718.60175 -28991.376 -526.00577 0 211800 -526.00584 -526.00584 117.14481 -17127.74 24181.517 -6702.3429 -526.00584 0 211900 -526.00587 -526.00587 -1329.1785 2770.4546 2955.989 -9713.9792 -526.00587 0 212000 -526.00602 -526.00602 -28935.343 -9154.9437 -7028.9047 -70622.181 -526.00602 0 212075 -526.00603 -526.00603 -2931.3223 2050.8057 2275.2864 -13120.059 -526.00603 0 Loop time of 2.83586 on 1 procs for 478 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 = -526.005738007 -526.006033051 -526.006033051 Force two-norm initial, final = 40.9821 10.9459 Force max component initial, final = 39.5519 10.3421 Final line search alpha, max atom move = 1.18028e-07 1.22066e-06 Iterations, force evaluations = 478 9257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2099 | 2.2099 | 2.2099 | 0.0 | 77.93 Neigh | 0.2528 | 0.2528 | 0.2528 | 0.0 | 8.91 Comm | 0.10404 | 0.10404 | 0.10404 | 0.0 | 3.67 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.0036762 | 0.0036762 | 0.0036762 | 0.0 | 0.13 Other | | 0.2653 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 800 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 : 212075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212075 -526.11789 -526.11789 -3245.733 2221.1565 2117.7414 -14076.097 -526.11789 0 212100 -526.11789 -526.11789 -1934.2412 2779.5747 2594.0946 -11176.393 -526.11789 0 212163 -526.11798 -526.11798 -3838.9535 -3994.6997 7820.6847 -15342.846 -526.11798 0 Loop time of 0.503646 on 1 procs for 88 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.117888622 -526.117981302 -526.117981302 Force two-norm initial, final = 11.6636 14.2694 Force max component initial, final = 11.0956 12.0944 Final line search alpha, max atom move = 1.00931e-07 1.2207e-06 Iterations, force evaluations = 88 1683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39245 | 0.39245 | 0.39245 | 0.0 | 77.92 Neigh | 0.045243 | 0.045243 | 0.045243 | 0.0 | 8.98 Comm | 0.018423 | 0.018423 | 0.018423 | 0.0 | 3.66 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.13 Other | | 0.04686 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 146 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 : 212163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212163 -526.2179 -526.2179 -4269.4511 -3921.1189 7640.2179 -16527.452 -526.2179 0 212200 -526.21791 -526.21791 3004.341 2169.2502 7262.9225 -419.14961 -526.21791 0 212300 -526.21805 -526.21805 -3688.5913 -3075.5879 7141.6857 -15131.872 -526.21805 0 212400 -526.21807 -526.21807 1617.6906 21922.783 -13905.454 -3164.2566 -526.21807 0 212500 -526.21809 -526.21809 -1949.4604 2541.0311 2808.3354 -11197.748 -526.21809 0 212600 -526.2181 -526.2181 -2309.7454 2405.7073 2655.8909 -11990.834 -526.2181 0 212604 -526.2181 -526.2181 -2309.7462 2405.7069 2655.8906 -11990.836 -526.2181 0 Loop time of 2.46841 on 1 procs for 441 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 = -526.217897321 -526.218101427 -526.218101427 Force two-norm initial, final = 15.0051 10.1122 Force max component initial, final = 13.0282 9.45258 Final line search alpha, max atom move = 1.2914e-07 1.2207e-06 Iterations, force evaluations = 441 8312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9326 | 1.9326 | 1.9326 | 0.0 | 78.29 Neigh | 0.21106 | 0.21106 | 0.21106 | 0.0 | 8.55 Comm | 0.089573 | 0.089573 | 0.089573 | 0.0 | 3.63 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.00 Modify | 0.0031803 | 0.0031803 | 0.0031803 | 0.0 | 0.13 Other | | 0.2319 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 686 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 : 212604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212604 -526.29764 -526.29764 -2723.2702 2442.549 2524.2538 -13136.613 -526.29764 0 212700 -526.29764 -526.29764 -1534.7706 2660.1586 3244.0286 -10508.499 -526.29764 0 212800 -526.29764 -526.29764 -1528.252 2662.9489 3246.3818 -10494.087 -526.29764 0 212900 -526.29767 -526.29767 -1339.4289 2882.4325 3148.2898 -10049.009 -526.29767 0 213000 -526.29791 -526.29791 -2057.5484 2517.15 2747.1691 -11436.964 -526.29791 0 213100 -526.29794 -526.29794 -1019.1939 2948.6097 3119.8742 -9126.0656 -526.29794 0 213126 -526.29794 -526.29794 -15874.734 -3399.1398 -2261.1869 -41963.876 -526.29794 0 Loop time of 3.03431 on 1 procs for 522 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.297638043 -526.297943946 -526.297944335 Force two-norm initial, final = 10.9576 34.2091 Force max component initial, final = 10.3557 33.0832 Final line search alpha, max atom move = 5.83778e-08 1.93132e-06 Iterations, force evaluations = 522 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3362 | 2.3362 | 2.3362 | 0.0 | 76.99 Neigh | 0.29832 | 0.29832 | 0.29832 | 0.0 | 9.83 Comm | 0.11303 | 0.11303 | 0.11303 | 0.0 | 3.72 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.00 Modify | 0.0038729 | 0.0038729 | 0.0038729 | 0.0 | 0.13 Other | | 0.2829 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 964 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 : 213126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213126 -515.20362 -515.20362 14303544 10728003 683452.72 31499176 -515.20362 0 213200 -523.86912 -523.86912 47512.914 24379.889 22840.413 95318.44 -523.86912 0 213300 -523.87465 -523.87465 64798.001 39242.924 19223.31 135927.77 -523.87465 0 213400 -524.75452 -524.75452 9818.6119 14391.472 -5119.618 20183.982 -524.75452 0 213407 -524.75452 -524.75452 9814.8058 14389.158 -5120.3021 20175.562 -524.75452 0 Loop time of 1.52152 on 1 procs for 281 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 = -515.203623971 -524.75451587 -524.75451587 Force two-norm initial, final = 27835.9 33.1976 Force max component initial, final = 24832.7 15.9621 Final line search alpha, max atom move = 1.5295e-07 2.4414e-06 Iterations, force evaluations = 281 5153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1924 | 1.1924 | 1.1924 | 0.0 | 78.37 Neigh | 0.12673 | 0.12673 | 0.12673 | 0.0 | 8.33 Comm | 0.055552 | 0.055552 | 0.055552 | 0.0 | 3.65 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.0020132 | 0.0020132 | 0.0020132 | 0.0 | 0.13 Other | | 0.1448 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 412 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 : 213407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213407 -523.9005 -523.9005 -22312.504 -9643.6916 -6547.777 -50746.045 -523.9005 0 213500 -523.90141 -523.90141 23574.806 16732.498 2862.1413 51129.779 -523.90141 0 213600 -527.31069 -527.31069 36745.495 -16940.653 43080.169 84096.97 -527.31069 0 213700 -527.31072 -527.31072 2458.0396 -5503.1316 4073.0559 8804.1944 -527.31072 0 213774 -527.31077 -527.31077 2990.2313 -453.0407 -645.95277 10069.687 -527.31077 0 Loop time of 1.98703 on 1 procs for 367 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 = -523.900500482 -527.310771549 -527.310771549 Force two-norm initial, final = 45.1987 8.45422 Force max component initial, final = 40.1561 7.97158 Final line search alpha, max atom move = 1.53131e-07 1.2207e-06 Iterations, force evaluations = 367 6849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6166 | 1.6166 | 1.6166 | 0.0 | 81.36 Neigh | 0.093176 | 0.093176 | 0.093176 | 0.0 | 4.69 Comm | 0.073118 | 0.073118 | 0.073118 | 0.0 | 3.68 Output | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.02 Modify | 0.0027583 | 0.0027583 | 0.0027583 | 0.0 | 0.14 Other | | 0.201 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 291 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 : 213774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213774 -524.04642 -524.04642 -403811.3 -151220.49 -183931.35 -876282.05 -524.04642 0 213800 -524.04741 -524.04741 -27916.325 -8881.5916 -16637.794 -58229.59 -524.04741 0 213900 -524.04741 -524.04741 5691.5336 -1010.3859 2456.2279 15628.759 -524.04741 0 214000 -524.04741 -524.04741 4397.1288 1445.4692 -1186.6026 12932.52 -524.04741 0 214100 -524.04743 -524.04743 2252.202 3212.4857 -4720.0907 8264.2109 -524.04743 0 214161 -524.04747 -524.04747 4677.7281 1303.5063 -726.74173 13456.42 -524.04747 0 Loop time of 2.41387 on 1 procs for 387 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 = -524.046420848 -524.047472845 -524.047472845 Force two-norm initial, final = 757.748 11.0861 Force max component initial, final = 693.362 10.6471 Final line search alpha, max atom move = 1.14651e-07 1.2207e-06 Iterations, force evaluations = 387 7690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9045 | 1.9045 | 1.9045 | 0.0 | 78.90 Neigh | 0.17371 | 0.17371 | 0.17371 | 0.0 | 7.20 Comm | 0.089365 | 0.089365 | 0.089365 | 0.0 | 3.70 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.003248 | 0.003248 | 0.003248 | 0.0 | 0.13 Other | | 0.243 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 523 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 : 214161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214161 -516.58708 -516.58708 -8281019.5 2813051.8 1317594.1 -28973704 -516.58708 0 214200 -527.31978 -527.31978 28271.817 4786.3366 7660.3856 72368.729 -527.31978 0 214300 -529.00687 -529.00687 134874.99 49095.258 44564.315 310965.39 -529.00687 0 214390 -529.0071 -529.0071 16635.318 10617.677 10277.933 29010.344 -529.0071 0 Loop time of 1.26813 on 1 procs for 229 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 = -516.587083411 -529.007104302 -529.007104302 Force two-norm initial, final = 25258.7 32.7584 Force max component initial, final = 22925 22.9858 Final line search alpha, max atom move = 1.06213e-07 2.4414e-06 Iterations, force evaluations = 229 4106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99296 | 0.99296 | 0.99296 | 0.0 | 78.30 Neigh | 0.10345 | 0.10345 | 0.10345 | 0.0 | 8.16 Comm | 0.046453 | 0.046453 | 0.046453 | 0.0 | 3.66 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Modify | 0.0017834 | 0.0017834 | 0.0017834 | 0.0 | 0.14 Other | | 0.1234 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 323 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 : 214390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214390 -527.18659 -527.18659 -5891.6674 -5116.9765 -7092.3404 -5465.6853 -527.18659 0 214400 -527.18659 -527.18659 16422.677 2826.2167 2507.3205 43934.494 -527.18659 0 214468 -527.18664 -527.18664 14937.187 2180.1391 1951.9311 40679.49 -527.18664 0 Loop time of 0.436298 on 1 procs for 78 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 = -527.186589737 -527.186636227 -527.186636227 Force two-norm initial, final = 8.28457 33.0717 Force max component initial, final = 5.61635 32.2133 Final line search alpha, max atom move = 7.57888e-08 2.44141e-06 Iterations, force evaluations = 78 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34393 | 0.34393 | 0.34393 | 0.0 | 78.83 Neigh | 0.033713 | 0.033713 | 0.033713 | 0.0 | 7.73 Comm | 0.015984 | 0.015984 | 0.015984 | 0.0 | 3.66 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.13 Other | | 0.04206 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 110 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214468 -527.09323 -527.09323 15280.781 2051.0385 2175.9222 41615.381 -527.09323 0 214500 -527.09325 -527.09325 13432.741 -2072.4991 4797.7301 37572.992 -527.09325 0 214572 -527.09326 -527.09326 16574.314 3338.514 2004.7473 44379.682 -527.09326 0 Loop time of 0.602906 on 1 procs for 104 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 = -527.093232915 -527.093257325 -527.093257325 Force two-norm initial, final = 33.7943 36.1187 Force max component initial, final = 32.9545 35.1433 Final line search alpha, max atom move = 6.94701e-08 2.44141e-06 Iterations, force evaluations = 104 2043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47241 | 0.47241 | 0.47241 | 0.0 | 78.36 Neigh | 0.05 | 0.05 | 0.05 | 0.0 | 8.29 Comm | 0.02213 | 0.02213 | 0.02213 | 0.0 | 3.67 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.12 Other | | 0.05762 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 162 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 : 214572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214572 -526.98546 -526.98546 16964.383 3196.6403 2192.4532 45504.056 -526.98546 0 214600 -526.98564 -526.98564 5559.1547 -981.56744 -2449.6721 20108.704 -526.98564 0 214700 -526.98571 -526.98571 15215.231 -7264.6388 11774.881 41135.45 -526.98571 0 214800 -526.98603 -526.98603 -10578.13 -8868.9282 -7033.2474 -15832.215 -526.98603 0 214900 -526.98625 -526.98625 16376.392 4014.7887 1453.0174 43661.369 -526.98625 0 215000 -526.98638 -526.98638 -9713.2062 -7991.9102 -6984.4274 -14163.281 -526.98638 0 215100 -526.98673 -526.98673 17450.999 4645.7809 2083.2548 45623.962 -526.98673 0 215114 -526.98674 -526.98674 18413.267 5404.1818 2162.4142 47673.204 -526.98674 0 Loop time of 2.86793 on 1 procs for 542 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.985459895 -526.986738117 -526.986739209 Force two-norm initial, final = 36.983 39.2134 Force max component initial, final = 36.0336 37.7396 Final line search alpha, max atom move = 3.56316e-08 1.34472e-06 Iterations, force evaluations = 542 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3177 | 2.3177 | 2.3177 | 0.0 | 80.81 Neigh | 0.16284 | 0.16284 | 0.16284 | 0.0 | 5.68 Comm | 0.10231 | 0.10231 | 0.10231 | 0.0 | 3.57 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.0038252 | 0.0038252 | 0.0038252 | 0.0 | 0.13 Other | | 0.2811 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 516 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 : 215114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215114 -526.92092 -526.92092 18774.228 5567.0453 2120.9412 48634.698 -526.92092 0 215200 -526.92104 -526.92104 46816.94 55609.586 -26224.719 111065.95 -526.92104 0 215300 -526.92113 -526.92113 4892.5135 -39099.433 37138.604 16638.37 -526.92113 0 215400 -526.92196 -526.92196 -474.43571 -7227.5228 617.31114 5186.9045 -526.92196 0 215500 -526.92277 -526.92277 17338.685 4047.0921 4012.166 43956.798 -526.92277 0 215600 -526.9228 -526.9228 -908.09006 -2432.9879 -3897.3223 3606.04 -526.9228 0 215637 -526.92282 -526.92282 15549.467 6539.1534 62.052384 40047.196 -526.92282 0 Loop time of 2.91845 on 1 procs for 523 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 = -526.920919913 -526.922821917 -526.922821917 Force two-norm initial, final = 39.9612 32.7585 Force max component initial, final = 38.5027 31.687 Final line search alpha, max atom move = 7.70477e-08 2.44141e-06 Iterations, force evaluations = 523 9977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3399 | 2.3399 | 2.3399 | 0.0 | 80.18 Neigh | 0.18435 | 0.18435 | 0.18435 | 0.0 | 6.32 Comm | 0.10525 | 0.10525 | 0.10525 | 0.0 | 3.61 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.0037887 | 0.0037887 | 0.0037887 | 0.0 | 0.13 Other | | 0.285 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 578 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215637 -526.79988 -526.79988 15882.917 6264.0733 146.51413 41238.163 -526.79988 0 215700 -526.79989 -526.79989 17593.853 4856.2455 2989.2511 44936.062 -526.79989 0 Loop time of 0.402255 on 1 procs for 63 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 = -526.799884188 -526.799893575 -526.799893575 Force two-norm initial, final = 33.6437 36.5653 Force max component initial, final = 32.6322 35.5583 Final line search alpha, max atom move = 6.86592e-08 2.44141e-06 Iterations, force evaluations = 63 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31804 | 0.31804 | 0.31804 | 0.0 | 79.06 Neigh | 0.029325 | 0.029325 | 0.029325 | 0.0 | 7.29 Comm | 0.014588 | 0.014588 | 0.014588 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.12 Other | | 0.03981 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 90 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215700 -526.67843 -526.67843 17804.667 4424.1912 2961.5962 46028.212 -526.67843 0 215769 -526.68066 -526.68066 1372.392 428.80624 -3765.0851 7453.4549 -526.68066 0 Loop time of 0.399873 on 1 procs for 69 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 = -526.678427486 -526.680661427 -526.680661427 Force two-norm initial, final = 37.3761 6.95732 Force max component initial, final = 36.4226 5.89375 Final line search alpha, max atom move = 2.07112e-07 1.22067e-06 Iterations, force evaluations = 69 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30529 | 0.30529 | 0.30529 | 0.0 | 76.35 Neigh | 0.042043 | 0.042043 | 0.042043 | 0.0 | 10.51 Comm | 0.014851 | 0.014851 | 0.014851 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.15 Other | | 0.0371 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 132 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 : 215769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215769 -526.56836 -526.56836 1599.6777 128.23288 -3805.469 8476.2692 -526.56836 0 215800 -526.5684 -526.5684 79935.125 49988.488 8630.8422 181186.04 -526.5684 0 215900 -526.56849 -526.56849 -20932.11 -12553.241 -8805.6222 -41437.468 -526.56849 0 216000 -526.56851 -526.56851 -25468.845 -9580.9109 -15170.808 -51654.816 -526.56851 0 216100 -526.56852 -526.56852 50991.454 41408.263 -6717.2786 118283.38 -526.56852 0 216200 -526.56856 -526.56856 27190.216 -9355.4508 26587.945 64338.153 -526.56856 0 216270 -526.56859 -526.56859 1950.666 -4429.3182 1309.1891 8972.127 -526.56859 0 Loop time of 2.97199 on 1 procs for 501 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.568361917 -526.56859094 -526.56859094 Force two-norm initial, final = 7.69235 8.71917 Force max component initial, final = 6.70338 7.09497 Final line search alpha, max atom move = 1.72046e-07 1.22066e-06 Iterations, force evaluations = 501 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3461 | 2.3461 | 2.3461 | 0.0 | 78.94 Neigh | 0.22056 | 0.22056 | 0.22056 | 0.0 | 7.42 Comm | 0.10991 | 0.10991 | 0.10991 | 0.0 | 3.70 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.00 Modify | 0.0042932 | 0.0042932 | 0.0042932 | 0.0 | 0.14 Other | | 0.291 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 677 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 : 216270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216270 -526.47376 -526.47376 2224.8155 -4496.3125 1282.2541 9888.5049 -526.47376 0 216300 -526.47377 -526.47377 201.19269 -1747.5228 -3153.4726 5504.5735 -526.47377 0 216400 -526.47655 -526.47655 212.71882 1312.8907 -1929.0402 1254.3059 -526.47655 0 216500 -526.47659 -526.47659 -1477.9064 -2012.1355 159.96416 -2581.548 -526.47659 0 216600 -526.47706 -526.47706 649102.39 507640.55 -3521.9945 1443188.6 -526.47706 0 216700 -526.47921 -526.47921 1420.6023 1494.9667 1534.3754 1232.4649 -526.47921 0 216764 -526.47967 -526.47967 -569.67752 2063.5984 -1344.8601 -2427.7709 -526.47967 0 Loop time of 2.88314 on 1 procs for 494 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.473759029 -526.479668611 -526.47966862 Force two-norm initial, final = 9.36692 3.20676 Force max component initial, final = 7.81973 1.91591 Final line search alpha, max atom move = 5.21197e-07 9.98567e-07 Iterations, force evaluations = 494 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3347 | 2.3347 | 2.3347 | 0.0 | 80.98 Neigh | 0.15723 | 0.15723 | 0.15723 | 0.0 | 5.45 Comm | 0.10306 | 0.10306 | 0.10306 | 0.0 | 3.57 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.00 Modify | 0.0037727 | 0.0037727 | 0.0037727 | 0.0 | 0.13 Other | | 0.2843 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 495 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 : 216764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216764 -526.40995 -526.40995 -296.60803 2182.2246 -1363.8685 -1708.1802 -526.40995 0 216800 -526.40996 -526.40996 2894.0297 1573.7962 1742.2184 5366.0744 -526.40996 0 216900 -526.40999 -526.40999 412.3756 113.03222 1250.4071 -126.3125 -526.40999 0 217000 -526.41195 -526.41195 258.33377 -1990.4087 753.35484 2012.0552 -526.41195 0 217074 -526.41335 -526.41335 7281.7842 4242.173 2178.3117 15424.868 -526.41335 0 Loop time of 1.88986 on 1 procs for 310 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -526.409950566 -526.413347634 -526.413347634 Force two-norm initial, final = 3.05032 13.0668 Force max component initial, final = 1.72308 12.1807 Final line search alpha, max atom move = 7.78419e-09 9.4817e-08 Iterations, force evaluations = 310 6362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5241 | 1.5241 | 1.5241 | 0.0 | 80.65 Neigh | 0.10622 | 0.10622 | 0.10622 | 0.0 | 5.62 Comm | 0.068054 | 0.068054 | 0.068054 | 0.0 | 3.60 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.0026486 | 0.0026486 | 0.0026486 | 0.0 | 0.14 Other | | 0.1887 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 327 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 : 217074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217074 -526.37063 -526.37063 7415.238 4257.6914 2153.1683 15834.854 -526.37063 0 217100 -526.37064 -526.37064 -8354.4189 -10474.612 4184.8809 -18773.526 -526.37064 0 217200 -526.37066 -526.37066 9015.1432 7148.7896 391.4245 19505.216 -526.37066 0 217298 -526.37102 -526.37102 4535.8405 2949.6542 912.79128 9745.076 -526.37102 0 Loop time of 1.42652 on 1 procs for 224 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 = -526.370631817 -526.371024393 -526.371024393 Force two-norm initial, final = 13.3847 8.29701 Force max component initial, final = 12.5061 7.69706 Final line search alpha, max atom move = 1.58593e-07 1.2207e-06 Iterations, force evaluations = 224 4725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1489 | 1.1489 | 1.1489 | 0.0 | 80.54 Neigh | 0.082678 | 0.082678 | 0.082678 | 0.0 | 5.80 Comm | 0.05082 | 0.05082 | 0.05082 | 0.0 | 3.56 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.0018268 | 0.0018268 | 0.0018268 | 0.0 | 0.13 Other | | 0.1422 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 256 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 : 217298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217298 -526.3524 -526.3524 4129.6016 1906.969 863.77677 9618.0589 -526.3524 0 217300 -526.3524 -526.3524 262.9248 239.69556 -506.30237 1055.3812 -526.3524 0 217400 -526.35241 -526.35241 3790.8921 2008.0843 490.86642 8873.7257 -526.35241 0 217421 -526.35241 -526.35241 4346.7931 1975.0736 972.62159 10092.684 -526.35241 0 Loop time of 0.778611 on 1 procs for 123 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 = -526.352402099 -526.352413046 -526.352413046 Force two-norm initial, final = 8.00615 8.38133 Force max component initial, final = 7.59676 7.97163 Final line search alpha, max atom move = 1.53131e-07 1.2207e-06 Iterations, force evaluations = 123 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61291 | 0.61291 | 0.61291 | 0.0 | 78.72 Neigh | 0.060517 | 0.060517 | 0.060517 | 0.0 | 7.77 Comm | 0.028847 | 0.028847 | 0.028847 | 0.0 | 3.70 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.13 Other | | 0.07531 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 188 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 : 217421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217421 -526.35767 -526.35767 4730.6466 2996.983 960.26022 10234.697 -526.35767 0 217500 -526.35776 -526.35776 710.91529 357.96968 437.45267 1337.3235 -526.35776 0 217600 -526.35777 -526.35777 5403.9291 2337.4129 2142.5065 11731.868 -526.35777 0 217602 -526.35777 -526.35777 5403.9277 2337.4123 2142.506 11731.865 -526.35777 0 Loop time of 1.14599 on 1 procs for 181 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 = -526.357669766 -526.357769329 -526.357769329 Force two-norm initial, final = 8.67494 9.82707 Force max component initial, final = 8.0838 9.26642 Final line search alpha, max atom move = 1.31734e-07 1.2207e-06 Iterations, force evaluations = 181 3851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92828 | 0.92828 | 0.92828 | 0.0 | 81.00 Neigh | 0.065402 | 0.065402 | 0.065402 | 0.0 | 5.71 Comm | 0.040272 | 0.040272 | 0.040272 | 0.0 | 3.51 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.0014451 | 0.0014451 | 0.0014451 | 0.0 | 0.13 Other | | 0.1106 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 202 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 : 217602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217602 -518.89458 -518.89458 16035821 5223962.3 7444814.5 35438685 -518.89458 0 217700 -525.28091 -525.28091 94674.456 -20016.597 96070.2 207969.76 -525.28091 0 217722 -525.28091 -525.28091 94673.76 -20016.862 96069.917 207968.22 -525.28091 0 Loop time of 0.671723 on 1 procs for 120 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 = -518.894578522 -525.280914873 -525.280914873 Force two-norm initial, final = 29804.3 450.898 Force max component initial, final = 27991.3 229.334 Final line search alpha, max atom move = 5.94488e-08 1.36336e-05 Iterations, force evaluations = 120 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52196 | 0.52196 | 0.52196 | 0.0 | 77.70 Neigh | 0.061427 | 0.061427 | 0.061427 | 0.0 | 9.14 Comm | 0.024731 | 0.024731 | 0.024731 | 0.0 | 3.68 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.13 Other | | 0.06267 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 188 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 : 217722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217722 -526.44207 -526.44207 65006.956 -29425.298 82780.42 141665.74 -526.44207 0 217800 -526.44215 -526.44215 -1233.8327 333.8693 -1048.6335 -2986.7338 -526.44215 0 217900 -526.44215 -526.44215 13428.424 5669.3675 5166.0837 29449.819 -526.44215 0 218000 -526.44221 -526.44221 949.94459 -363.51995 1388.0135 1825.3403 -526.44221 0 218100 -526.44222 -526.44222 958.32869 242.46342 770.75339 1861.7693 -526.44222 0 218163 -526.44222 -526.44222 1101.4304 202.37165 923.44759 2178.472 -526.44222 0 Loop time of 3.02059 on 1 procs for 441 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.442065016 -526.44221861 -526.442218611 Force two-norm initial, final = 153.082 2.3849 Force max component initial, final = 111.906 1.72086 Final line search alpha, max atom move = 3.11931e-07 5.36789e-07 Iterations, force evaluations = 441 10021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4083 | 2.4083 | 2.4083 | 0.0 | 79.73 Neigh | 0.21272 | 0.21272 | 0.21272 | 0.0 | 7.04 Comm | 0.10785 | 0.10785 | 0.10785 | 0.0 | 3.57 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.003773 | 0.003773 | 0.003773 | 0.0 | 0.12 Other | | 0.2878 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 654 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218163 -526.52313 -526.52313 881.90632 231.4231 920.0994 1494.1965 -526.52313 0 218200 -526.52313 -526.52313 5146.0713 -3275.1805 7939.2904 10774.104 -526.52313 0 218300 -526.52313 -526.52313 1283.1965 -1555.0478 3046.8638 2357.7734 -526.52313 0 218400 -526.52314 -526.52314 1114.629 649.14833 665.14995 2029.5888 -526.52314 0 218410 -526.52314 -526.52314 1112.0543 648.05518 664.21974 2023.8879 -526.52314 0 Loop time of 1.58498 on 1 procs for 247 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 = -526.523127247 -526.523136335 -526.523136335 Force two-norm initial, final = 1.90298 2.12192 Force max component initial, final = 1.18032 1.59875 Final line search alpha, max atom move = 3.81768e-07 6.10352e-07 Iterations, force evaluations = 247 5404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2798 | 1.2798 | 1.2798 | 0.0 | 80.74 Neigh | 0.092557 | 0.092557 | 0.092557 | 0.0 | 5.84 Comm | 0.056314 | 0.056314 | 0.056314 | 0.0 | 3.55 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.0021014 | 0.0021014 | 0.0021014 | 0.0 | 0.13 Other | | 0.1542 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 288 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 : 218410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218410 -520.37329 -520.37329 -18959955 -14511610 -820240.23 -41548015 -520.37329 0 218500 -527.67295 -527.67295 871.02029 154.05833 1414.2096 1044.793 -527.67295 0 218600 -527.67296 -527.67296 301.92517 451.77039 621.7808 -167.77567 -527.67296 0 218646 -527.67297 -527.67297 1233.4253 1083.1278 701.91887 1915.2291 -527.67297 0 Loop time of 1.3401 on 1 procs for 236 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 = -520.373285169 -527.67296656 -527.67296656 Force two-norm initial, final = 36539.4 2.04696 Force max component initial, final = 32820.5 1.51286 Final line search alpha, max atom move = 4.03441e-07 6.1035e-07 Iterations, force evaluations = 236 4545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0901 | 1.0901 | 1.0901 | 0.0 | 81.35 Neigh | 0.07252 | 0.07252 | 0.07252 | 0.0 | 5.41 Comm | 0.046726 | 0.046726 | 0.046726 | 0.0 | 3.49 Output | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.00 Modify | 0.0017009 | 0.0017009 | 0.0017009 | 0.0 | 0.13 Other | | 0.129 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 227 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 : 218646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218646 -526.73842 -526.73842 2153.2791 2347.0962 917.18909 3195.552 -526.73842 0 218700 -526.73842 -526.73842 9295.754 7545.8346 1211.1469 19130.281 -526.73842 0 218748 -526.73842 -526.73842 5159.0786 2228.7496 3341.9317 9906.5545 -526.73842 0 Loop time of 0.627519 on 1 procs for 102 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 = -526.738417336 -526.738420873 -526.738420873 Force two-norm initial, final = 3.3339 8.66738 Force max component initial, final = 2.52404 7.82483 Final line search alpha, max atom move = 1.56003e-07 1.2207e-06 Iterations, force evaluations = 102 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5101 | 0.5101 | 0.5101 | 0.0 | 81.29 Neigh | 0.03461 | 0.03461 | 0.03461 | 0.0 | 5.52 Comm | 0.022269 | 0.022269 | 0.022269 | 0.0 | 3.55 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.14 Other | | 0.05967 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 109 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218748 -526.85817 -526.85817 5053.4977 2664.9175 3324.6211 9170.9545 -526.85817 0 218800 -526.85817 -526.85817 2397.5042 280.25528 3704.1007 3208.1567 -526.85817 0 218900 -526.85838 -526.85838 1989.1636 1695.8709 1445.8104 2825.8094 -526.85838 0 219000 -526.8585 -526.8585 -2873.6867 4389.0483 -5276.378 -7733.7303 -526.8585 0 219100 -526.85851 -526.85851 1540.8054 393.24865 1933.481 2295.6866 -526.85851 0 219200 -526.85851 -526.85851 711.9763 686.47184 982.76921 466.68785 -526.85851 0 219218 -526.85851 -526.85851 -139.85499 -826.27784 1861.6795 -1454.9666 -526.85851 0 Loop time of 3.03088 on 1 procs for 470 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.858167785 -526.858511414 -526.85851142 Force two-norm initial, final = 8.2119 2.50816 Force max component initial, final = 7.24381 1.47063 Final line search alpha, max atom move = 1.41456e-07 2.08029e-07 Iterations, force evaluations = 470 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4611 | 2.4611 | 2.4611 | 0.0 | 81.20 Neigh | 0.16483 | 0.16483 | 0.16483 | 0.0 | 5.44 Comm | 0.10558 | 0.10558 | 0.10558 | 0.0 | 3.48 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.0040638 | 0.0040638 | 0.0040638 | 0.0 | 0.13 Other | | 0.2952 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 496 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 : 219218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219218 -526.97813 -526.97813 -430.79352 -628.67589 1716.042 -2379.7467 -526.97813 0 219244 -526.97813 -526.97813 2855.5356 1771.4372 1860.2019 4934.9676 -526.97813 0 Loop time of 0.151814 on 1 procs for 26 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 = -526.978127465 -526.97812777 -526.97812777 Force two-norm initial, final = 2.82 4.54387 Force max component initial, final = 1.88016 3.89897 Final line search alpha, max atom move = 1.01433e-07 3.95483e-07 Iterations, force evaluations = 26 537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12621 | 0.12621 | 0.12621 | 0.0 | 83.13 Neigh | 0.0055864 | 0.0055864 | 0.0055864 | 0.0 | 3.68 Comm | 0.0052307 | 0.0052307 | 0.0052307 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.12 Other | | 0.0146 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 18 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 : 219244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219244 -527.09004 -527.09004 2413.9317 1830.2766 1670.7624 3740.7561 -527.09004 0 219300 -527.09005 -527.09005 -1785.0451 -7645.523 8179.6199 -5889.2324 -527.09005 0 219400 -527.09006 -527.09006 2059.9465 897.07302 2233.0426 3049.7239 -527.09006 0 219500 -527.09007 -527.09007 26577.541 13168.881 9207.9784 57355.764 -527.09007 0 219600 -527.09049 -527.09049 -1594.9965 -2354.7725 -41.175921 -2389.0412 -527.09049 0 219700 -527.0905 -527.0905 -618.34415 -1154.7138 -487.06998 -213.24868 -527.0905 0 219742 -527.09051 -527.09051 3424.0476 -7482.7075 9312.1992 8442.6512 -527.09051 0 Loop time of 2.93781 on 1 procs for 498 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.090039663 -527.090504774 -527.090505783 Force two-norm initial, final = 3.74209 15.1548 Force max component initial, final = 2.95546 7.3592 Final line search alpha, max atom move = 5.02697e-07 3.69945e-06 Iterations, force evaluations = 498 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3937 | 2.3937 | 2.3937 | 0.0 | 81.48 Neigh | 0.15957 | 0.15957 | 0.15957 | 0.0 | 5.43 Comm | 0.10132 | 0.10132 | 0.10132 | 0.0 | 3.45 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.003947 | 0.003947 | 0.003947 | 0.0 | 0.13 Other | | 0.2792 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 496 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 : 219742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219742 -527.18647 -527.18647 2946.9963 -7472.8738 9165.9466 7147.9162 -527.18647 0 219800 -527.18647 -527.18647 769.80047 -681.22058 410.24722 2580.3748 -527.18647 0 219900 -527.1865 -527.1865 6394.2009 5873.3966 -1727.22 15036.426 -527.1865 0 219973 -527.18651 -527.18651 4123.7214 1888.1005 505.02829 9978.0355 -527.18651 0 Loop time of 1.48323 on 1 procs for 231 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 = -527.186466584 -527.186505716 -527.186505716 Force two-norm initial, final = 14.6819 8.38438 Force max component initial, final = 7.24687 7.88874 Final line search alpha, max atom move = 1.5474e-07 1.2207e-06 Iterations, force evaluations = 231 4693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1934 | 1.1934 | 1.1934 | 0.0 | 80.46 Neigh | 0.091953 | 0.091953 | 0.091953 | 0.0 | 6.20 Comm | 0.051793 | 0.051793 | 0.051793 | 0.0 | 3.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.0020068 | 0.0020068 | 0.0020068 | 0.0 | 0.14 Other | | 0.1441 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 272 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 : 219973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219973 -527.25919 -527.25919 3814.8607 1947.87 422.69146 9074.0207 -527.25919 0 219983 -527.25919 -527.25919 876.89987 -929.9151 1054.2322 2506.3825 -527.25919 0 Loop time of 0.071244 on 1 procs for 10 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.259193596 -527.259193685 -527.259193685 Force two-norm initial, final = 7.73713 3.01971 Force max component initial, final = 7.17403 1.98158 Final line search alpha, max atom move = 3.08003e-07 6.10332e-07 Iterations, force evaluations = 10 211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055862 | 0.055862 | 0.055862 | 0.0 | 78.41 Neigh | 0.0059526 | 0.0059526 | 0.0059526 | 0.0 | 8.36 Comm | 0.0025783 | 0.0025783 | 0.0025783 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.12 Other | | 0.006766 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 18 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219983 -527.30332 -527.30332 511.43267 -1030.4129 1026.5709 1538.1401 -527.30332 0 220000 -527.30332 -527.30332 771.57725 -1362.0445 1569.6063 2107.1699 -527.30332 0 220100 -527.30332 -527.30332 10685.151 2846.785 5174.4409 24034.228 -527.30332 0 220200 -527.30336 -527.30336 4518.7798 2232.8934 891.59045 10431.855 -527.30336 0 220296 -527.30337 -527.30337 690.74523 74.541861 67.604823 1930.089 -527.30337 0 Loop time of 2.07309 on 1 procs for 313 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 = -527.303315389 -527.303366233 -527.303366233 Force two-norm initial, final = 2.64249 2.19183 Force max component initial, final = 1.21607 1.52593 Final line search alpha, max atom move = 3.99986e-07 6.10351e-07 Iterations, force evaluations = 313 6503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6679 | 1.6679 | 1.6679 | 0.0 | 80.46 Neigh | 0.12416 | 0.12416 | 0.12416 | 0.0 | 5.99 Comm | 0.07327 | 0.07327 | 0.07327 | 0.0 | 3.53 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.0027757 | 0.0027757 | 0.0027757 | 0.0 | 0.13 Other | | 0.2049 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 364 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 : 220296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220296 -527.3159 -527.3159 547.73662 -7.0404937 105.94203 1544.3083 -527.3159 0 220300 -527.31591 -527.31591 8695.8032 15761.902 -9522.7163 19848.224 -527.31591 0 220394 -527.31593 -527.31593 4905.6863 1442.0843 2083.3815 11191.593 -527.31593 0 Loop time of 0.706516 on 1 procs for 98 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.315901383 -527.315932107 -527.315932107 Force two-norm initial, final = 2.00854 9.5172 Force max component initial, final = 1.22093 8.84802 Final line search alpha, max atom move = 1.37963e-07 1.2207e-06 Iterations, force evaluations = 98 1983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56834 | 0.56834 | 0.56834 | 0.0 | 80.44 Neigh | 0.045565 | 0.045565 | 0.045565 | 0.0 | 6.45 Comm | 0.023828 | 0.023828 | 0.023828 | 0.0 | 3.37 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.06 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.13 Other | | 0.06744 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 129 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 : 220394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220394 -527.40179 -527.40179 8762806.7 3063224.3 4067515.8 19157680 -527.40179 0 220400 -528.10178 -528.10178 996077.4 1142861.2 -299717.45 2145088.4 -528.10178 0 220457 -528.15245 -528.15245 4981.3391 3449.9696 -206.17253 11700.22 -528.15245 0 Loop time of 0.474875 on 1 procs for 63 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 = -527.40178881 -528.152452944 -528.152452944 Force two-norm initial, final = 16513.6 10.6812 Force max component initial, final = 15146 9.25032 Final line search alpha, max atom move = 1.31963e-07 1.2207e-06 Iterations, force evaluations = 63 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37978 | 0.37978 | 0.37978 | 0.0 | 79.97 Neigh | 0.030691 | 0.030691 | 0.030691 | 0.0 | 6.46 Comm | 0.016366 | 0.016366 | 0.016366 | 0.0 | 3.45 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.13 Other | | 0.04742 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 78 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 : 220457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220457 -527.24436 -527.24436 9334.2966 4832.9016 1980.9453 21189.043 -527.24436 0 220500 -527.24436 -527.24436 1020.9077 -339.10748 645.07842 2756.7521 -527.24436 0 220522 -527.24436 -527.24436 3633.108 2409.8821 -109.46283 8598.9047 -527.24436 0 Loop time of 0.458902 on 1 procs for 65 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 = -527.244360788 -527.244363576 -527.244363576 Force two-norm initial, final = 17.758 7.50271 Force max component initial, final = 16.7527 6.79853 Final line search alpha, max atom move = 1.79554e-07 1.2207e-06 Iterations, force evaluations = 65 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36334 | 0.36334 | 0.36334 | 0.0 | 79.18 Neigh | 0.033573 | 0.033573 | 0.033573 | 0.0 | 7.32 Comm | 0.016452 | 0.016452 | 0.016452 | 0.0 | 3.59 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.13 Other | | 0.04494 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 96 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 : 220522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220522 -527.1697 -527.1697 3589.2611 2155.3981 -37.426808 8649.8121 -527.1697 0 220551 -527.1697 -527.1697 579.37303 -39.742506 -169.28821 1947.1498 -527.1697 0 Loop time of 0.199065 on 1 procs for 29 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 = -527.169695444 -527.169695646 -527.169695646 Force two-norm initial, final = 7.46397 2.03397 Force max component initial, final = 6.83878 1.53947 Final line search alpha, max atom move = 3.96462e-07 6.10341e-07 Iterations, force evaluations = 29 607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15814 | 0.15814 | 0.15814 | 0.0 | 79.44 Neigh | 0.014263 | 0.014263 | 0.014263 | 0.0 | 7.16 Comm | 0.0071316 | 0.0071316 | 0.0071316 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.13 Other | | 0.01927 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 42 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220551 -527.07494 -527.07494 906.75537 -208.94209 20.982471 2908.2257 -527.07494 0 220600 -527.07494 -527.07494 344.68313 -446.57124 -183.58476 1664.2054 -527.07494 0 220700 -527.07504 -527.07504 -25556.589 -8624.797 -11137.714 -56907.256 -527.07504 0 220800 -527.07506 -527.07506 -1580.8493 -5128.71 3338.5987 -2952.4365 -527.07506 0 220883 -527.07506 -527.07506 760.58199 131.88944 -126.09153 2275.948 -527.07506 0 Loop time of 2.23326 on 1 procs for 332 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 = -527.074939812 -527.075063002 -527.075063002 Force two-norm initial, final = 2.61265 2.13195 Force max component initial, final = 2.29932 1.79925 Final line search alpha, max atom move = 3.3917e-07 6.10251e-07 Iterations, force evaluations = 332 6948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7584 | 1.7584 | 1.7584 | 0.0 | 78.74 Neigh | 0.18925 | 0.18925 | 0.18925 | 0.0 | 8.47 Comm | 0.077724 | 0.077724 | 0.077724 | 0.0 | 3.48 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.0026968 | 0.0026968 | 0.0026968 | 0.0 | 0.12 Other | | 0.2051 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 520 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220883 -526.97151 -526.97151 1112.8802 -49.520514 6.2037553 3381.9572 -526.97151 0 220900 -526.97151 -526.97151 355.67511 -371.45274 -267.47883 1705.9569 -526.97151 0 220954 -526.97151 -526.97151 340.78067 -377.77626 -272.8706 1672.9889 -526.97151 0 Loop time of 0.469071 on 1 procs for 71 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.971511375 -526.971511377 -526.971511377 Force two-norm initial, final = 2.88338 1.62153 Force max component initial, final = 2.67362 1.32259 Final line search alpha, max atom move = 4.61479e-07 6.10346e-07 Iterations, force evaluations = 71 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36367 | 0.36367 | 0.36367 | 0.0 | 77.53 Neigh | 0.04495 | 0.04495 | 0.04495 | 0.0 | 9.58 Comm | 0.016979 | 0.016979 | 0.016979 | 0.0 | 3.62 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.12 Other | | 0.04291 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 142 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 : 220954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220954 -527.20526 -527.20526 -11466317 -361160.25 -27311396 -6726395 -527.20526 0 221000 -528.92718 -528.92718 -290554.49 64389.468 -891926.61 -44126.334 -528.92718 0 221100 -528.97127 -528.97127 12078.652 11016.682 -20426.334 45645.607 -528.97127 0 221200 -528.97161 -528.97161 11182.392 11308.704 5389.4831 16848.989 -528.97161 0 221300 -528.97188 -528.97188 13793.259 13602.84 -78413.755 106190.69 -528.97188 0 221400 -528.97234 -528.97234 17587.805 3454.6929 18240.814 31067.91 -528.97234 0 221485 -528.97259 -528.97259 19575.507 7399.9105 8351.3244 42975.286 -528.97259 0 Loop time of 2.98195 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 = max force evaluations Energy initial, next-to-last, final = -527.205257563 -528.972589988 -528.972589988 Force two-norm initial, final = 22778.7 36.8588 Force max component initial, final = 21591.1 33.9718 Final line search alpha, max atom move = 7.18654e-08 2.4414e-06 Iterations, force evaluations = 531 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3972 | 2.3972 | 2.3972 | 0.0 | 80.39 Neigh | 0.19062 | 0.19062 | 0.19062 | 0.0 | 6.39 Comm | 0.1055 | 0.1055 | 0.1055 | 0.0 | 3.54 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.0039165 | 0.0039165 | 0.0039165 | 0.0 | 0.13 Other | | 0.2846 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 588 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 : 221485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221485 -526.76681 -526.76681 19191.9 7372.2637 6514.8185 43688.619 -526.76681 0 221500 -526.76681 -526.76681 2859.3651 7798.7334 -6696.7991 7476.1609 -526.76681 0 221600 -526.76682 -526.76682 316.8141 -758.74372 -180.14107 1889.3271 -526.76682 0 221700 -526.76682 -526.76682 260.7811 -992.8138 22.736467 1752.4206 -526.76682 0 221800 -526.76682 -526.76682 309.88892 -908.73295 -22.849858 1861.2496 -526.76682 0 221803 -526.76682 -526.76682 309.38541 -908.93721 -23.04199 1860.1354 -526.76682 0 Loop time of 2.10817 on 1 procs for 318 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 = -526.766814243 -526.766821932 -526.766821932 Force two-norm initial, final = 36.1053 1.91003 Force max component initial, final = 34.536 1.47044 Final line search alpha, max atom move = 4.15005e-07 6.10238e-07 Iterations, force evaluations = 318 6800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6574 | 1.6574 | 1.6574 | 0.0 | 78.62 Neigh | 0.15912 | 0.15912 | 0.15912 | 0.0 | 7.55 Comm | 0.07397 | 0.07397 | 0.07397 | 0.0 | 3.51 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.0034378 | 0.0034378 | 0.0034378 | 0.0 | 0.16 Other | | 0.2141 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 454 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 : 221803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221803 -526.67708 -526.67708 381.10145 -1032.3968 -546.43182 2722.1329 -526.67708 0 221900 -526.67712 -526.67712 4114.0397 -4018.8918 5602.2757 10758.735 -526.67712 0 222000 -526.67713 -526.67713 7003.1516 4505.161 -850.15444 17354.448 -526.67713 0 222044 -526.67713 -526.67713 4252.1378 1006.6828 561.9296 11187.801 -526.67713 0 Loop time of 5.11426 on 1 procs for 241 steps with 116 atoms 30.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.677080717 -526.677134709 -526.677134709 Force two-norm initial, final = 2.59098 9.09258 Force max component initial, final = 2.15185 8.84361 Final line search alpha, max atom move = 1.38032e-07 1.2207e-06 Iterations, force evaluations = 241 4930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1966 | 2.1966 | 2.1966 | 0.0 | 42.95 Neigh | 0.11703 | 0.11703 | 0.11703 | 0.0 | 2.29 Comm | 0.59111 | 0.59111 | 0.59111 | 0.0 | 11.56 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.23502 | 0.23502 | 0.23502 | 0.0 | 4.60 Other | | 1.974 | | | 38.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 270 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 : 222044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222044 -526.60584 -526.60584 4594.4656 1100.8389 617.99394 12064.564 -526.60584 0 222091 -526.60587 -526.60587 3033.9509 -5042.9349 5623.5278 8521.2597 -526.60587 0 Loop time of 0.367285 on 1 procs for 47 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.605844953 -526.605869664 -526.605869664 Force two-norm initial, final = 9.79415 9.28746 Force max component initial, final = 9.53674 6.73574 Final line search alpha, max atom move = 1.81228e-07 1.2207e-06 Iterations, force evaluations = 47 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2848 | 0.2848 | 0.2848 | 0.0 | 77.54 Neigh | 0.029471 | 0.029471 | 0.029471 | 0.0 | 8.02 Comm | 0.011403 | 0.011403 | 0.011403 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.14 Other | | 0.04111 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 62 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222091 -526.55757 -526.55757 3281.8483 -4962.1527 5661.2929 9146.4047 -526.55757 0 222100 -526.55757 -526.55757 2834.2543 -5135.2941 5482.1069 8155.95 -526.55757 0 222200 -526.55818 -526.55818 160449.09 183303.7 -59404.218 357447.79 -526.55818 0 222300 -526.55818 -526.55818 158835.76 182580.93 -59948.738 353875.1 -526.55818 0 222396 -526.55818 -526.55818 158816.92 182572.48 -59955.097 353833.36 -526.55818 0 Loop time of 5.31659 on 1 procs for 305 steps with 116 atoms 35.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.557574132 -526.558175871 -526.558175871 Force two-norm initial, final = 9.65536 329.23 Force max component initial, final = 7.22991 279.505 Final line search alpha, max atom move = 3.4939e-08 9.76562e-06 Iterations, force evaluations = 305 5885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5318 | 2.5318 | 2.5318 | 0.0 | 47.62 Neigh | 0.31979 | 0.31979 | 0.31979 | 0.0 | 6.01 Comm | 0.6022 | 0.6022 | 0.6022 | 0.0 | 11.33 Output | 0.0022516 | 0.0022516 | 0.0022516 | 0.0 | 0.04 Modify | 0.24326 | 0.24326 | 0.24326 | 0.0 | 4.58 Other | | 1.617 | | | 30.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 558 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222396 -526.53162 -526.53162 158886.32 182482.76 -59950.735 354126.93 -526.53162 0 222400 -526.53183 -526.53183 78524.185 -4225.5576 67387.85 172410.26 -526.53183 0 222500 -526.53188 -526.53188 646.46453 356.82534 153.54251 1429.0257 -526.53188 0 222600 -526.53188 -526.53188 1040.4421 432.25988 426.61517 2262.4513 -526.53188 0 222700 -526.53189 -526.53189 23980.56 -1661.8695 21176.635 52426.915 -526.53189 0 222800 -526.5319 -526.5319 714.06171 911.58778 -332.65681 1563.2541 -526.5319 0 222852 -526.5319 -526.5319 712.55667 910.92573 -333.17884 1559.9231 -526.5319 0 Loop time of 3.36952 on 1 procs for 456 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.531623269 -526.531900568 -526.531900568 Force two-norm initial, final = 329.404 2.12577 Force max component initial, final = 279.775 1.23241 Final line search alpha, max atom move = 4.95242e-07 6.10339e-07 Iterations, force evaluations = 456 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7182 | 2.7182 | 2.7182 | 0.0 | 80.67 Neigh | 0.24482 | 0.24482 | 0.24482 | 0.0 | 7.27 Comm | 0.11085 | 0.11085 | 0.11085 | 0.0 | 3.29 Output | 0.0012147 | 0.0012147 | 0.0012147 | 0.0 | 0.04 Modify | 0.0041044 | 0.0041044 | 0.0041044 | 0.0 | 0.12 Other | | 0.2903 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 755 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 : 222852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222852 -526.52587 -526.52587 713.0037 905.46564 -358.15273 1591.6982 -526.52587 0 222900 -526.52589 -526.52589 4848.099 4734.7583 -940.32171 10749.86 -526.52589 0 223000 -526.52589 -526.52589 1242.4483 592.53372 342.08115 2792.7299 -526.52589 0 223090 -526.5259 -526.5259 905.3162 -457.46718 1157.9813 2015.4345 -526.5259 0 Loop time of 1.58466 on 1 procs for 238 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.525873107 -526.525896931 -526.525896931 Force two-norm initial, final = 2.14597 2.46568 Force max component initial, final = 1.25751 1.59228 Final line search alpha, max atom move = 3.83317e-07 6.10349e-07 Iterations, force evaluations = 238 5238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2345 | 1.2345 | 1.2345 | 0.0 | 77.90 Neigh | 0.13974 | 0.13974 | 0.13974 | 0.0 | 8.82 Comm | 0.058273 | 0.058273 | 0.058273 | 0.0 | 3.68 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.0020225 | 0.0020225 | 0.0020225 | 0.0 | 0.13 Other | | 0.1501 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 435 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 : 223090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223090 -526.5404 -526.5404 867.22148 -347.3117 1111.7018 1837.2743 -526.5404 0 223100 -526.5404 -526.5404 7521.6393 2992.8922 2983.0623 16588.963 -526.5404 0 223118 -526.5404 -526.5404 998.15189 225.18595 622.79509 2146.4746 -526.5404 0 Loop time of 0.203898 on 1 procs for 28 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.540398189 -526.540398331 -526.540398331 Force two-norm initial, final = 2.32669 2.17581 Force max component initial, final = 1.45153 1.69581 Final line search alpha, max atom move = 3.59917e-07 6.1035e-07 Iterations, force evaluations = 28 619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15981 | 0.15981 | 0.15981 | 0.0 | 78.38 Neigh | 0.016232 | 0.016232 | 0.016232 | 0.0 | 7.96 Comm | 0.0074279 | 0.0074279 | 0.0074279 | 0.0 | 3.64 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.13 Other | | 0.02015 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 46 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223118 -526.57581 -526.57581 851.76513 232.56093 561.4961 1761.2384 -526.57581 0 223200 -526.57582 -526.57582 5077.253 244.50832 3901.9738 11085.277 -526.57582 0 223281 -526.57582 -526.57582 1153.3139 336.36614 689.38838 2434.1871 -526.57582 0 Loop time of 1.01024 on 1 procs for 163 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 = -526.575807065 -526.575816805 -526.575816805 Force two-norm initial, final = 1.87192 2.31854 Force max component initial, final = 1.39146 1.92312 Final line search alpha, max atom move = 3.17361e-07 6.10322e-07 Iterations, force evaluations = 163 3466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79763 | 0.79763 | 0.79763 | 0.0 | 78.95 Neigh | 0.079213 | 0.079213 | 0.079213 | 0.0 | 7.84 Comm | 0.036615 | 0.036615 | 0.036615 | 0.0 | 3.62 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.0012593 | 0.0012593 | 0.0012593 | 0.0 | 0.12 Other | | 0.09551 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 253 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 : 223281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223281 -527.29718 -527.29718 4407224.3 1695367.4 1880125 9646180.6 -527.29718 0 223300 -527.66425 -527.66425 163458.17 70741.031 56042.815 363590.67 -527.66425 0 223400 -527.68762 -527.68762 -347322.15 -159063.49 -109195.19 -773707.76 -527.68762 0 223500 -528.73243 -528.73243 236168.85 132998.65 55347.628 520160.28 -528.73243 0 223600 -528.73256 -528.73256 317.49979 -135.35754 -312.31378 1400.1707 -528.73256 0 223686 -528.73256 -528.73256 343.96732 -380.12274 5.5344192 1406.4903 -528.73256 0 Loop time of 2.26665 on 1 procs for 405 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 = -527.297178312 -528.732558582 -528.732558582 Force two-norm initial, final = 8297.29 2.02711 Force max component initial, final = 7620.92 1.11133 Final line search alpha, max atom move = 5.49206e-07 6.10349e-07 Iterations, force evaluations = 405 7603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7869 | 1.7869 | 1.7869 | 0.0 | 78.83 Neigh | 0.17725 | 0.17725 | 0.17725 | 0.0 | 7.82 Comm | 0.08216 | 0.08216 | 0.08216 | 0.0 | 3.62 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.00 Modify | 0.0028167 | 0.0028167 | 0.0028167 | 0.0 | 0.12 Other | | 0.2175 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 562 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 : 223686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223686 -526.71398 -526.71398 1166.2556 291.1887 548.17785 2659.4001 -526.71398 0 223700 -526.71398 -526.71398 584.8348 -626.62928 952.4803 1428.6534 -526.71398 0 223800 -526.71398 -526.71398 1271.3073 494.14024 391.94105 2927.8407 -526.71398 0 223900 -526.71398 -526.71398 4445.9724 6298.1524 -2847.2616 9887.0264 -526.71398 0 224000 -526.71398 -526.71398 329.16527 39.967734 108.61925 838.90882 -526.71398 0 224093 -526.71399 -526.71399 1143.7485 435.44754 352.31735 2643.4805 -526.71399 0 Loop time of 2.75118 on 1 procs for 407 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 = -526.713979353 -526.713985264 -526.713985264 Force two-norm initial, final = 2.71636 2.31161 Force max component initial, final = 2.10163 2.08904 Final line search alpha, max atom move = 2.92168e-07 6.10351e-07 Iterations, force evaluations = 407 9153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1654 | 2.1654 | 2.1654 | 0.0 | 78.71 Neigh | 0.21731 | 0.21731 | 0.21731 | 0.0 | 7.90 Comm | 0.10227 | 0.10227 | 0.10227 | 0.0 | 3.72 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.0037575 | 0.0037575 | 0.0037575 | 0.0 | 0.14 Other | | 0.2624 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3454 ave 3454 max 3454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 670 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 : 224093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224093 -510.58739 -510.58739 33459531 24460082 2511427.6 73407085 -510.58739 0 224100 -516.79522 -516.79522 1169986.2 20465.5 2817371.9 672121.31 -516.79522 0 224200 -518.68228 -518.68228 36615.534 1111.0264 37979.098 70756.478 -518.68228 0 224300 -520.51338 -520.51338 2878.7646 -472.7512 801.57145 8307.4736 -520.51338 0 224400 -521.53312 -521.53312 -374929.92 -669122.14 392060.82 -847728.44 -521.53312 0 224500 -521.6203 -521.6203 23452.688 22024.072 18928.107 29405.883 -521.6203 0 224600 -521.62376 -521.62376 2390.4377 10917.296 12495.032 -16241.015 -521.62376 0 224661 -526.43159 -526.43159 -4966137.4 -2199362.3 -3194745.3 -9504304.7 -526.43159 0 Loop time of 2.96031 on 1 procs for 568 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -510.587389808 -526.381171124 -526.431587566 Force two-norm initial, final = 62852.3 8383.25 Force max component initial, final = 58010.9 7547.96 Final line search alpha, max atom move = 4.77846e-08 0.000360676 Iterations, force evaluations = 568 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3431 | 2.3431 | 2.3431 | 0.0 | 79.15 Neigh | 0.21886 | 0.21886 | 0.21886 | 0.0 | 7.39 Comm | 0.10835 | 0.10835 | 0.10835 | 0.0 | 3.66 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.0038247 | 0.0038247 | 0.0038247 | 0.0 | 0.13 Other | | 0.286 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 702 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 : 224661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224661 -523.12369 -523.12369 -25643662 -3364221 -51374150 -22192614 -523.12369 0 224700 -527.36518 -527.36518 239957.47 103005.33 111555.84 505311.25 -527.36518 0 224800 -527.36616 -527.36616 9723.8851 2480.8081 7190.1002 19500.747 -527.36616 0 224900 -527.36619 -527.36619 -6889.3718 -550.01237 -11507.602 -8610.5007 -527.36619 0 225000 -527.3662 -527.3662 -878.58887 1260.3532 -7713.3011 3817.1813 -527.3662 0 225067 -527.36621 -527.36621 -1222.7623 538.83734 -4985.5007 778.3766 -527.36621 0 Loop time of 2.39399 on 1 procs for 406 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.123687426 -527.366206956 -527.366206956 Force two-norm initial, final = 45064.5 5.36059 Force max component initial, final = 40829.5 3.96157 Final line search alpha, max atom move = 6.16273e-07 2.44141e-06 Iterations, force evaluations = 406 8092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9712 | 1.9712 | 1.9712 | 0.0 | 82.34 Neigh | 0.094492 | 0.094492 | 0.094492 | 0.0 | 3.95 Comm | 0.08421 | 0.08421 | 0.08421 | 0.0 | 3.52 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.00 Modify | 0.0032611 | 0.0032611 | 0.0032611 | 0.0 | 0.14 Other | | 0.2407 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 288 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 : 225067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225067 -525.5478 -525.5478 -7847.426 842.27093 -20810.594 -3573.9545 -525.5478 0 225100 -525.54808 -525.54808 -87640.427 -54647.261 -28762.03 -179511.99 -525.54808 0 225200 -525.55511 -525.55511 -2415.3885 20407.441 -32769.414 5115.8077 -525.55511 0 225300 -526.44062 -526.44062 -3430.0478 -2118.3839 662.54408 -8834.3037 -526.44062 0 225400 -526.44063 -526.44063 4786.815 250.28323 5948.3349 8161.8267 -526.44063 0 225500 -526.44063 -526.44063 3978.2172 1340.2971 2085.7879 8508.5667 -526.44063 0 225585 -526.44065 -526.44065 3880.3583 1272.7589 2288.9884 8079.3276 -526.44065 0 Loop time of 3.09945 on 1 procs for 518 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.54779923 -526.440647391 -526.440647393 Force two-norm initial, final = 16.8336 7.31069 Force max component initial, final = 16.5333 6.39648 Final line search alpha, max atom move = 5.60773e-07 3.58697e-06 Iterations, force evaluations = 518 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4884 | 2.4884 | 2.4884 | 0.0 | 80.29 Neigh | 0.18906 | 0.18906 | 0.18906 | 0.0 | 6.10 Comm | 0.11115 | 0.11115 | 0.11115 | 0.0 | 3.59 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.0040143 | 0.0040143 | 0.0040143 | 0.0 | 0.13 Other | | 0.3067 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 580 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 : 225585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225585 -525.66428 -525.66428 1323.3802 1446.3629 -3427.2341 5951.0118 -525.66428 0 225600 -525.66428 -525.66428 16414.731 4219.8603 5725.6313 39298.703 -525.66428 0 225700 -525.66466 -525.66466 -1913.5366 -2450.2276 -1630.7725 -1659.6096 -525.66466 0 225800 -525.6647 -525.6647 70527.82 50802.677 2692.2146 158088.57 -525.6647 0 225900 -525.66509 -525.66509 -28367.313 -7573.1699 -16821.731 -60707.038 -525.66509 0 226000 -525.6655 -525.6655 81.836612 969.83831 -2278.1808 1553.8523 -525.6655 0 226100 -525.66569 -525.66569 19805.005 -16227.885 30605.232 45037.67 -525.66569 0 226131 -525.6657 -525.6657 -1399.8975 352.55472 -2573.0367 -1979.2105 -525.6657 0 Loop time of 2.78183 on 1 procs for 546 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.664282787 -525.665695204 -525.665695226 Force two-norm initial, final = 6.21681 2.86862 Force max component initial, final = 4.7137 2.03746 Final line search alpha, max atom move = 1.69327e-07 3.44997e-07 Iterations, force evaluations = 546 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3057 | 2.3057 | 2.3057 | 0.0 | 82.88 Neigh | 0.095053 | 0.095053 | 0.095053 | 0.0 | 3.42 Comm | 0.09745 | 0.09745 | 0.09745 | 0.0 | 3.50 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.00 Modify | 0.0037253 | 0.0037253 | 0.0037253 | 0.0 | 0.13 Other | | 0.2799 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 307 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 : 226131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226131 -525.75091 -525.75091 -1782.55 426.17285 -2764.3138 -3009.5089 -525.75091 0 226200 -525.75099 -525.75099 -12833.489 41737.109 -52391.42 -27846.156 -525.75099 0 226300 -525.75105 -525.75105 -2440.7565 -1265.8363 -1477.8414 -4578.592 -525.75105 0 226400 -525.75105 -525.75105 -3713.4767 -1700.6343 -2048.6125 -7391.1835 -525.75105 0 226500 -525.75296 -525.75296 5004.4301 1947.6585 3283.2124 9782.4195 -525.75296 0 226600 -525.75302 -525.75302 23605.452 19165.799 771.22865 50879.328 -525.75302 0 226621 -525.75303 -525.75303 3606.0236 1695.6865 2358.8573 6763.5271 -525.75303 0 Loop time of 2.89988 on 1 procs for 490 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.750909767 -525.753027512 -525.753027556 Force two-norm initial, final = 3.50763 6.46217 Force max component initial, final = 2.38235 5.3506 Final line search alpha, max atom move = 8.48212e-07 4.53844e-06 Iterations, force evaluations = 490 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3253 | 2.3253 | 2.3253 | 0.0 | 80.19 Neigh | 0.18218 | 0.18218 | 0.18218 | 0.0 | 6.28 Comm | 0.10526 | 0.10526 | 0.10526 | 0.0 | 3.63 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.0037711 | 0.0037711 | 0.0037711 | 0.0 | 0.13 Other | | 0.2833 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 586 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 : 226621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226621 -526.82654 -526.82654 1574303.6 1901793 1887156.4 933961.4 -526.82654 0 226700 -526.88421 -526.88421 360971.21 47886.026 109393.86 925633.73 -526.88421 0 226800 -526.92709 -526.92709 -125577.25 -45258.71 -57935.116 -273537.93 -526.92709 0 226900 -527.01008 -527.01008 -90774.24 -131237.62 -120190.84 -20894.26 -527.01008 0 227000 -527.01432 -527.01432 -21732.218 -9147.9736 -11339.694 -44708.986 -527.01432 0 227100 -527.01443 -527.01443 -10189.122 -4946.6741 -5169.4459 -20451.245 -527.01443 0 227167 -527.01444 -527.01444 -3260.2805 -1026.9682 -1258.7217 -7495.1516 -527.01444 0 Loop time of 2.94954 on 1 procs for 546 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.82653586 -527.014436131 -527.014436147 Force two-norm initial, final = 2284.45 6.31802 Force max component initial, final = 1504.26 5.93039 Final line search alpha, max atom move = 3.46904e-07 2.05727e-06 Iterations, force evaluations = 546 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3247 | 2.3247 | 2.3247 | 0.0 | 78.82 Neigh | 0.22615 | 0.22615 | 0.22615 | 0.0 | 7.67 Comm | 0.10929 | 0.10929 | 0.10929 | 0.0 | 3.71 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.00 Modify | 0.0038018 | 0.0038018 | 0.0038018 | 0.0 | 0.13 Other | | 0.2855 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 731 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 : 227167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227167 -517.8457 -517.8457 -7918066.6 -6042720 -442074.63 -17269405 -517.8457 0 227200 -519.19153 -519.19153 -4495.7831 1675.8585 3946.4432 -19109.651 -519.19153 0 227300 -526.52391 -526.52391 -15851.742 -11379.309 -16818.637 -19357.278 -526.52391 0 227400 -526.52407 -526.52407 -35468.651 -22089.613 -21649.121 -62667.219 -526.52407 0 227500 -526.53826 -526.53826 -13181.22 -9701.8917 -10097.221 -19744.546 -526.53826 0 227600 -526.53831 -526.53831 -11503.63 -9262.1321 -9185.8793 -16062.88 -526.53831 0 227688 -526.53837 -526.53837 -26734.801 -15404.612 -15103.308 -49696.485 -526.53837 0 Loop time of 2.86581 on 1 procs for 521 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -517.845697277 -526.538368897 -526.538368893 Force two-norm initial, final = 15218.5 43.8553 Force max component initial, final = 13663.2 39.4267 Final line search alpha, max atom move = 2.02013e-08 7.96468e-07 Iterations, force evaluations = 521 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2918 | 2.2918 | 2.2918 | 0.0 | 79.97 Neigh | 0.18605 | 0.18605 | 0.18605 | 0.0 | 6.49 Comm | 0.10428 | 0.10428 | 0.10428 | 0.0 | 3.64 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.0036151 | 0.0036151 | 0.0036151 | 0.0 | 0.13 Other | | 0.28 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 605 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 : 227688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227688 -519.35063 -519.35063 12729290 5175668.4 5451619 27560582 -519.35063 0 227700 -526.52729 -526.52729 -1412483.1 -748364.31 -381531.47 -3107553.5 -526.52729 0 227800 -526.54158 -526.54158 -32119.033 -23477.655 -12262.469 -60616.975 -526.54158 0 227849 -526.54161 -526.54161 -14700.079 -6867.7973 -15060.721 -22171.718 -526.54161 0 Loop time of 0.879323 on 1 procs for 161 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -519.35063192 -526.541612007 -526.541612007 Force two-norm initial, final = 23837 22.338 Force max component initial, final = 21820.9 17.5588 Final line search alpha, max atom move = 6.95207e-08 1.2207e-06 Iterations, force evaluations = 161 3082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71685 | 0.71685 | 0.71685 | 0.0 | 81.52 Neigh | 0.03828 | 0.03828 | 0.03828 | 0.0 | 4.35 Comm | 0.032709 | 0.032709 | 0.032709 | 0.0 | 3.72 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.001174 | 0.001174 | 0.001174 | 0.0 | 0.13 Other | | 0.09028 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 123 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 : 227849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227849 -527.26773 -527.26773 4107713.8 1510531.6 1753407.1 9059202.7 -527.26773 0 227900 -527.56378 -527.56378 -39111.065 -20494.038 -21074.289 -75764.868 -527.56378 0 228000 -527.56387 -527.56387 -44563.93 -23114.199 -22738.394 -87839.195 -527.56387 0 228100 -527.56392 -527.56392 -44396.508 -23035.397 -22660.999 -87493.127 -527.56392 0 228200 -527.56396 -527.56396 -18390.21 -12585.048 -12430.381 -30155.202 -527.56396 0 228300 -527.56403 -527.56403 -16591.032 -11846.424 -11706.91 -26219.761 -527.56403 0 228349 -527.56405 -527.56405 -6086.5752 -7624.5723 -7573.4284 -3061.7247 -527.56405 0 Loop time of 2.84497 on 1 procs for 500 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.267726338 -527.564046568 -527.564046744 Force two-norm initial, final = 7803.66 8.95117 Force max component initial, final = 7176.61 6.04016 Final line search alpha, max atom move = 2.93764e-08 1.77438e-07 Iterations, force evaluations = 500 10020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3029 | 2.3029 | 2.3029 | 0.0 | 80.95 Neigh | 0.15561 | 0.15561 | 0.15561 | 0.0 | 5.47 Comm | 0.10259 | 0.10259 | 0.10259 | 0.0 | 3.61 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.0037174 | 0.0037174 | 0.0037174 | 0.0 | 0.13 Other | | 0.2801 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 513 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228349 -526.45953 -526.45953 -7016.8671 -8035.635 -7854.9765 -5159.9898 -526.45953 0 228400 -526.45966 -526.45966 -55257.901 -19761.361 -34393.812 -111618.53 -526.45966 0 228500 -526.45991 -526.45991 -43135.081 -63125.962 18930.215 -85209.497 -526.45991 0 228600 -526.46004 -526.46004 -31334.776 -17758.49 -17170.97 -59074.869 -526.46004 0 228700 -526.46009 -526.46009 -15185.549 -11142.496 -10934.293 -23479.859 -526.46009 0 228800 -526.46016 -526.46016 -69188.705 -32979.722 -31940.485 -142645.91 -526.46016 0 228852 -526.4604 -526.4604 790.59525 -4572.1846 -4651.4573 11595.428 -526.4604 0 Loop time of 2.92747 on 1 procs for 503 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.459525449 -526.460404663 -526.46040492 Force two-norm initial, final = 9.83589 16.8198 Force max component initial, final = 6.36568 9.18427 Final line search alpha, max atom move = 5.08155e-08 4.66704e-07 Iterations, force evaluations = 503 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3545 | 2.3545 | 2.3545 | 0.0 | 80.43 Neigh | 0.1753 | 0.1753 | 0.1753 | 0.0 | 5.99 Comm | 0.10576 | 0.10576 | 0.10576 | 0.0 | 3.61 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.0038273 | 0.0038273 | 0.0038273 | 0.0 | 0.13 Other | | 0.288 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 563 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 : 228852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228852 -526.37694 -526.37694 1058.0801 -4696.0121 -4498.4923 12368.745 -526.37694 0 228900 -526.37696 -526.37696 -312.32483 -5118.6002 -5151.1406 9332.7662 -526.37696 0 229000 -526.37702 -526.37702 -4243.8781 -6697.3727 -6661.8915 627.62987 -526.37702 0 229100 -526.37707 -526.37707 -13208.151 -10308.243 -10141.373 -19174.838 -526.37707 0 229184 -526.38255 -526.38255 -11851.548 -7928.8148 -7810.5409 -19815.288 -526.38255 0 Loop time of 1.93159 on 1 procs for 332 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.376937404 -526.382546877 -526.382546877 Force two-norm initial, final = 17.1513 21.2671 Force max component initial, final = 9.79699 15.6762 Final line search alpha, max atom move = 7.78697e-08 1.2207e-06 Iterations, force evaluations = 332 6774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5482 | 1.5482 | 1.5482 | 0.0 | 80.15 Neigh | 0.12178 | 0.12178 | 0.12178 | 0.0 | 6.30 Comm | 0.070533 | 0.070533 | 0.070533 | 0.0 | 3.65 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.0025096 | 0.0025096 | 0.0025096 | 0.0 | 0.13 Other | | 0.1885 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 404 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 : 229184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229184 -526.27822 -526.27822 -11461.378 -8027.0138 -7601.0426 -18756.077 -526.27822 0 229200 -526.27822 -526.27822 -20139.836 -11400.215 -11109.02 -37910.274 -526.27822 0 229300 -526.27825 -526.27825 -35320.43 -17523.37 -17002.573 -71435.348 -526.27825 0 229400 -526.27826 -526.27826 -20454.442 -11510.166 -11214.211 -38638.948 -526.27826 0 229500 -526.27841 -526.27841 -35371.18 -17472.719 -16954.529 -71686.291 -526.27841 0 229600 -526.27844 -526.27844 -37185.856 -18182.989 -17655.588 -75718.993 -526.27844 0 229667 -526.27848 -526.27848 -23544.748 -12665.95 -12321.826 -45646.468 -526.27848 0 Loop time of 2.94534 on 1 procs for 483 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.278219936 -526.278484719 -526.278484931 Force two-norm initial, final = 20.6284 39.558 Force max component initial, final = 14.8408 36.1153 Final line search alpha, max atom move = 6.163e-07 2.22579e-05 Iterations, force evaluations = 483 10022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3595 | 2.3595 | 2.3595 | 0.0 | 80.11 Neigh | 0.18773 | 0.18773 | 0.18773 | 0.0 | 6.37 Comm | 0.10595 | 0.10595 | 0.10595 | 0.0 | 3.60 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.0037491 | 0.0037491 | 0.0037491 | 0.0 | 0.13 Other | | 0.2884 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 576 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 : 229667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229667 -526.1612 -526.1612 -23106.216 -12771.616 -12117.441 -44429.591 -526.1612 0 229700 -526.16184 -526.16184 55090.291 22990.102 14672.519 127608.25 -526.16184 0 229800 -526.16501 -526.16501 -2026.7842 -1552.5514 -1430.3085 -3097.4927 -526.16501 0 229880 -526.16502 -526.16502 -5700.665 -2985.8211 -2903.6779 -11212.496 -526.16502 0 Loop time of 1.29602 on 1 procs for 213 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -526.161196152 -526.165015677 -526.165015677 Force two-norm initial, final = 38.663 9.98717 Force max component initial, final = 35.1529 8.85641 Final line search alpha, max atom move = 6.48972e-09 5.74756e-08 Iterations, force evaluations = 213 4467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0333 | 1.0333 | 1.0333 | 0.0 | 79.73 Neigh | 0.089528 | 0.089528 | 0.089528 | 0.0 | 6.91 Comm | 0.046506 | 0.046506 | 0.046506 | 0.0 | 3.59 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.0016069 | 0.0016069 | 0.0016069 | 0.0 | 0.12 Other | | 0.1251 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 287 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 : 229880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229880 -526.09999 -526.09999 -5386.2999 -2862.8642 -2983.1964 -10312.839 -526.09999 0 229900 -526.09999 -526.09999 -558.8334 -1019.1365 -1004.7476 347.38391 -526.09999 0 230000 -526.1 -526.1 -8952.2632 -4387.9019 -4254.3451 -18214.543 -526.1 0 230097 -526.1 -526.1 -3198.8364 -2064.8351 -2020.0644 -5511.6099 -526.1 0 Loop time of 1.4051 on 1 procs for 217 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 = -526.099989216 -526.10000029 -526.10000029 Force two-norm initial, final = 9.36178 5.50525 Force max component initial, final = 8.14782 4.35449 Final line search alpha, max atom move = 1.40146e-07 6.10266e-07 Iterations, force evaluations = 217 4836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1157 | 1.1157 | 1.1157 | 0.0 | 79.41 Neigh | 0.1019 | 0.1019 | 0.1019 | 0.0 | 7.25 Comm | 0.050797 | 0.050797 | 0.050797 | 0.0 | 3.62 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.0018516 | 0.0018516 | 0.0018516 | 0.0 | 0.13 Other | | 0.1348 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 324 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 : 230097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230097 -525.96878 -525.96878 -2877.7592 -2378.1582 -1941.4387 -4313.6807 -525.96878 0 230100 -525.96878 -525.96878 -3282.8215 -2191.1621 -2450.1216 -5207.1808 -525.96878 0 230200 -525.96878 -525.96878 -1021.1357 -1427.7292 -1417.0556 -218.62222 -525.96878 0 230300 -525.9688 -525.9688 -1274.9018 -1509.5434 -1494.1961 -820.96593 -525.9688 0 230400 -525.96882 -525.96882 -12862.008 -6075.7225 -6056.7435 -26453.558 -525.96882 0 230500 -525.96882 -525.96882 415.7854 -801.89162 -813.13405 2862.3819 -525.96882 0 230555 -525.96883 -525.96883 -3645.2042 -2438.1246 -2387.4992 -6109.9887 -525.96883 0 Loop time of 2.84116 on 1 procs for 458 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.968777704 -525.968826246 -525.968826362 Force two-norm initial, final = 4.90014 5.81335 Force max component initial, final = 3.40806 4.82709 Final line search alpha, max atom move = 3.23126e-08 1.55976e-07 Iterations, force evaluations = 458 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3016 | 2.3016 | 2.3016 | 0.0 | 81.01 Neigh | 0.15904 | 0.15904 | 0.15904 | 0.0 | 5.60 Comm | 0.10087 | 0.10087 | 0.10087 | 0.0 | 3.55 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.0037043 | 0.0037043 | 0.0037043 | 0.0 | 0.13 Other | | 0.2759 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 513 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 : 230555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230555 -525.83928 -525.83928 -3448.6621 -2879.8011 -2437.4929 -5028.6923 -525.83928 0 230600 -525.8395 -525.8395 -32917.998 -15318.403 -12924.021 -70511.572 -525.8395 0 230700 -525.83955 -525.83955 -2655.1742 -2216.9657 -2004.4885 -3744.0684 -525.83955 0 230800 -525.83955 -525.83955 -11632.238 -5758.4887 -5561.5788 -23576.647 -525.83955 0 230900 -525.83956 -525.83956 -4676.8161 -2939.0417 -2870.9082 -8220.4984 -525.83956 0 231000 -525.83956 -525.83956 -3081.3624 -2292.4239 -2249.9005 -4701.7627 -525.83956 0 231008 -525.83956 -525.83956 -7963.9828 -4261.9336 -4144.5064 -15485.508 -525.83956 0 Loop time of 2.9139 on 1 procs for 453 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.83927592 -525.839558259 -525.839558284 Force two-norm initial, final = 5.33252 13.5125 Force max component initial, final = 3.97285 12.2322 Final line search alpha, max atom move = 5.64989e-07 6.91107e-06 Iterations, force evaluations = 453 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3416 | 2.3416 | 2.3416 | 0.0 | 80.36 Neigh | 0.18038 | 0.18038 | 0.18038 | 0.0 | 6.19 Comm | 0.10457 | 0.10457 | 0.10457 | 0.0 | 3.59 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.0038073 | 0.0038073 | 0.0038073 | 0.0 | 0.13 Other | | 0.2835 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 572 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 : 231008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231008 -525.72056 -525.72056 -7769.977 -4575.8077 -4231.0027 -14503.12 -525.72056 0 231100 -525.72057 -525.72057 678.66851 -1045.1074 -1054.7793 4135.8922 -525.72057 0 231200 -525.72059 -525.72059 -2926.1791 -2488.0509 -2449.6862 -3840.8001 -525.72059 0 231300 -525.72059 -525.72059 -3158.4123 -2578.0563 -2535.2678 -4361.9129 -525.72059 0 231400 -525.7206 -525.7206 -12305.066 -6263.9349 -6079.2193 -24572.042 -525.7206 0 231467 -525.7206 -525.7206 -15442.984 -7525.4337 -7293.6513 -31509.867 -525.7206 0 Loop time of 2.88795 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 = max force evaluations Energy initial, next-to-last, final = -525.72055986 -525.72060309 -525.720603092 Force two-norm initial, final = 12.9252 27.1395 Force max component initial, final = 11.4565 24.8903 Final line search alpha, max atom move = 5.63272e-07 1.402e-05 Iterations, force evaluations = 459 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3139 | 2.3139 | 2.3139 | 0.0 | 80.12 Neigh | 0.18032 | 0.18032 | 0.18032 | 0.0 | 6.24 Comm | 0.10566 | 0.10566 | 0.10566 | 0.0 | 3.66 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.0036285 | 0.0036285 | 0.0036285 | 0.0 | 0.13 Other | | 0.2844 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 559 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 : 231467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231467 -525.62087 -525.62087 -15214.83 -7611.5523 -7375.1561 -30657.781 -525.62087 0 231500 -525.62087 -525.62087 -1190.5189 -1947.682 -1936.2856 312.41092 -525.62087 0 231600 -525.62089 -525.62089 -3306.5471 -2792.4865 -2747.8223 -4379.3325 -525.62089 0 231700 -525.62089 -525.62089 -8197.0507 -4762.5033 -4642.7929 -15185.856 -525.62089 0 231800 -525.62089 -525.62089 -15.720532 -1459.589 -1465.4501 2877.8775 -525.62089 0 231900 -525.6209 -525.6209 -3308.4058 -2785.0507 -2740.4198 -4399.747 -525.6209 0 231922 -525.6209 -525.6209 -8149.2926 -4737.191 -4618.2387 -15092.448 -525.6209 0 Loop time of 2.86742 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 = max force evaluations Energy initial, next-to-last, final = -525.620867099 -525.620899936 -525.620899973 Force two-norm initial, final = 26.5668 13.9059 Force max component initial, final = 24.2173 11.9217 Final line search alpha, max atom move = 3.38957e-08 4.04095e-07 Iterations, force evaluations = 455 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2957 | 2.2957 | 2.2957 | 0.0 | 80.06 Neigh | 0.18614 | 0.18614 | 0.18614 | 0.0 | 6.49 Comm | 0.10379 | 0.10379 | 0.10379 | 0.0 | 3.62 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.00 Modify | 0.0036581 | 0.0036581 | 0.0036581 | 0.0 | 0.13 Other | | 0.278 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 599 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231922 -525.54755 -525.54755 -7912.6545 -4625.8415 -4683.5559 -14428.566 -525.54755 0 232000 -525.54756 -525.54756 -3910.9704 -3089.982 -3041.6498 -5601.2794 -525.54756 0 232100 -525.54757 -525.54757 -1079.2177 -1945.5313 -1935.1825 643.06075 -525.54757 0 232200 -525.54758 -525.54758 -9803.8914 -5461.0806 -5316.7549 -18633.839 -525.54758 0 232300 -525.54758 -525.54758 -9725.923 -5426.9731 -5283.8323 -18466.964 -525.54758 0 232386 -525.54758 -525.54758 -1124.6556 -1955.4755 -1944.3684 525.87723 -525.54758 0 Loop time of 3.04116 on 1 procs for 464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.547549088 -525.547583563 -525.547583576 Force two-norm initial, final = 13.4742 2.93242 Force max component initial, final = 11.3973 1.54465 Final line search alpha, max atom move = 6.7581e-08 1.04389e-07 Iterations, force evaluations = 464 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4092 | 2.4092 | 2.4092 | 0.0 | 79.22 Neigh | 0.21751 | 0.21751 | 0.21751 | 0.0 | 7.15 Comm | 0.11136 | 0.11136 | 0.11136 | 0.0 | 3.66 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Modify | 0.0039699 | 0.0039699 | 0.0039699 | 0.0 | 0.13 Other | | 0.2991 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 663 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 : 232386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232386 -525.50334 -525.50334 -1003.824 -1922.8254 -1996.1126 907.46595 -525.50334 0 232400 -525.50463 -525.50463 -36551.333 12540.518 -43181.107 -79013.411 -525.50463 0 232500 -525.50465 -525.50465 -3393.5171 -1629.1403 -2649.4003 -5902.0107 -525.50465 0 232600 -525.50466 -525.50466 -9552.5331 -6642.7752 -2490.9053 -19523.919 -525.50466 0 232700 -525.50467 -525.50467 -2509.8146 -1468.4417 -2090.3073 -3970.6948 -525.50467 0 232792 -525.50468 -525.50468 -3139.0257 -2040.6876 -2012.209 -5364.1805 -525.50468 0 Loop time of 2.75114 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 = -525.503340024 -525.504676459 -525.504676459 Force two-norm initial, final = 3.0733 5.83447 Force max component initial, final = 1.57674 4.23507 Final line search alpha, max atom move = 1.44119e-07 6.10352e-07 Iterations, force evaluations = 406 8579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1873 | 2.1873 | 2.1873 | 0.0 | 79.51 Neigh | 0.18211 | 0.18211 | 0.18211 | 0.0 | 6.62 Comm | 0.099981 | 0.099981 | 0.099981 | 0.0 | 3.63 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.0036929 | 0.0036929 | 0.0036929 | 0.0 | 0.13 Other | | 0.278 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 522 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 : 232792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232792 -521.3993 -521.3993 -32976343 -78337625 -1194224.3 -19397179 -521.3993 0 232800 -527.696 -527.696 9531420.2 18663543 2512521.9 7418195.7 -527.696 0 232900 -528.6314 -528.6314 -435482 -575783.86 -91054.66 -639607.47 -528.6314 0 233000 -528.63173 -528.63173 -8710.9516 -5751.6482 -3237.0569 -17144.15 -528.63173 0 233100 -528.63173 -528.63173 -2727.0903 -927.98043 -1411.6113 -5841.6791 -528.63173 0 233101 -528.63173 -528.63173 -2727.0883 -927.97882 -1411.6107 -5841.6755 -528.63173 0 Loop time of 1.98632 on 1 procs for 309 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.399298562 -528.631728304 -528.631728304 Force two-norm initial, final = 64098.4 5.55787 Force max component initial, final = 61855.1 4.61144 Final line search alpha, max atom move = 1.32356e-07 6.10351e-07 Iterations, force evaluations = 309 6063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5807 | 1.5807 | 1.5807 | 0.0 | 79.58 Neigh | 0.12835 | 0.12835 | 0.12835 | 0.0 | 6.46 Comm | 0.072235 | 0.072235 | 0.072235 | 0.0 | 3.64 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.002651 | 0.002651 | 0.002651 | 0.0 | 0.13 Other | | 0.2023 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 364 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 : 233101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233101 -505.60954 -505.60954 3739915.1 1097310.2 1830695.1 8291740.1 -505.60954 0 233200 -520.59259 -520.59259 49932.365 17287.249 -19367.374 151877.22 -520.59259 0 233300 -520.59331 -520.59331 394864.36 223704.81 50251.173 910637.11 -520.59331 0 233400 -520.59517 -520.59517 -4112.3504 -14789.517 -30235.119 32687.584 -520.59517 0 233500 -520.59608 -520.59608 88925.754 40946.614 -11449.207 237279.86 -520.59608 0 233600 -520.59709 -520.59709 89196.256 41205.478 -11380.058 237763.35 -520.59709 0 233618 -520.59726 -520.59726 -3965.383 -14494.907 -30173.677 32772.435 -520.59726 0 Loop time of 3.38773 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 = max force evaluations Energy initial, next-to-last, final = -505.6095367 -520.597252653 -520.597264447 Force two-norm initial, final = 16821 49.9544 Force max component initial, final = 7677.31 26.2908 Final line search alpha, max atom move = 1.83733e-08 4.83049e-07 Iterations, force evaluations = 517 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6693 | 2.6693 | 2.6693 | 0.0 | 78.79 Neigh | 0.25305 | 0.25305 | 0.25305 | 0.0 | 7.47 Comm | 0.12328 | 0.12328 | 0.12328 | 0.0 | 3.64 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.0043914 | 0.0043914 | 0.0043914 | 0.0 | 0.13 Other | | 0.3376 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 704 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 : 233618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233618 -520.63346 -520.63346 -413.03044 -13296.575 -28354.42 40411.904 -520.63346 0 233700 -520.63427 -520.63427 89565.726 40543.52 -10134.525 238288.18 -520.63427 0 233800 -520.63524 -520.63524 89855.99 40755.045 -10002.586 238815.51 -520.63524 0 233900 -520.63622 -520.63622 90134.722 40959.569 -9873.1399 239317.74 -520.63622 0 234000 -520.63718 -520.63718 90401.97 41157.123 -9746.178 239794.97 -520.63718 0 234100 -520.63814 -520.63814 90657.682 41347.675 -9621.7105 240247.08 -520.63814 0 234153 -520.63865 -520.63865 -3141.8605 -14715.717 -28508.745 33798.881 -520.63865 0 Loop time of 3.06638 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 = max force evaluations Energy initial, next-to-last, final = -520.633459064 -520.638635133 -520.638646628 Force two-norm initial, final = 52.6695 49.0867 Force max component initial, final = 32.3902 27.0838 Final line search alpha, max atom move = 1.84861e-08 5.00672e-07 Iterations, force evaluations = 535 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4425 | 2.4425 | 2.4425 | 0.0 | 79.65 Neigh | 0.21365 | 0.21365 | 0.21365 | 0.0 | 6.97 Comm | 0.1099 | 0.1099 | 0.1099 | 0.0 | 3.58 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.0037587 | 0.0037587 | 0.0037587 | 0.0 | 0.12 Other | | 0.2965 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 642 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 : 234153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234153 -520.7016 -520.7016 -3349.0599 -14764.195 -28487.149 33204.164 -520.7016 0 234200 -520.70205 -520.70205 91212.075 41791.95 -9373.8732 241218.15 -520.70205 0 234300 -520.70299 -520.70299 91425.984 41957.01 -9258.358 241579.3 -520.70299 0 234400 -520.70393 -520.70393 91629.081 42115.504 -9145.1918 241916.93 -520.70393 0 234500 -520.70486 -520.70486 91820.473 42266.899 -9034.5544 242229.07 -520.70486 0 234600 -520.70579 -520.70579 92000.203 42411.222 -8926.4374 242515.82 -520.70579 0 234666 -520.70639 -520.70639 97181.691 45532.933 -7834.0688 253846.21 -520.70639 0 Loop time of 3.0879 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 = max force evaluations Energy initial, next-to-last, final = -520.701597745 -520.706392624 -520.706392756 Force two-norm initial, final = 48.8189 214.907 Force max component initial, final = 26.6081 203.376 Final line search alpha, max atom move = 1.22735e-08 2.49613e-06 Iterations, force evaluations = 513 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4675 | 2.4675 | 2.4675 | 0.0 | 79.91 Neigh | 0.2055 | 0.2055 | 0.2055 | 0.0 | 6.66 Comm | 0.11045 | 0.11045 | 0.11045 | 0.0 | 3.58 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.0041344 | 0.0041344 | 0.0041344 | 0.0 | 0.13 Other | | 0.3002 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 614 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 : 234666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234666 -520.7975 -520.7975 96968.097 45581.156 -7790.0737 253113.21 -520.7975 0 234700 -520.79774 -520.79774 54538.516 20226.351 -16330.173 159719.37 -520.79774 0 234800 -520.79865 -520.79865 54403.428 20182.732 -16285.808 159313.36 -520.79865 0 234900 -520.79955 -520.79955 54261.083 20134.684 -16243.072 158891.64 -520.79955 0 235000 -520.80045 -520.80045 54128.766 20092.539 -16198.481 158492.24 -520.80045 0 235100 -520.80135 -520.80135 54007.242 20056.753 -16151.879 158116.85 -520.80135 0 235184 -520.80714 -520.80714 65064.523 26906.177 -13455.876 181743.27 -520.80714 0 Loop time of 3.06043 on 1 procs for 518 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -520.797497619 -520.80713903 -520.807139668 Force two-norm initial, final = 214.361 154.368 Force max component initial, final = 202.795 145.55 Final line search alpha, max atom move = 3.27909e-08 4.77272e-06 Iterations, force evaluations = 518 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4445 | 2.4445 | 2.4445 | 0.0 | 79.87 Neigh | 0.20603 | 0.20603 | 0.20603 | 0.0 | 6.73 Comm | 0.10972 | 0.10972 | 0.10972 | 0.0 | 3.59 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.0039434 | 0.0039434 | 0.0039434 | 0.0 | 0.13 Other | | 0.2962 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 616 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 : 235184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235184 -515.44971 -515.44971 15053272 11536801 538536.46 33084479 -515.44971 0 235200 -516.48082 -516.48082 -3647518.3 -2809694 -164284.14 -7968576.7 -516.48082 0 235300 -516.91616 -516.91616 -52650.834 -45059.324 -31592.637 -81300.54 -516.91616 0 235400 -518.78889 -518.78889 13650.757 27514.268 -5210.2426 18648.247 -518.78889 0 235500 -526.49689 -526.49689 1910665.6 -1918112.9 2714713.4 4935396.2 -526.49689 0 235600 -526.87829 -526.87829 -12346.995 -5693.7641 -5566.9328 -25780.288 -526.87829 0 235700 -526.87835 -526.87835 -2349.0897 26907.412 -27415.063 -6539.6174 -526.87835 0 235741 -526.87836 -526.87836 -12494.316 -3250.4821 -7584.7343 -26647.731 -526.87836 0 Loop time of 2.99927 on 1 procs for 557 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -515.44971015 -526.878359314 -526.878359314 Force two-norm initial, final = 29476.2 23.0268 Force max component initial, final = 26497.6 21.1688 Final line search alpha, max atom move = 5.7665e-08 1.2207e-06 Iterations, force evaluations = 557 10020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4162 | 2.4162 | 2.4162 | 0.0 | 80.56 Neigh | 0.18571 | 0.18571 | 0.18571 | 0.0 | 6.19 Comm | 0.10582 | 0.10582 | 0.10582 | 0.0 | 3.53 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.0039022 | 0.0039022 | 0.0039022 | 0.0 | 0.13 Other | | 0.2875 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 583 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 : 235741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235741 -525.88134 -525.88134 -22182.878 -24827.73 -13535.453 -28185.45 -525.88134 0 235800 -525.88162 -525.88162 -81458.857 -44722.32 -40786.203 -158868.05 -525.88162 0 235900 -525.88314 -525.88314 -1004.2743 -11337.859 -9696.6291 18021.666 -525.88314 0 236000 -525.8836 -525.8836 -3411.9643 -11461.362 -11370.472 12595.941 -525.8836 0 236100 -525.91211 -525.91211 -22178.615 -14105.36 -13076.267 -39354.217 -525.91211 0 236200 -525.91214 -525.91214 10862.831 -377.16204 -567.55517 33533.21 -525.91214 0 236227 -525.91215 -525.91215 -15745.916 -11134.567 -10917.261 -25185.92 -525.91215 0 Loop time of 2.97972 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 = max force evaluations Energy initial, next-to-last, final = -525.881343654 -525.912153289 -525.912153796 Force two-norm initial, final = 32.0794 24.1856 Force max component initial, final = 22.3894 19.9324 Final line search alpha, max atom move = 3.73302e-08 7.4408e-07 Iterations, force evaluations = 486 10022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4189 | 2.4189 | 2.4189 | 0.0 | 81.18 Neigh | 0.16571 | 0.16571 | 0.16571 | 0.0 | 5.56 Comm | 0.10405 | 0.10405 | 0.10405 | 0.0 | 3.49 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.0038769 | 0.0038769 | 0.0038769 | 0.0 | 0.13 Other | | 0.2871 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 509 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 : 236227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236227 -526.04206 -526.04206 -15895.311 -10690.386 -10968.627 -26026.921 -526.04206 0 236300 -526.04209 -526.04209 -11889.231 -9305.8702 -9152.584 -17209.238 -526.04209 0 236400 -526.04213 -526.04213 -27000.96 -15407.813 -15018.128 -50576.939 -526.04213 0 236500 -526.0422 -526.0422 -27202.375 -15468.536 -15074.398 -51064.192 -526.0422 0 236600 -526.04224 -526.04224 472.51501 -4265.6315 -4295.9749 9979.1514 -526.04224 0 236692 -526.04228 -526.04228 3865.7574 -2881.637 -2962.548 17441.457 -526.04228 0 Loop time of 2.94849 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 = max force evaluations Energy initial, next-to-last, final = -526.042056253 -526.042275463 -526.042275861 Force two-norm initial, final = 24.6202 15.558 Force max component initial, final = 20.6104 13.8111 Final line search alpha, max atom move = 5.02861e-07 6.94504e-06 Iterations, force evaluations = 465 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4085 | 2.4085 | 2.4085 | 0.0 | 81.69 Neigh | 0.14881 | 0.14881 | 0.14881 | 0.0 | 5.05 Comm | 0.10267 | 0.10267 | 0.10267 | 0.0 | 3.48 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.0038166 | 0.0038166 | 0.0038166 | 0.0 | 0.13 Other | | 0.2846 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 461 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 : 236692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236692 -526.17006 -526.17006 3517.2797 -2705.0942 -3128.9808 16385.914 -526.17006 0 236700 -526.17006 -526.17006 -5059.2008 -6324.809 -6312.8902 -2539.9032 -526.17006 0 236800 -526.17033 -526.17033 -28569.389 -15764.789 -15351.801 -54591.579 -526.17033 0 236900 -526.1704 -526.1704 -15194.837 -10337.721 -10125.272 -25121.518 -526.1704 0 237000 -526.17044 -526.17044 -32137.158 -17172.093 -16701.736 -62537.644 -526.17044 0 237100 -526.17049 -526.17049 -16980.906 -11030.689 -10791.456 -29120.575 -526.17049 0 237165 -526.17052 -526.17052 -54778.534 -26310.938 -25476.405 -112548.26 -526.17052 0 Loop time of 2.94407 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 = max force evaluations Energy initial, next-to-last, final = -526.170060627 -526.170514938 -526.170515254 Force two-norm initial, final = 14.816 95.9868 Force max component initial, final = 12.9753 89.1136 Final line search alpha, max atom move = 1.26122e-06 0.000112392 Iterations, force evaluations = 473 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3935 | 2.3935 | 2.3935 | 0.0 | 81.30 Neigh | 0.16185 | 0.16185 | 0.16185 | 0.0 | 5.50 Comm | 0.10274 | 0.10274 | 0.10274 | 0.0 | 3.49 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.00 Modify | 0.0038018 | 0.0038018 | 0.0038018 | 0.0 | 0.13 Other | | 0.2821 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 505 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237165 -523.10572 -523.10572 -26956850 -29718924 -35420560 -15731067 -523.10572 0 237200 -528.18769 -528.18769 -877846.79 -378920.96 -401222.91 -1853396.5 -528.18769 0 237300 -528.21465 -528.21465 -19910.277 -1530.5738 3175.278 -61375.536 -528.21465 0 237335 -528.21479 -528.21479 -44367.2 -17274.543 -15617.255 -100209.8 -528.21479 0 Loop time of 0.954794 on 1 procs for 170 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.105717533 -528.214789214 -528.214789214 Force two-norm initial, final = 39288.5 84.9576 Force max component initial, final = 28045.7 79.3197 Final line search alpha, max atom move = 3.07793e-08 2.44141e-06 Iterations, force evaluations = 170 3165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74791 | 0.74791 | 0.74791 | 0.0 | 78.33 Neigh | 0.084401 | 0.084401 | 0.084401 | 0.0 | 8.84 Comm | 0.034108 | 0.034108 | 0.034108 | 0.0 | 3.57 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 0.12 Other | | 0.08722 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 265 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 : 237335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237335 -526.39664 -526.39664 -50688.172 -23653.155 -23373.891 -105037.47 -526.39664 0 237400 -526.39828 -526.39828 -107.28186 -3215.9732 -2331.2057 5225.3333 -526.39828 0 237500 -526.39847 -526.39847 -29827.734 -12402.585 -16532.098 -60548.519 -526.39847 0 237600 -526.39877 -526.39877 -39246.137 8090.5566 -44283.466 -81545.502 -526.39877 0 237700 -526.39884 -526.39884 -20211.04 -9205.8503 -11737.652 -39689.617 -526.39884 0 237800 -526.39886 -526.39886 -20581.482 -14073.81 -7129.2565 -40541.378 -526.39886 0 237835 -526.39887 -526.39887 -10864.338 -12785.122 -698.31023 -19109.583 -526.39887 0 Loop time of 3.01233 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 = max force evaluations Energy initial, next-to-last, final = -526.396642556 -526.398866351 -526.398866927 Force two-norm initial, final = 89.224 19.5215 Force max component initial, final = 83.1452 15.1172 Final line search alpha, max atom move = 2.47593e-06 3.74291e-05 Iterations, force evaluations = 500 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.457 | 2.457 | 2.457 | 0.0 | 81.57 Neigh | 0.15438 | 0.15438 | 0.15438 | 0.0 | 5.12 Comm | 0.10477 | 0.10477 | 0.10477 | 0.0 | 3.48 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.0038686 | 0.0038686 | 0.0038686 | 0.0 | 0.13 Other | | 0.2922 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 466 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237835 -526.47039 -526.47039 -77215.715 -61196.179 -3143.6973 -167307.27 -526.47039 0 237847 -526.4705 -526.4705 -168932.05 -39790.959 -97449.27 -369555.91 -526.4705 0 Loop time of 0.076792 on 1 procs for 12 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 = -526.470390595 -526.470496878 -526.470496878 Force two-norm initial, final = 147.61 310.161 Force max component initial, final = 132.364 292.371 Final line search alpha, max atom move = 1.67007e-08 4.88281e-06 Iterations, force evaluations = 12 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060197 | 0.060197 | 0.060197 | 0.0 | 78.39 Neigh | 0.0064011 | 0.0064011 | 0.0064011 | 0.0 | 8.34 Comm | 0.0027769 | 0.0027769 | 0.0027769 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.15 Other | | 0.007301 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 18 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 : 237847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237847 -526.53529 -526.53529 -102578.97 9074.2052 -95022.24 -221788.86 -526.53529 0 237900 -526.53534 -526.53534 -50826.976 -22825.982 -21892.976 -107761.97 -526.53534 0 238000 -526.53536 -526.53536 12328.171 2772.7871 2571.3358 31640.39 -526.53536 0 238100 -526.53538 -526.53538 -13019.474 -7456.5167 -7269.211 -24332.693 -526.53538 0 238200 -526.53539 -526.53539 -12253.239 -7142.4902 -6964.9783 -22652.249 -526.53539 0 238300 -526.53543 -526.53543 -13474.833 -7611.6243 -7419.2851 -25393.588 -526.53543 0 238326 -526.53544 -526.53544 881.57603 -1812.1606 -1838.5364 6295.4252 -526.53544 0 Loop time of 2.9947 on 1 procs for 479 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.535289571 -526.535435664 -526.535435722 Force two-norm initial, final = 195.853 6.79427 Force max component initial, final = 175.466 4.98042 Final line search alpha, max atom move = 4.83441e-07 2.40774e-06 Iterations, force evaluations = 479 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3989 | 2.3989 | 2.3989 | 0.0 | 80.10 Neigh | 0.19582 | 0.19582 | 0.19582 | 0.0 | 6.54 Comm | 0.10725 | 0.10725 | 0.10725 | 0.0 | 3.58 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.0038252 | 0.0038252 | 0.0038252 | 0.0 | 0.13 Other | | 0.2888 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 598 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 : 238326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238326 -526.55848 -526.55848 702.82303 -1917.1428 -1766.8799 5792.4918 -526.55848 0 238400 -526.55849 -526.55849 -13601 -7601.6441 -7406.39 -25794.966 -526.55849 0 238500 -526.55851 -526.55851 -6054.8039 -4548.2744 -4467.4199 -9148.7174 -526.55851 0 238600 -526.55852 -526.55852 24.87643 -2084.2112 -2097.2005 4256.041 -526.55852 0 238700 -526.55913 -526.55913 -11880.428 -7034.5169 -5957.5416 -22649.225 -526.55913 0 238791 -526.55914 -526.55914 -2958.359 -2971.6175 -2946.819 -2956.6406 -526.55914 0 Loop time of 2.92834 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 = max force evaluations Energy initial, next-to-last, final = -526.558481058 -526.559141329 -526.559141332 Force two-norm initial, final = 6.52442 4.63434 Force max component initial, final = 4.58255 2.3507 Final line search alpha, max atom move = 2.01087e-07 4.72695e-07 Iterations, force evaluations = 465 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3607 | 2.3607 | 2.3607 | 0.0 | 80.62 Neigh | 0.18264 | 0.18264 | 0.18264 | 0.0 | 6.24 Comm | 0.10322 | 0.10322 | 0.10322 | 0.0 | 3.52 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Modify | 0.0036619 | 0.0036619 | 0.0036619 | 0.0 | 0.13 Other | | 0.278 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 584 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 : 238791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238791 -526.55011 -526.55011 -3003.9489 -3124.9707 -2815.3968 -3071.4791 -526.55011 0 238800 -526.55011 -526.55011 -2855.9961 -2886.4321 -2937.0067 -2744.5494 -526.55011 0 238900 -526.55014 -526.55014 -11756.922 -6512.1968 -6339.7948 -22418.773 -526.55014 0 239000 -526.55025 -526.55025 -34160.123 -15519.217 -14949.315 -72011.837 -526.55025 0 239100 -526.55027 -526.55027 -13064.508 -6969.1841 -6777.0797 -25447.261 -526.55027 0 239200 -526.55028 -526.55028 -3044.0098 -2918.5883 -2883.5965 -3329.8445 -526.55028 0 239206 -526.55028 -526.55028 -3043.9828 -2918.5774 -2883.586 -3329.785 -526.55028 0 Loop time of 2.64505 on 1 procs for 415 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.550112198 -526.550275915 -526.550275915 Force two-norm initial, final = 4.6896 4.45783 Force max component initial, final = 2.47174 2.6336 Final line search alpha, max atom move = 2.31755e-07 6.1035e-07 Iterations, force evaluations = 415 8866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1139 | 2.1139 | 2.1139 | 0.0 | 79.92 Neigh | 0.18526 | 0.18526 | 0.18526 | 0.0 | 7.00 Comm | 0.093936 | 0.093936 | 0.093936 | 0.0 | 3.55 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.0034146 | 0.0034146 | 0.0034146 | 0.0 | 0.13 Other | | 0.2484 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 592 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 : 239206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239206 -517.46523 -517.46523 -4959615.4 -564342.46 -10601420 -3713083.5 -517.46523 0 239300 -524.70988 -524.70988 -90462.023 22928.165 -106236.66 -188077.58 -524.70988 0 239400 -524.71435 -524.71435 -216081.48 -105524.64 -78238.852 -464480.95 -524.71435 0 239500 -524.71523 -524.71523 -32972.085 -20194.731 -18329.513 -60392.011 -524.71523 0 239600 -524.7154 -524.7154 -7611.4756 -8944.4279 -9544.5691 -4345.4298 -524.7154 0 239700 -524.7155 -524.7155 241.25488 -5560.1856 -6716.1402 13000.09 -524.7155 0 239734 -524.71553 -524.71553 -12493.78 -11858.442 -10544.032 -15078.867 -524.71553 0 Loop time of 3.05609 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 = max force evaluations Energy initial, next-to-last, final = -517.46523279 -524.715523217 -524.715525176 Force two-norm initial, final = 9020.91 22.7169 Force max component initial, final = 8384.92 11.9735 Final line search alpha, max atom move = 1.82325e-08 2.18306e-07 Iterations, force evaluations = 528 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4055 | 2.4055 | 2.4055 | 0.0 | 78.71 Neigh | 0.25334 | 0.25334 | 0.25334 | 0.0 | 8.29 Comm | 0.10968 | 0.10968 | 0.10968 | 0.0 | 3.59 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.00 Modify | 0.0037396 | 0.0037396 | 0.0037396 | 0.0 | 0.12 Other | | 0.2837 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 803 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 : 239734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239734 -517.97205 -517.97205 -18919044 -1391651.3 -44228103 -11137379 -517.97205 0 239800 -525.69884 -525.69884 -291108.36 -206060.73 -114200.8 -553063.56 -525.69884 0 239900 -525.70153 -525.70153 -19376.81 -16014.674 10396.601 -52512.358 -525.70153 0 240000 -525.70174 -525.70174 -44205.74 -30322.966 13214.157 -115508.41 -525.70174 0 240066 -525.70191 -525.70191 -27029.995 -20052 13221.004 -74258.988 -525.70191 0 Loop time of 1.86812 on 1 procs for 332 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.972045493 -525.701912998 -525.701912998 Force two-norm initial, final = 36642 67.4668 Force max component initial, final = 35077.3 58.8637 Final line search alpha, max atom move = 4.14756e-08 2.44141e-06 Iterations, force evaluations = 332 6294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4987 | 1.4987 | 1.4987 | 0.0 | 80.22 Neigh | 0.12606 | 0.12606 | 0.12606 | 0.0 | 6.75 Comm | 0.066155 | 0.066155 | 0.066155 | 0.0 | 3.54 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.0022609 | 0.0022609 | 0.0022609 | 0.0 | 0.12 Other | | 0.1749 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 404 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 : 240066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240066 -524.49425 -524.49425 -42397.061 -21183.673 -23804.388 -82203.121 -524.49425 0 240100 -524.49427 -524.49427 12481.616 -2577.6194 1231.5097 38790.957 -524.49427 0 240200 -524.49456 -524.49456 12429.611 -25944.239 24715.78 38517.292 -524.49456 0 240300 -524.49478 -524.49478 29569.192 9965.4393 2514.7808 76227.357 -524.49478 0 240400 -524.495 -524.495 -43811.61 -26670.1 -19061.356 -85703.373 -524.495 0 240500 -524.49755 -524.49755 -39820.819 -30206.764 -10936.941 -78318.75 -524.49755 0 240584 -524.49764 -524.49764 -13780.715 -11255.891 -9214.7213 -20871.531 -524.49764 0 Loop time of 2.93385 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 = max force evaluations Energy initial, next-to-last, final = -524.49424545 -524.49764015 -524.497640166 Force two-norm initial, final = 71.4716 20.4427 Force max component initial, final = 65.1661 16.5361 Final line search alpha, max atom move = 6.98707e-08 1.15539e-06 Iterations, force evaluations = 518 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3896 | 2.3896 | 2.3896 | 0.0 | 81.45 Neigh | 0.15575 | 0.15575 | 0.15575 | 0.0 | 5.31 Comm | 0.10266 | 0.10266 | 0.10266 | 0.0 | 3.50 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.00 Modify | 0.0037305 | 0.0037305 | 0.0037305 | 0.0 | 0.13 Other | | 0.2821 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 480 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 : 240584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240584 -524.40526 -524.40526 -13452.095 -11430.622 -9068.7077 -19856.956 -524.40526 0 240600 -524.40548 -524.40548 43188.5 37811.759 -13182.56 104936.3 -524.40548 0 240700 -524.40569 -524.40569 -41868.454 -25671.554 -17154.629 -82779.181 -524.40569 0 240800 -524.40576 -524.40576 -4070.8078 -6451.8009 -6316.9835 556.36112 -524.40576 0 240900 -524.40593 -524.40593 -1482.513 -5141.7915 -5470.014 6164.2665 -524.40593 0 241000 -524.40599 -524.40599 -9109.0708 -8871.9802 -7766.8867 -10688.345 -524.40599 0 241072 -524.40624 -524.40624 -3296.164 -5940.3128 -5934.5025 1986.3233 -524.40624 0 Loop time of 3.09153 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 = max force evaluations Energy initial, next-to-last, final = -524.405261064 -524.40624051 -524.406240684 Force two-norm initial, final = 19.8129 9.82235 Force max component initial, final = 15.7337 4.7065 Final line search alpha, max atom move = 4.15697e-08 1.95648e-07 Iterations, force evaluations = 488 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5097 | 2.5097 | 2.5097 | 0.0 | 81.18 Neigh | 0.16599 | 0.16599 | 0.16599 | 0.0 | 5.37 Comm | 0.1085 | 0.1085 | 0.1085 | 0.0 | 3.51 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.0041802 | 0.0041802 | 0.0041802 | 0.0 | 0.14 Other | | 0.3031 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 500 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241072 -524.31291 -524.31291 -2950.5943 -6133.8148 -5800.4366 3082.4684 -524.31291 0 241100 -524.31293 -524.31293 -1637.363 -5295.617 -5586.6051 5970.1332 -524.31293 0 241200 -524.31299 -524.31299 -14526.345 -11608.417 -9474.2129 -22496.404 -524.31299 0 241300 -524.3131 -524.3131 -10844.443 -9768.1562 -8327.1568 -14438.015 -524.3131 0 241400 -524.31321 -524.31321 -39158.986 -23675.495 -16834.552 -76966.911 -524.31321 0 241500 -524.31329 -524.31329 -80272.841 -43895.398 -29217.36 -167705.76 -524.31329 0 241515 -524.3133 -524.3133 -30769.859 -19533.304 -14256.871 -58519.402 -524.3133 0 Loop time of 2.95012 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 = -524.312909545 -524.313304061 -524.313304061 Force two-norm initial, final = 10.0182 66.6993 Force max component initial, final = 4.85936 46.3568 Final line search alpha, max atom move = 5.26655e-08 2.44141e-06 Iterations, force evaluations = 443 9265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3919 | 2.3919 | 2.3919 | 0.0 | 81.08 Neigh | 0.15849 | 0.15849 | 0.15849 | 0.0 | 5.37 Comm | 0.10384 | 0.10384 | 0.10384 | 0.0 | 3.52 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.0038061 | 0.0038061 | 0.0038061 | 0.0 | 0.13 Other | | 0.292 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 457 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 : 241515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241515 -524.22336 -524.22336 -30459.656 -19780.335 -14149.971 -57448.663 -524.22336 0 241600 -524.22341 -524.22341 -9002.5371 -8975.7583 -7892.7813 -10139.072 -524.22341 0 241700 -524.22346 -524.22346 -42031.165 -25214.65 -17853.332 -83025.513 -524.22346 0 241800 -524.22375 -524.22375 -12420.557 -10561.999 -8825.8378 -17873.836 -524.22375 0 241900 -524.22442 -524.22442 -3731.5023 -6102.5624 -5994.9811 903.03671 -524.22442 0 241996 -524.22459 -524.22459 1925.9981 -3268.8508 -4229.9455 13276.791 -524.22459 0 Loop time of 3.09099 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.223358453 -524.224594258 -524.224594362 Force two-norm initial, final = 66.1449 11.6752 Force max component initial, final = 45.5092 10.515 Final line search alpha, max atom move = 2.33438e-07 2.45459e-06 Iterations, force evaluations = 481 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5052 | 2.5052 | 2.5052 | 0.0 | 81.05 Neigh | 0.16918 | 0.16918 | 0.16918 | 0.0 | 5.47 Comm | 0.10886 | 0.10886 | 0.10886 | 0.0 | 3.52 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.0041623 | 0.0041623 | 0.0041623 | 0.0 | 0.13 Other | | 0.3035 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 497 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 : 241996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241996 -524.14409 -524.14409 2284.0481 -3330.6555 -4120.7088 14303.509 -524.14409 0 242000 -524.14409 -524.14409 -51325.174 -29431.263 -20580.406 -103963.85 -524.14409 0 242100 -524.14457 -524.14457 -10718.797 -17088.996 -396.03375 -14671.36 -524.14457 0 242200 -524.14473 -524.14473 -16622.863 -14721.751 -7351.9129 -27794.924 -524.14473 0 242300 -524.14555 -524.14555 -30079.939 -17666.881 -14568.069 -58004.867 -524.14555 0 242400 -524.14567 -524.14567 -4549.394 -6214.7593 -5672.3831 -1761.0394 -524.14567 0 242500 -524.14593 -524.14593 -51405.616 -29042.814 -19858.572 -105315.46 -524.14593 0 242517 -524.14594 -524.14594 -25071.9 -16100.586 -11898.183 -47216.933 -524.14594 0 Loop time of 3.03683 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 = max force evaluations Energy initial, next-to-last, final = -524.144090315 -524.145933805 -524.14593508 Force two-norm initial, final = 12.4067 41.6657 Force max component initial, final = 11.3286 37.3819 Final line search alpha, max atom move = 2.05527e-07 7.68301e-06 Iterations, force evaluations = 521 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4803 | 2.4803 | 2.4803 | 0.0 | 81.67 Neigh | 0.15037 | 0.15037 | 0.15037 | 0.0 | 4.95 Comm | 0.10546 | 0.10546 | 0.10546 | 0.0 | 3.47 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.0039928 | 0.0039928 | 0.0039928 | 0.0 | 0.13 Other | | 0.2966 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 443 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 : 242517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242517 -524.08234 -524.08234 -24697.074 -15980.476 -11797.61 -46313.135 -524.08234 0 242600 -524.08237 -524.08237 -4707.053 -6129.8664 -5764.116 -2227.1765 -524.08237 0 242700 -524.08242 -524.08242 -1022.6456 -4302.2305 -4634.5603 5868.8541 -524.08242 0 242800 -524.08246 -524.08246 -10612.918 -9006.3666 -7512.1184 -15320.268 -524.08246 0 242900 -524.08296 -524.08296 -49696.187 -28084.163 -19107.815 -101896.58 -524.08296 0 243000 -524.08328 -524.08328 -18177.748 -12462.351 -9492.2789 -32578.615 -524.08328 0 243004 -524.08328 -524.08328 -24453.623 -15548.878 -11384.853 -46427.138 -524.08328 0 Loop time of 3.04336 on 1 procs for 487 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.082342813 -524.083277088 -524.083277328 Force two-norm initial, final = 40.9812 40.9151 Force max component initial, final = 36.6688 36.7511 Final line search alpha, max atom move = 2.39684e-07 8.80867e-06 Iterations, force evaluations = 487 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4795 | 2.4795 | 2.4795 | 0.0 | 81.47 Neigh | 0.15598 | 0.15598 | 0.15598 | 0.0 | 5.13 Comm | 0.10663 | 0.10663 | 0.10663 | 0.0 | 3.50 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.0040004 | 0.0040004 | 0.0040004 | 0.0 | 0.13 Other | | 0.2971 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 472 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 : 243004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243004 -524.04032 -524.04032 -24201.301 -15508.664 -11315.942 -45779.297 -524.04032 0 243100 -524.04037 -524.04037 -12694.535 -9792.1535 -7866.848 -20424.603 -524.04037 0 243200 -524.04042 -524.04042 -4279.8032 -5637.6184 -5311.0462 -1890.7451 -524.04042 0 243300 -524.04071 -524.04071 -43046.148 -24628.737 -16860.552 -87649.154 -524.04071 0 243400 -524.04075 -524.04075 -6026.2014 -6388.0685 -5703.0453 -5987.4904 -524.04075 0 243489 -524.0408 -524.0408 -17017.136 -11773.225 -9002.9605 -30275.222 -524.0408 0 Loop time of 3.21149 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.04032068 -524.040797673 -524.040799862 Force two-norm initial, final = 40.4366 27.7854 Force max component initial, final = 36.2397 23.9636 Final line search alpha, max atom move = 1.76849e-08 4.23793e-07 Iterations, force evaluations = 485 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6102 | 2.6102 | 2.6102 | 0.0 | 81.28 Neigh | 0.16322 | 0.16322 | 0.16322 | 0.0 | 5.08 Comm | 0.11253 | 0.11253 | 0.11253 | 0.0 | 3.50 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.0043304 | 0.0043304 | 0.0043304 | 0.0 | 0.13 Other | | 0.3211 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 470 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 : 243489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243489 -524.0169 -524.0169 -16927.557 -11866.472 -8978.5547 -29937.643 -524.0169 0 243500 -524.0169 -524.0169 -12738.634 -9754.3072 -7766.2648 -20695.33 -524.0169 0 243600 -524.01699 -524.01699 -962.10475 -3913.1378 -4199.0178 5225.8413 -524.01699 0 243700 -524.01711 -524.01711 5273.554 -804.59385 -2272.3051 18897.561 -524.01711 0 243800 -524.01716 -524.01716 -25801.596 -16069.119 -11625.638 -49710.03 -524.01716 0 243900 -524.01722 -524.01722 -31978.238 -19088.773 -13458.484 -63387.456 -524.01722 0 243975 -524.01724 -524.01724 -4082.2215 -5360.5799 -5043.6825 -1842.4021 -524.01724 0 Loop time of 3.05137 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 = max force evaluations Energy initial, next-to-last, final = -524.016900165 -524.017240099 -524.017240104 Force two-norm initial, final = 27.5777 6.38986 Force max component initial, final = 23.6969 4.24302 Final line search alpha, max atom move = 2.78511e-07 1.18173e-06 Iterations, force evaluations = 486 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.49 | 2.49 | 2.49 | 0.0 | 81.60 Neigh | 0.15153 | 0.15153 | 0.15153 | 0.0 | 4.97 Comm | 0.10644 | 0.10644 | 0.10644 | 0.0 | 3.49 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.003942 | 0.003942 | 0.003942 | 0.0 | 0.13 Other | | 0.2994 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 455 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 : 243975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243975 -524.01207 -524.01207 -3930.0557 -5048.9691 -5052.7859 -1688.4119 -524.01207 0 244000 -524.0121 -524.0121 -39686.423 -22898.79 -15539.032 -80621.447 -524.0121 0 244100 -524.01214 -524.01214 8610.7032 980.55916 -1071.3559 25922.906 -524.01214 0 244200 -524.01217 -524.01217 -15396.415 -10797.134 -8309.6044 -27082.507 -524.01217 0 244217 -524.01218 -524.01218 -29659.479 -17808.808 -12609.06 -58560.57 -524.01218 0 Loop time of 1.52944 on 1 procs for 242 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -524.012066957 -524.012178139 -524.012178139 Force two-norm initial, final = 6.20989 51.7245 Force max component initial, final = 3.99923 46.3487 Final line search alpha, max atom move = 3.72305e-09 1.72559e-07 Iterations, force evaluations = 242 5062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2416 | 1.2416 | 1.2416 | 0.0 | 81.18 Neigh | 0.079917 | 0.079917 | 0.079917 | 0.0 | 5.23 Comm | 0.053892 | 0.053892 | 0.053892 | 0.0 | 3.52 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.0020082 | 0.0020082 | 0.0020082 | 0.0 | 0.13 Other | | 0.152 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 243 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244217 -524.0256 -524.0256 -29819.361 -18004.489 -12671.146 -58782.449 -524.0256 0 244300 -524.02563 -524.02563 -24875.152 -15509.635 -11227.023 -47888.799 -524.02563 0 244400 -524.02566 -524.02566 -12397.025 -9361.3234 -7449.7201 -20380.03 -524.02566 0 244500 -524.0257 -524.0257 -10505.969 -8411.774 -6866.3509 -16239.782 -524.0257 0 244600 -524.02574 -524.02574 -12446.255 -9363.12 -7427.1181 -20548.526 -524.02574 0 244693 -524.02578 -524.02578 -10058.947 -8169.8143 -6696.912 -15310.116 -524.02578 0 Loop time of 2.98034 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 = max force evaluations Energy initial, next-to-last, final = -524.025604083 -524.025777406 -524.025777406 Force two-norm initial, final = 51.9326 18.8946 Force max component initial, final = 46.5246 12.117 Final line search alpha, max atom move = 1.00743e-07 1.2207e-06 Iterations, force evaluations = 476 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4125 | 2.4125 | 2.4125 | 0.0 | 80.95 Neigh | 0.16431 | 0.16431 | 0.16431 | 0.0 | 5.51 Comm | 0.10608 | 0.10608 | 0.10608 | 0.0 | 3.56 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.0039184 | 0.0039184 | 0.0039184 | 0.0 | 0.13 Other | | 0.2934 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 502 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 : 244693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244693 -524.05786 -524.05786 -10194.619 -8141.991 -6779.6731 -15662.194 -524.05786 0 244700 -524.05787 -524.05787 -10900.496 -8543.0892 -6937.7914 -17220.608 -524.05787 0 244800 -524.05793 -524.05793 -7589.7048 -6913.4008 -5890.3869 -9965.3269 -524.05793 0 244900 -524.05796 -524.05796 -15126.268 -10598.765 -8156.2706 -26623.767 -524.05796 0 245000 -524.05803 -524.05803 -3764.4278 -4988.0494 -4702.6149 -1602.6191 -524.05803 0 245100 -524.05807 -524.05807 -28455.397 -17114.157 -12131.311 -56120.724 -524.05807 0 245171 -524.05861 -524.05861 -23612.69 -14525.334 -10419.869 -45892.867 -524.05861 0 Loop time of 3.05268 on 1 procs for 478 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.057864991 -524.05861426 -524.058614439 Force two-norm initial, final = 19.0807 40.9251 Force max component initial, final = 12.3957 36.3141 Final line search alpha, max atom move = 3.38731e-08 1.23007e-06 Iterations, force evaluations = 478 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4629 | 2.4629 | 2.4629 | 0.0 | 80.68 Neigh | 0.18329 | 0.18329 | 0.18329 | 0.0 | 6.00 Comm | 0.10418 | 0.10418 | 0.10418 | 0.0 | 3.41 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.0039248 | 0.0039248 | 0.0039248 | 0.0 | 0.13 Other | | 0.2984 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 497 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 : 245171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245171 -514.5808 -514.5808 11361778 4386103.5 4592057.4 25107172 -514.5808 0 245200 -517.18024 -517.18024 -204755.66 -77336.207 -69649.878 -467280.88 -517.18024 0 245256 -517.20742 -517.20742 -19645.712 -10531.703 9074.7375 -57480.169 -517.20742 0 Loop time of 0.471358 on 1 procs for 85 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.580799593 -517.207419092 -517.207419092 Force two-norm initial, final = 21442 68.9793 Force max component initial, final = 19867.6 45.3272 Final line search alpha, max atom move = 1.07724e-07 4.88281e-06 Iterations, force evaluations = 85 1511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35175 | 0.35175 | 0.35175 | 0.0 | 74.62 Neigh | 0.058886 | 0.058886 | 0.058886 | 0.0 | 12.49 Comm | 0.017857 | 0.017857 | 0.017857 | 0.0 | 3.79 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.12 Other | | 0.04228 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 188 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 : 245256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245256 -515.17458 -515.17458 38472.594 12231.202 32617.696 70568.885 -515.17458 0 245300 -518.35763 -518.35763 -326397.41 -63746.12 -180199.3 -735246.82 -518.35763 0 245400 -518.36028 -518.36028 -63648.705 -2444.8442 -28836.592 -159664.68 -518.36028 0 245500 -518.36418 -518.36418 -139648.23 -17.609671 -92000.59 -326926.5 -518.36418 0 245600 -520.94213 -520.94213 -216693.38 -127320.1 -35326.484 -487433.57 -520.94213 0 245700 -520.94494 -520.94494 57832.15 33956.444 24233.771 115306.23 -520.94494 0 245800 -521.03008 -521.03008 -163895.04 -85359.107 -44311.014 -362014.99 -521.03008 0 245805 -521.03054 -521.03054 -57364.248 -35632.331 -5721.2313 -130739.18 -521.03054 0 Loop time of 2.94217 on 1 procs for 549 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -515.174582305 -521.030517772 -521.030540728 Force two-norm initial, final = 63.7795 111.174 Force max component initial, final = 55.5486 103.305 Final line search alpha, max atom move = 2.24115e-08 2.31523e-06 Iterations, force evaluations = 549 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3418 | 2.3418 | 2.3418 | 0.0 | 79.59 Neigh | 0.21181 | 0.21181 | 0.21181 | 0.0 | 7.20 Comm | 0.10613 | 0.10613 | 0.10613 | 0.0 | 3.61 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.0037625 | 0.0037625 | 0.0037625 | 0.0 | 0.13 Other | | 0.2786 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 674 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 : 245805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245805 -516.84121 -516.84121 -3981.6388 -1550.6827 6105.1674 -16499.401 -516.84121 0 245900 -519.02779 -519.02779 17084.097 -531.8235 2942.147 48841.966 -519.02779 0 246000 -519.03011 -519.03011 -144606.37 -377.77609 -125624.41 -307816.93 -519.03011 0 246100 -519.03697 -519.03697 -31192.936 76.189265 -34080.214 -59574.783 -519.03697 0 246200 -519.03904 -519.03904 -6240.4981 192.94768 -13773.479 -5140.9626 -519.03904 0 246300 -524.40525 -524.40525 -149261.95 -78761.937 -33831.591 -335192.33 -524.40525 0 246375 -524.40814 -524.40814 -33982.928 -18543.956 -2950.1488 -80454.68 -524.40814 0 Loop time of 2.91055 on 1 procs for 570 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -516.841209094 -524.408097882 -524.408135901 Force two-norm initial, final = 20.1662 106.34 Force max component initial, final = 12.9111 62.6792 Final line search alpha, max atom move = 7.97854e-09 5.00088e-07 Iterations, force evaluations = 570 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3426 | 2.3426 | 2.3426 | 0.0 | 80.49 Neigh | 0.1801 | 0.1801 | 0.1801 | 0.0 | 6.19 Comm | 0.10403 | 0.10403 | 0.10403 | 0.0 | 3.57 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.00 Modify | 0.0037301 | 0.0037301 | 0.0037301 | 0.0 | 0.13 Other | | 0.28 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 576 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 : 246375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246375 -524.51242 -524.51242 46044.998 40646.257 2134.9094 95353.826 -524.51242 0 246400 -524.51247 -524.51247 -10285.537 -3634.3519 1720.3072 -28942.566 -524.51247 0 246483 -524.51248 -524.51248 -8886.4004 -2980.6982 2167.5357 -25846.039 -524.51248 0 Loop time of 0.712582 on 1 procs for 108 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.512419666 -524.512480019 -524.512480019 Force two-norm initial, final = 107.761 22.0725 Force max component initial, final = 75.2379 20.3936 Final line search alpha, max atom move = 5.98572e-08 1.2207e-06 Iterations, force evaluations = 108 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55927 | 0.55927 | 0.55927 | 0.0 | 78.48 Neigh | 0.057786 | 0.057786 | 0.057786 | 0.0 | 8.11 Comm | 0.026247 | 0.026247 | 0.026247 | 0.0 | 3.68 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.13 Other | | 0.06836 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 180 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246483 -524.60475 -524.60475 -9046.5952 -2736.6746 2061.5183 -26464.629 -524.60475 0 246500 -524.60475 -524.60475 -9297.2752 -2948.3456 2073.8212 -27017.301 -524.60475 0 246600 -524.60477 -524.60477 -5486.4103 -1366.4815 3488.1339 -18580.883 -524.60477 0 246700 -524.6048 -524.6048 7742.1573 5015.2776 7558.574 10652.62 -524.6048 0 246800 -524.60481 -524.60481 -4298.3506 -643.94979 3684.7254 -15935.827 -524.60481 0 246900 -524.60482 -524.60482 -8440.2808 -2591.3455 2348.0113 -25077.508 -524.60482 0 246951 -524.60484 -524.60484 5230.6811 3827.4476 6734.3922 5130.2036 -524.60484 0 Loop time of 2.94908 on 1 procs for 468 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.604746492 -524.604837443 -524.604837752 Force two-norm initial, final = 22.5011 16.0289 Force max component initial, final = 20.8817 8.88694 Final line search alpha, max atom move = 1.67617e-07 1.4896e-06 Iterations, force evaluations = 468 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3631 | 2.3631 | 2.3631 | 0.0 | 80.13 Neigh | 0.19179 | 0.19179 | 0.19179 | 0.0 | 6.50 Comm | 0.10641 | 0.10641 | 0.10641 | 0.0 | 3.61 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.0039115 | 0.0039115 | 0.0039115 | 0.0 | 0.13 Other | | 0.2838 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 614 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 : 246951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246951 -524.6918 -524.6918 5030.3051 4072.2991 6621.5378 4397.0785 -524.6918 0 247000 -524.69182 -524.69182 -7796.9524 -2116.793 2654.9882 -23929.053 -524.69182 0 247100 -524.69187 -524.69187 -9037.808 -2822.4862 2348.1277 -26639.065 -524.69187 0 247200 -524.69194 -524.69194 7268.7301 4752.376 7627.6255 9426.1889 -524.69194 0 247300 -524.69197 -524.69197 -6279.3294 -843.20626 2494.8988 -20489.681 -524.69197 0 247400 -524.69198 -524.69198 -8803.8186 -2577.3225 2221.3375 -26055.471 -524.69198 0 247420 -524.69198 -524.69198 -7161.4365 -1822.9435 2764.6686 -22426.035 -524.69198 0 Loop time of 2.92766 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 = max force evaluations Energy initial, next-to-last, final = -524.691801627 -524.691983218 -524.691983218 Force two-norm initial, final = 15.9065 20.2699 Force max component initial, final = 8.88694 17.6959 Final line search alpha, max atom move = 6.89821e-08 1.2207e-06 Iterations, force evaluations = 469 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.304 | 2.304 | 2.304 | 0.0 | 78.70 Neigh | 0.2335 | 0.2335 | 0.2335 | 0.0 | 7.98 Comm | 0.10776 | 0.10776 | 0.10776 | 0.0 | 3.68 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.0037887 | 0.0037887 | 0.0037887 | 0.0 | 0.13 Other | | 0.2786 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 760 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 : 247420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247420 -524.764 -524.764 -7702.1572 -1689.3005 2015.5879 -23432.759 -524.764 0 247500 -524.76402 -524.76402 5813.2287 4363.0354 6664.622 6412.0287 -524.76402 0 247600 -524.76403 -524.76403 -4423.1846 -461.44541 3397.8651 -16205.973 -524.76403 0 247631 -524.76403 -524.76403 -4400.6608 -450.85948 3405.0948 -16156.218 -524.76403 0 Loop time of 1.33879 on 1 procs for 211 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.763995317 -524.764025466 -524.764025466 Force two-norm initial, final = 20.9132 16.9972 Force max component initial, final = 18.4902 12.7486 Final line search alpha, max atom move = 9.57519e-08 1.2207e-06 Iterations, force evaluations = 211 4490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0477 | 1.0477 | 1.0477 | 0.0 | 78.26 Neigh | 0.11223 | 0.11223 | 0.11223 | 0.0 | 8.38 Comm | 0.049503 | 0.049503 | 0.049503 | 0.0 | 3.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.0016651 | 0.0016651 | 0.0016651 | 0.0 | 0.12 Other | | 0.1276 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 362 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 : 247631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247631 -525.70991 -525.70991 13313865 5148166.4 16973867 17819561 -525.70991 0 247700 -528.88248 -528.88248 -1868593.4 -641409.55 -1134384.7 -3829985.9 -528.88248 0 247800 -528.90806 -528.90806 -19535.206 12331.435 -97367.939 26430.887 -528.90806 0 247900 -528.90833 -528.90833 -31037.145 -25157.084 25468.379 -93422.73 -528.90833 0 248000 -528.9088 -528.9088 -33668.799 -15768.302 -16393.149 -68844.947 -528.9088 0 248100 -528.90894 -528.90894 -39703.806 -32464.57 32384.819 -119031.67 -528.90894 0 248152 -528.90902 -528.90902 141666.36 280660.15 -729934.91 874273.84 -528.90902 0 Loop time of 2.88376 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.709913778 -528.909012808 -528.909022842 Force two-norm initial, final = 20194.3 939.786 Force max component initial, final = 14061.1 689.989 Final line search alpha, max atom move = 6.27598e-08 4.33036e-05 Iterations, force evaluations = 521 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2914 | 2.2914 | 2.2914 | 0.0 | 79.46 Neigh | 0.19906 | 0.19906 | 0.19906 | 0.0 | 6.90 Comm | 0.11249 | 0.11249 | 0.11249 | 0.0 | 3.90 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.00 Modify | 0.0036473 | 0.0036473 | 0.0036473 | 0.0 | 0.13 Other | | 0.2771 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 648 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 : 248152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248152 -519.74526 -519.74526 9490923.9 7213383.2 653382.68 20606006 -519.74526 0 248200 -522.96237 -522.96237 -33400.548 2835.999 -21743.112 -81294.532 -522.96237 0 248300 -522.96249 -522.96249 -2876.8786 -589.18725 5654.0805 -13695.529 -522.96249 0 248400 -522.96254 -522.96254 -3441.4975 -1152.8811 5746.3168 -14917.928 -522.96254 0 248489 -522.96254 -522.96254 -3107.4416 -957.28321 5815.6589 -14180.7 -522.96254 0 Loop time of 2.00373 on 1 procs for 337 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -519.74525996 -522.962540853 -522.962540853 Force two-norm initial, final = 18064.4 14.0007 Force max component initial, final = 16263.9 11.1976 Final line search alpha, max atom move = 1.09015e-07 1.2207e-06 Iterations, force evaluations = 337 6852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5636 | 1.5636 | 1.5636 | 0.0 | 78.04 Neigh | 0.17211 | 0.17211 | 0.17211 | 0.0 | 8.59 Comm | 0.074761 | 0.074761 | 0.074761 | 0.0 | 3.73 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.0025635 | 0.0025635 | 0.0025635 | 0.0 | 0.13 Other | | 0.1906 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 562 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 : 248489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248489 -523.66939 -523.66939 -2919262.1 -1181769.1 -1159320.5 -6416696.6 -523.66939 0 248500 -523.82758 -523.82758 -83399.421 -92454.503 30297.179 -188040.94 -523.82758 0 248600 -523.82974 -523.82974 26653.69 14116.914 14309.968 51534.189 -523.82974 0 248618 -523.82974 -523.82974 -4669.166 -3394.21 6931.3716 -17544.66 -523.82974 0 Loop time of 0.735227 on 1 procs for 129 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.669392519 -523.829743193 -523.829743193 Force two-norm initial, final = 5512.69 16.7656 Force max component initial, final = 5069 13.8597 Final line search alpha, max atom move = 8.80754e-08 1.2207e-06 Iterations, force evaluations = 129 2500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57223 | 0.57223 | 0.57223 | 0.0 | 77.83 Neigh | 0.065492 | 0.065492 | 0.065492 | 0.0 | 8.91 Comm | 0.027288 | 0.027288 | 0.027288 | 0.0 | 3.71 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.13 Other | | 0.06926 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 214 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248618 -522.91139 -522.91139 -6942.0079 -4423.5449 6080.2277 -22482.706 -522.91139 0 248700 -522.91203 -522.91203 1469.0014 5360.2061 2727.2217 -3680.4236 -522.91203 0 248800 -522.91206 -522.91206 -4129.9315 -1381.501 4983.3308 -15991.624 -522.91206 0 248845 -522.91206 -522.91206 -5451.6513 -2395.1144 4943.1466 -18902.986 -522.91206 0 Loop time of 1.44595 on 1 procs for 227 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.911391611 -522.912062737 -522.912062737 Force two-norm initial, final = 19.865 17.3943 Force max component initial, final = 17.7603 14.9338 Final line search alpha, max atom move = 8.17408e-08 1.2207e-06 Iterations, force evaluations = 227 4682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1285 | 1.1285 | 1.1285 | 0.0 | 78.04 Neigh | 0.12217 | 0.12217 | 0.12217 | 0.0 | 8.45 Comm | 0.053928 | 0.053928 | 0.053928 | 0.0 | 3.73 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.0019364 | 0.0019364 | 0.0019364 | 0.0 | 0.13 Other | | 0.1394 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 389 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 : 248845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248845 -522.84373 -522.84373 -9005.4132 -3857.4659 3510.7626 -26669.536 -522.84373 0 248900 -522.84377 -522.84377 -5020.0315 -3548.1567 6325.6824 -17837.62 -522.84377 0 249000 -522.84382 -522.84382 13805.884 8727.236 8969.405 23721.011 -522.84382 0 249073 -522.84386 -522.84386 -6139.9847 -2954.378 4817.1607 -20282.737 -522.84386 0 Loop time of 1.37588 on 1 procs for 228 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.84373158 -522.843855434 -522.843855434 Force two-norm initial, final = 22.7877 17.5385 Force max component initial, final = 21.0694 16.024 Final line search alpha, max atom move = 7.61798e-08 1.2207e-06 Iterations, force evaluations = 228 4663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0799 | 1.0799 | 1.0799 | 0.0 | 78.49 Neigh | 0.11217 | 0.11217 | 0.11217 | 0.0 | 8.15 Comm | 0.050848 | 0.050848 | 0.050848 | 0.0 | 3.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.0017767 | 0.0017767 | 0.0017767 | 0.0 | 0.13 Other | | 0.1312 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 367 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 : 249073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249073 -523.20532 -523.20532 4743595.1 5308665.1 6187239.7 2734880.5 -523.20532 0 249100 -523.79718 -523.79718 -16097.859 27067.333 -29005.013 -46355.897 -523.79718 0 249200 -523.79744 -523.79744 18329.653 8903.4741 6117.724 39967.761 -523.79744 0 249300 -523.79755 -523.79755 10295.735 857.90561 -678.46262 30707.763 -523.79755 0 249367 -523.79758 -523.79758 -15028.324 -11126.9 -1653.3668 -32304.706 -523.79758 0 Loop time of 1.73205 on 1 procs for 294 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 = -523.20531987 -523.797579512 -523.797579512 Force two-norm initial, final = 6946.02 27.8121 Force max component initial, final = 4888.1 25.5268 Final line search alpha, max atom move = 6.19182e-08 1.58057e-06 Iterations, force evaluations = 294 5953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3809 | 1.3809 | 1.3809 | 0.0 | 79.73 Neigh | 0.11784 | 0.11784 | 0.11784 | 0.0 | 6.80 Comm | 0.063361 | 0.063361 | 0.063361 | 0.0 | 3.66 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.0023193 | 0.0023193 | 0.0023193 | 0.0 | 0.13 Other | | 0.1675 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 390 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 : 249367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249367 -522.637 -522.637 -10397.304 -6501.0361 3953.3597 -28644.235 -522.637 0 249400 -522.6372 -522.6372 2767.2714 3727.0762 4105.2267 469.51139 -522.6372 0 249500 -522.6405 -522.6405 -8128.5732 -6918.2554 4532.6145 -22000.079 -522.6405 0 249600 -522.64051 -522.64051 -529.56166 -1396.3683 5048.6605 -5240.9772 -522.64051 0 249700 -522.6406 -522.6406 1739.7638 266.58076 5151.4098 -198.6991 -522.6406 0 249773 -522.64061 -522.64061 -8437.9812 -5593.2304 2932.7097 -22653.423 -522.64061 0 Loop time of 2.62425 on 1 procs for 406 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.636996401 -522.640607818 -522.640607818 Force two-norm initial, final = 24.2767 19.6664 Force max component initial, final = 22.6336 17.9096 Final line search alpha, max atom move = 6.81593e-08 1.2207e-06 Iterations, force evaluations = 406 8196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0467 | 2.0467 | 2.0467 | 0.0 | 77.99 Neigh | 0.21245 | 0.21245 | 0.21245 | 0.0 | 8.10 Comm | 0.10391 | 0.10391 | 0.10391 | 0.0 | 3.96 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.0034981 | 0.0034981 | 0.0034981 | 0.0 | 0.13 Other | | 0.2576 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 628 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 : 249773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249773 -522.51629 -522.51629 -7993.8785 -5699.4093 3116.5312 -21398.757 -522.51629 0 249800 -522.5163 -522.5163 -6241.8123 -4593.7855 3401.2215 -17532.873 -522.5163 0 249900 -522.51632 -522.51632 -9316.9961 -6140.2247 2501.4529 -24312.216 -522.51632 0 249948 -522.51632 -522.51632 -8898.0659 -5932.2152 2624.1229 -23386.105 -522.51632 0 Loop time of 1.21743 on 1 procs for 175 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.516293155 -522.516321168 -522.516321168 Force two-norm initial, final = 18.8077 20.1209 Force max component initial, final = 16.9164 18.4876 Final line search alpha, max atom move = 6.60283e-08 1.2207e-06 Iterations, force evaluations = 175 3642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94962 | 0.94962 | 0.94962 | 0.0 | 78.00 Neigh | 0.10382 | 0.10382 | 0.10382 | 0.0 | 8.53 Comm | 0.044653 | 0.044653 | 0.044653 | 0.0 | 3.67 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.0015466 | 0.0015466 | 0.0015466 | 0.0 | 0.13 Other | | 0.1178 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 303 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 : 249948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249948 -522.45413 -522.45413 -8656.5975 -5868.4368 2503.2704 -22604.626 -522.45413 0 250000 -522.45422 -522.45422 -7025.9883 -5137.7955 3031.9402 -18972.11 -522.45422 0 250100 -522.45424 -522.45424 -8902.7977 -6095.8428 2494.8589 -23107.409 -522.45424 0 250166 -522.45425 -522.45425 -8921.4187 -6109.7992 2491.6926 -23146.149 -522.45425 0 Loop time of 1.56134 on 1 procs for 218 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 = -522.454134125 -522.4542491 -522.4542491 Force two-norm initial, final = 19.5366 20.1878 Force max component initial, final = 17.8698 18.2981 Final line search alpha, max atom move = 6.67119e-08 1.2207e-06 Iterations, force evaluations = 218 4723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2129 | 1.2129 | 1.2129 | 0.0 | 77.68 Neigh | 0.13466 | 0.13466 | 0.13466 | 0.0 | 8.62 Comm | 0.058015 | 0.058015 | 0.058015 | 0.0 | 3.72 Output | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.00 Modify | 0.0020988 | 0.0020988 | 0.0020988 | 0.0 | 0.13 Other | | 0.1537 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 389 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 : 250166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250166 -522.31618 -522.31618 -8629.2756 -6471.7593 2551.1048 -21967.172 -522.31618 0 250200 -522.31618 -522.31618 -8985.5524 -6587.231 2383.4722 -22752.898 -522.31618 0 250300 -522.31619 -522.31619 -9236.8485 -6639.8618 2233.8895 -23304.573 -522.31619 0 250400 -522.31621 -522.31621 -3179.9869 -3076.1428 3473.1842 -9937.002 -522.31621 0 250500 -522.31621 -522.31621 -2081.2241 -2432.5539 3701.5947 -7512.7132 -522.31621 0 250519 -522.31621 -522.31621 -2081.1047 -2432.4839 3701.6195 -7512.4496 -522.31621 0 Loop time of 2.35853 on 1 procs for 353 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.316177426 -522.316205736 -522.316205736 Force two-norm initial, final = 19.4369 13.7204 Force max component initial, final = 17.3661 8.40044 Final line search alpha, max atom move = 2.05542e-07 1.72664e-06 Iterations, force evaluations = 353 7385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8319 | 1.8319 | 1.8319 | 0.0 | 77.67 Neigh | 0.20613 | 0.20613 | 0.20613 | 0.0 | 8.74 Comm | 0.088006 | 0.088006 | 0.088006 | 0.0 | 3.73 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.00 Modify | 0.0030773 | 0.0030773 | 0.0030773 | 0.0 | 0.13 Other | | 0.2294 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 616 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 : 250519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250519 -522.17983 -522.17983 -1861.0292 -2820.691 3662.8459 -6425.2425 -522.17983 0 250548 -522.17983 -522.17983 -6617.8728 -5529.0113 2595.891 -16920.498 -522.17983 0 Loop time of 0.210012 on 1 procs for 29 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 = -522.179830175 -522.179833884 -522.179833884 Force two-norm initial, final = 13.4358 18.3471 Force max component initial, final = 8.40044 13.3765 Final line search alpha, max atom move = 9.12574e-08 1.2207e-06 Iterations, force evaluations = 29 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16244 | 0.16244 | 0.16244 | 0.0 | 77.35 Neigh | 0.018577 | 0.018577 | 0.018577 | 0.0 | 8.85 Comm | 0.0079622 | 0.0079622 | 0.0079622 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.14 Other | | 0.02074 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 56 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 : 250548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250548 -522.05531 -522.05531 -6420.9983 -5801.5063 2487.9996 -15949.488 -522.05531 0 250600 -522.05532 -522.05532 -5072.8542 -4898.7284 2655.1402 -12974.974 -522.05532 0 250700 -522.05533 -522.05533 -7764.4545 -6392.5223 2010.9496 -18911.791 -522.05533 0 250750 -522.05534 -522.05534 -21336.942 -14333.109 -821.32627 -48856.389 -522.05534 0 Loop time of 1.39838 on 1 procs for 202 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 = -522.055311709 -522.055338766 -522.055338766 Force two-norm initial, final = 17.8614 42.6454 Force max component initial, final = 12.6088 38.6234 Final line search alpha, max atom move = 2.06893e-09 7.99089e-08 Iterations, force evaluations = 202 4356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0977 | 1.0977 | 1.0977 | 0.0 | 78.49 Neigh | 0.10611 | 0.10611 | 0.10611 | 0.0 | 7.59 Comm | 0.051972 | 0.051972 | 0.051972 | 0.0 | 3.72 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.0018163 | 0.0018163 | 0.0018163 | 0.0 | 0.13 Other | | 0.1408 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 308 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 : 250750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250750 -521.95203 -521.95203 -21117.353 -14391.085 -940.56499 -48020.41 -521.95203 0 250800 -521.95203 -521.95203 -10271.831 -8026.6597 1301.648 -24090.481 -521.95203 0 250823 -521.95203 -521.95203 -10406.037 -8100.5572 1268.6262 -24386.18 -521.95203 0 Loop time of 0.521647 on 1 procs for 73 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.952025765 -521.952034257 -521.952034257 Force two-norm initial, final = 42.0715 21.6118 Force max component initial, final = 37.9625 19.2785 Final line search alpha, max atom move = 6.33194e-08 1.2207e-06 Iterations, force evaluations = 73 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40435 | 0.40435 | 0.40435 | 0.0 | 77.51 Neigh | 0.045378 | 0.045378 | 0.045378 | 0.0 | 8.70 Comm | 0.019629 | 0.019629 | 0.019629 | 0.0 | 3.76 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.13 Other | | 0.05157 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 130 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 : 250823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250823 -521.87703 -521.87703 -10188.176 -7999.8716 1169.9649 -23734.62 -521.87703 0 250874 -521.87707 -521.87707 -9806.1648 -7792.8781 1259.5792 -22885.196 -521.87707 0 Loop time of 0.349244 on 1 procs for 51 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.877029008 -521.87707391 -521.87707391 Force two-norm initial, final = 21.1437 21.1742 Force max component initial, final = 18.7634 18.0919 Final line search alpha, max atom move = 6.74722e-08 1.2207e-06 Iterations, force evaluations = 51 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27586 | 0.27586 | 0.27586 | 0.0 | 78.99 Neigh | 0.025542 | 0.025542 | 0.025542 | 0.0 | 7.31 Comm | 0.01278 | 0.01278 | 0.01278 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.13 Other | | 0.0346 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 72 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 : 250874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250874 -521.83223 -521.83223 -9717.8935 -7824.4529 1188.0622 -22517.29 -521.83223 0 250900 -521.83224 -521.83224 -9158.7866 -7499.8231 1306.7248 -21283.261 -521.83224 0 251000 -521.83226 -521.83226 -8906.9984 -7358.9409 1362.4142 -20724.469 -521.83226 0 251100 -521.83229 -521.83229 -7604.1196 -6597.729 1631.2577 -17845.888 -521.83229 0 251200 -521.8323 -521.8323 -9758.3572 -7860.0022 1182.7473 -22597.817 -521.8323 0 251214 -521.8323 -521.8323 -10380.737 -8224.5956 1053.2789 -23970.893 -521.8323 0 Loop time of 2.43947 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 = -521.832232706 -521.832303381 -521.832303381 Force two-norm initial, final = 20.9424 21.6433 Force max component initial, final = 17.8011 18.9503 Final line search alpha, max atom move = 6.44161e-08 1.2207e-06 Iterations, force evaluations = 340 7256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9033 | 1.9033 | 1.9033 | 0.0 | 78.02 Neigh | 0.19651 | 0.19651 | 0.19651 | 0.0 | 8.06 Comm | 0.090602 | 0.090602 | 0.090602 | 0.0 | 3.71 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.00 Modify | 0.0033934 | 0.0033934 | 0.0033934 | 0.0 | 0.14 Other | | 0.2456 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 559 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251214 -500.77197 -500.77197 -14154665 -54278677 4274389 7540294.3 -500.77197 0 251300 -518.64965 -518.64965 259509.96 125665 48296.766 604568.1 -518.64965 0 251400 -524.27921 -524.27921 618192.65 168532.49 252068.9 1433976.6 -524.27921 0 251500 -526.37183 -526.37183 189480.39 1075091.3 -210788.13 -295862.04 -526.37183 0 251553 -526.38626 -526.38626 -117610.2 -189326.27 34948.952 -198453.28 -526.38626 0 Loop time of 1.81121 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 = -500.771974417 -526.386258526 -526.386258526 Force two-norm initial, final = 44413.9 321.764 Force max component initial, final = 42910.3 157.025 Final line search alpha, max atom move = 3.10957e-08 4.88281e-06 Iterations, force evaluations = 339 5830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4334 | 1.4334 | 1.4334 | 0.0 | 79.14 Neigh | 0.13175 | 0.13175 | 0.13175 | 0.0 | 7.27 Comm | 0.066639 | 0.066639 | 0.066639 | 0.0 | 3.68 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.0024669 | 0.0024669 | 0.0024669 | 0.0 | 0.14 Other | | 0.1769 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 396 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 : 251553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251553 -523.65651 -523.65651 -13903064 -4228384 -7024440.7 -30456369 -523.65651 0 251600 -524.7921 -524.7921 -56862.785 -22988.038 -23726.439 -123873.88 -524.7921 0 251603 -524.7921 -524.7921 -56860.651 -22987.084 -23725.696 -123869.17 -524.7921 0 Loop time of 0.279294 on 1 procs for 50 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.656512065 -524.792096779 -524.792096779 Force two-norm initial, final = 26231.1 105.811 Force max component initial, final = 24099.7 98.0143 Final line search alpha, max atom move = 2.49087e-08 2.44141e-06 Iterations, force evaluations = 50 937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22042 | 0.22042 | 0.22042 | 0.0 | 78.92 Neigh | 0.022552 | 0.022552 | 0.022552 | 0.0 | 8.07 Comm | 0.010078 | 0.010078 | 0.010078 | 0.0 | 3.61 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.01 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.12 Other | | 0.02589 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 71 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 : 251603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251603 -523.78143 -523.78143 -67599.531 -25958.757 -29090.667 -147749.17 -523.78143 0 251700 -523.78155 -523.78155 -7629.407 -28798.274 20763.843 -14853.79 -523.78155 0 251800 -523.78166 -523.78166 44085.878 38568.9 -4741.3488 98430.084 -523.78166 0 251850 -523.78174 -523.78174 -10572.178 -9780.5561 -197.95094 -21738.027 -523.78174 0 Loop time of 1.50436 on 1 procs for 247 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.781433555 -523.78173537 -523.78173537 Force two-norm initial, final = 124.4 21.5119 Force max component initial, final = 116.907 17.2002 Final line search alpha, max atom move = 7.09702e-08 1.2207e-06 Iterations, force evaluations = 247 5009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1799 | 1.1799 | 1.1799 | 0.0 | 78.43 Neigh | 0.12981 | 0.12981 | 0.12981 | 0.0 | 8.63 Comm | 0.054486 | 0.054486 | 0.054486 | 0.0 | 3.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.0018172 | 0.0018172 | 0.0018172 | 0.0 | 0.12 Other | | 0.1383 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 410 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 : 251850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251850 -523.84909 -523.84909 -10782.71 -9829.6932 -153.95991 -22364.477 -523.84909 0 251900 -523.84915 -523.84915 -11588.295 -12255.4 1595.4715 -24104.956 -523.84915 0 251919 -523.84915 -523.84915 -11899.218 -14091.323 3152.9266 -24759.257 -523.84915 0 Loop time of 0.424592 on 1 procs for 69 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.849091875 -523.849150927 -523.849150927 Force two-norm initial, final = 21.9086 23.6006 Force max component initial, final = 17.6959 19.5908 Final line search alpha, max atom move = 6.23101e-08 1.2207e-06 Iterations, force evaluations = 69 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33119 | 0.33119 | 0.33119 | 0.0 | 78.00 Neigh | 0.037282 | 0.037282 | 0.037282 | 0.0 | 8.78 Comm | 0.015498 | 0.015498 | 0.015498 | 0.0 | 3.65 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.14 Other | | 0.03999 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 115 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251919 -523.94567 -523.94567 -12115.985 -14035.432 3222.412 -25534.934 -523.94567 0 252000 -523.94578 -523.94578 -48069.795 -11982.343 -27006.949 -105220.09 -523.94578 0 252021 -523.94579 -523.94579 -11436.116 -12169.423 1927.7685 -24066.694 -523.94579 0 Loop time of 0.620789 on 1 procs for 102 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.945674002 -523.945788329 -523.945788329 Force two-norm initial, final = 24.0824 22.8058 Force max component initial, final = 20.2045 19.0428 Final line search alpha, max atom move = 6.41032e-08 1.2207e-06 Iterations, force evaluations = 102 2063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48557 | 0.48557 | 0.48557 | 0.0 | 78.22 Neigh | 0.054575 | 0.054575 | 0.054575 | 0.0 | 8.79 Comm | 0.02258 | 0.02258 | 0.02258 | 0.0 | 3.64 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.13 Other | | 0.05725 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 171 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252021 -524.04552 -524.04552 -32617.359 -28050.395 1384.725 -71186.408 -524.04552 0 252100 -524.95064 -524.95064 -8136.7543 1474.4554 -8405.8449 -17478.873 -524.95064 0 252200 -524.95098 -524.95098 -191073.77 -72132.134 -79712.004 -421377.18 -524.95098 0 252300 -524.9512 -524.9512 -34728.736 -18218.476 -9925.8837 -76041.848 -524.9512 0 252400 -526.00761 -526.00761 -41265.618 -2710.5049 -30524.001 -90562.349 -526.00761 0 252500 -526.00768 -526.00768 -28764.357 -19932.209 -3776.0916 -62584.77 -526.00768 0 252527 -526.0077 -526.0077 -2078.8696 -7839.5883 5283.3095 -3680.33 -526.0077 0 Loop time of 3.0217 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 = max force evaluations Energy initial, next-to-last, final = -524.045515015 -526.00770185 -526.007702057 Force two-norm initial, final = 62.231 9.4319 Force max component initial, final = 56.3263 6.20956 Final line search alpha, max atom move = 2.65069e-08 1.64596e-07 Iterations, force evaluations = 506 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3776 | 2.3776 | 2.3776 | 0.0 | 78.68 Neigh | 0.25127 | 0.25127 | 0.25127 | 0.0 | 8.32 Comm | 0.10858 | 0.10858 | 0.10858 | 0.0 | 3.59 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.0037205 | 0.0037205 | 0.0037205 | 0.0 | 0.12 Other | | 0.2805 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 788 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 : 252527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252527 -524.21556 -524.21556 -7747.2028 -11584.281 5380.8845 -17038.212 -524.21556 0 252600 -524.21564 -524.21564 -1032.4764 -8330.1111 7454.9568 -2222.2748 -524.21564 0 252700 -524.21569 -524.21569 -11676.737 -13566.599 4243.1153 -25706.728 -524.21569 0 252800 -524.21652 -524.21652 -9591.1203 -17010.335 9270.9615 -21033.987 -524.21652 0 252900 -524.21668 -524.21668 -38853.43 -28555.722 -2365.0289 -85639.539 -524.21668 0 253000 -524.21671 -524.21671 423.20858 3176.8055 -2737.6405 830.46083 -524.21671 0 253019 -524.21671 -524.21671 -8601.2001 -17389.287 10421.967 -18836.28 -524.21671 0 Loop time of 3.15659 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 = max force evaluations Energy initial, next-to-last, final = -524.215562489 -524.216711682 -524.216711682 Force two-norm initial, final = 17.301 22.3046 Force max component initial, final = 13.4831 14.906 Final line search alpha, max atom move = 8.18935e-08 1.2207e-06 Iterations, force evaluations = 492 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4796 | 2.4796 | 2.4796 | 0.0 | 78.55 Neigh | 0.26246 | 0.26246 | 0.26246 | 0.0 | 8.31 Comm | 0.11328 | 0.11328 | 0.11328 | 0.0 | 3.59 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.0039985 | 0.0039985 | 0.0039985 | 0.0 | 0.13 Other | | 0.2972 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 774 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 : 253019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253019 -524.35414 -524.35414 -8786.5088 -16944.453 10357.586 -19772.659 -524.35414 0 253100 -524.35415 -524.35415 -11013.775 -14111.778 5816.3685 -24745.916 -524.35415 0 253200 -524.3542 -524.3542 -53708.964 -43630.456 1320.0381 -118816.47 -524.3542 0 253300 -524.35595 -524.35595 -10489.132 -10085.843 2224.808 -23606.36 -524.35595 0 253400 -524.35851 -524.35851 -45359.496 4146.0026 -39288.532 -100935.96 -524.35851 0 253500 -524.35857 -524.35857 -9932.4885 -16114.216 8549.4138 -22232.663 -524.35857 0 253512 -524.35857 -524.35857 -8481.3039 -17175.165 10736.671 -19005.417 -524.35857 0 Loop time of 3.2149 on 1 procs for 493 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.35413588 -524.358570162 -524.358570185 Force two-norm initial, final = 22.5687 22.4845 Force max component initial, final = 15.647 15.0401 Final line search alpha, max atom move = 7.57235e-08 1.13889e-06 Iterations, force evaluations = 493 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.54 | 2.54 | 2.54 | 0.0 | 79.01 Neigh | 0.25017 | 0.25017 | 0.25017 | 0.0 | 7.78 Comm | 0.11547 | 0.11547 | 0.11547 | 0.0 | 3.59 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.0040889 | 0.0040889 | 0.0040889 | 0.0 | 0.13 Other | | 0.3051 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 754 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 : 253512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253512 -524.49226 -524.49226 -8815.3747 -16938.358 10623.983 -20131.749 -524.49226 0 253524 -524.49226 -524.49226 -7889.0936 -16464.779 10885.739 -18088.241 -524.49226 0 Loop time of 0.079278 on 1 procs for 12 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.492261397 -524.492261431 -524.492261431 Force two-norm initial, final = 22.9428 21.6477 Force max component initial, final = 15.9314 14.3142 Final line search alpha, max atom move = 8.52784e-08 1.22069e-06 Iterations, force evaluations = 12 251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06124 | 0.06124 | 0.06124 | 0.0 | 77.25 Neigh | 0.007859 | 0.007859 | 0.007859 | 0.0 | 9.91 Comm | 0.0028934 | 0.0028934 | 0.0028934 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.12 Other | | 0.007192 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 24 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 : 253524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253524 -524.61783 -524.61783 -8424.7506 -16477.386 10733.439 -19530.305 -524.61783 0 253600 -524.61785 -524.61785 -21748.842 -6663.658 -9422.652 -49160.216 -524.61785 0 253696 -524.61789 -524.61789 -8438.9301 -15916.767 10166.672 -19566.695 -524.61789 0 Loop time of 1.08447 on 1 procs for 172 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 = -524.617826807 -524.617890183 -524.617890183 Force two-norm initial, final = 22.3796 21.8785 Force max component initial, final = 15.4554 15.4842 Final line search alpha, max atom move = 7.8835e-08 1.2207e-06 Iterations, force evaluations = 172 3515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85505 | 0.85505 | 0.85505 | 0.0 | 78.85 Neigh | 0.090002 | 0.090002 | 0.090002 | 0.0 | 8.30 Comm | 0.038358 | 0.038358 | 0.038358 | 0.0 | 3.54 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.0012991 | 0.0012991 | 0.0012991 | 0.0 | 0.12 Other | | 0.09973 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 282 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 : 253696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253696 -524.72909 -524.72909 -9012.5699 -15999.813 10067.365 -21105.262 -524.72909 0 253700 -524.72909 -524.72909 -8125.7913 -15550.86 10322.325 -19148.838 -524.72909 0 253800 -524.72913 -524.72913 -10422.539 -13548.424 6539.646 -24258.838 -524.72913 0 253891 -524.72916 -524.72916 -10793.393 -10197.003 2941.7926 -25124.967 -524.72916 0 Loop time of 1.20869 on 1 procs for 195 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.729088888 -524.729164031 -524.729164031 Force two-norm initial, final = 22.7709 22.3096 Force max component initial, final = 16.7018 19.8828 Final line search alpha, max atom move = 6.13949e-08 1.2207e-06 Iterations, force evaluations = 195 3983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95006 | 0.95006 | 0.95006 | 0.0 | 78.60 Neigh | 0.10338 | 0.10338 | 0.10338 | 0.0 | 8.55 Comm | 0.043236 | 0.043236 | 0.043236 | 0.0 | 3.58 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.0015092 | 0.0015092 | 0.0015092 | 0.0 | 0.12 Other | | 0.1105 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 325 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 : 253891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253891 -521.0335 -521.0335 -39218787 -29043508 -1145552.7 -87467300 -521.0335 0 253900 -527.68565 -527.68565 -6757942.9 -3366371.5 -1968647.5 -14938810 -527.68565 0 254000 -527.79338 -527.79338 -10696.248 -5400.0047 -2292.6775 -24396.062 -527.79338 0 254100 -527.79341 -527.79341 -83.089602 -2868.9905 3674.6476 -1054.9259 -527.79341 0 254200 -527.79348 -527.79348 -13747.33 -6042.9132 -3914.2396 -31284.836 -527.79348 0 254300 -527.79352 -527.79352 -9117.5933 893.56169 -7229.32 -21017.022 -527.79352 0 254394 -527.79356 -527.79356 -8680.4973 1275.7562 -7268.1195 -20049.128 -527.79356 0 Loop time of 3.062 on 1 procs for 503 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.033498437 -527.793557534 -527.793557534 Force two-norm initial, final = 74984.4 21.1129 Force max component initial, final = 69217.8 15.8661 Final line search alpha, max atom move = 7.69375e-08 1.2207e-06 Iterations, force evaluations = 503 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4432 | 2.4432 | 2.4432 | 0.0 | 79.79 Neigh | 0.22071 | 0.22071 | 0.22071 | 0.0 | 7.21 Comm | 0.10794 | 0.10794 | 0.10794 | 0.0 | 3.53 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.00 Modify | 0.0036798 | 0.0036798 | 0.0036798 | 0.0 | 0.12 Other | | 0.2864 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 680 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 : 254394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254394 -513.25242 -513.25242 1018733 160169.06 2337250.5 558779.55 -513.25242 0 254400 -522.95537 -522.95537 32661095 14538021 11496495 71948768 -522.95537 0 254500 -524.93377 -524.93377 -35935.878 -43710.123 -5754.3999 -58343.111 -524.93377 0 254600 -524.93409 -524.93409 -7938.9047 -9900.5206 -17131.399 3215.2051 -524.93409 0 254678 -524.93477 -524.93477 -46271.048 -30506.936 -26924.737 -81381.471 -524.93477 0 Loop time of 1.62423 on 1 procs for 284 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.252416535 -524.934769809 -524.934769809 Force two-norm initial, final = 3873.46 91.8179 Force max component initial, final = 1849.54 64.8251 Final line search alpha, max atom move = 3.76614e-08 2.44141e-06 Iterations, force evaluations = 284 5345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2829 | 1.2829 | 1.2829 | 0.0 | 78.98 Neigh | 0.12925 | 0.12925 | 0.12925 | 0.0 | 7.96 Comm | 0.058358 | 0.058358 | 0.058358 | 0.0 | 3.59 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.0020621 | 0.0020621 | 0.0020621 | 0.0 | 0.13 Other | | 0.1516 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 399 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 : 254678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254678 -518.21674 -518.21674 -8602976.2 -1172832.4 -19550944 -5085152.6 -518.21674 0 254700 -525.86624 -525.86624 -4538946.7 -1314448.4 -4638903 -7663488.7 -525.86624 0 254800 -526.09569 -526.09569 -490704.36 -210607.16 -365382.22 -896123.69 -526.09569 0 254900 -526.09842 -526.09842 -55642.682 -25618.97 -27057.323 -114251.75 -526.09842 0 255000 -526.09878 -526.09878 -2183.0397 -1830.726 -2634.4745 -2083.9187 -526.09878 0 255016 -526.09882 -526.09882 -15417.528 -5927.0211 -14542.951 -25782.612 -526.09882 0 Loop time of 1.82659 on 1 procs for 338 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -518.216743663 -526.098817673 -526.098817673 Force two-norm initial, final = 16518.8 25.351 Force max component initial, final = 15564.7 20.5094 Final line search alpha, max atom move = 5.95191e-08 1.2207e-06 Iterations, force evaluations = 338 6179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4798 | 1.4798 | 1.4798 | 0.0 | 81.01 Neigh | 0.10717 | 0.10717 | 0.10717 | 0.0 | 5.87 Comm | 0.064796 | 0.064796 | 0.064796 | 0.0 | 3.55 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.0023928 | 0.0023928 | 0.0023928 | 0.0 | 0.13 Other | | 0.1724 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 340 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 : 255016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255016 -524.97989 -524.97989 -21601.802 -6731.5374 -28532.88 -29540.987 -524.97989 0 255100 -524.98004 -524.98004 -58943.242 -35869.281 -29129.556 -111830.89 -524.98004 0 255200 -524.9805 -524.9805 -26970.866 -20794.393 -18545.369 -41572.837 -524.9805 0 255300 -524.98096 -524.98096 -17684.711 -16647.276 -15197.678 -21209.179 -524.98096 0 255335 -524.98099 -524.98099 -17325.782 -16473.659 -15074.858 -20428.827 -524.98099 0 Loop time of 1.94351 on 1 procs for 319 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 = -524.979893033 -524.980988803 -524.980988803 Force two-norm initial, final = 33.6139 26.2661 Force max component initial, final = 23.5019 16.2508 Final line search alpha, max atom move = 7.51164e-08 1.2207e-06 Iterations, force evaluations = 319 6407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5466 | 1.5466 | 1.5466 | 0.0 | 79.58 Neigh | 0.14439 | 0.14439 | 0.14439 | 0.0 | 7.43 Comm | 0.068933 | 0.068933 | 0.068933 | 0.0 | 3.55 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.0023692 | 0.0023692 | 0.0023692 | 0.0 | 0.12 Other | | 0.1812 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 457 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 : 255335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255335 -524.95362 -524.95362 -17239.181 -16660.702 -14768.831 -20288.011 -524.95362 0 255400 -524.95408 -524.95408 -24399.542 -18709.71 -18275.875 -36213.041 -524.95408 0 255500 -526.72433 -526.72433 -437183.46 272185.25 -615840.72 -967894.9 -526.72433 0 255514 -526.72433 -526.72433 -437109.2 272212.12 -615808.84 -967730.87 -526.72433 0 Loop time of 0.994761 on 1 procs for 179 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.953619329 -526.724331205 -526.724331205 Force two-norm initial, final = 26.1583 1051.45 Force max component initial, final = 16.139 764.811 Final line search alpha, max atom move = 1.27687e-08 9.76562e-06 Iterations, force evaluations = 179 3388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80465 | 0.80465 | 0.80465 | 0.0 | 80.89 Neigh | 0.060496 | 0.060496 | 0.060496 | 0.0 | 6.08 Comm | 0.034811 | 0.034811 | 0.034811 | 0.0 | 3.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.0013113 | 0.0013113 | 0.0013113 | 0.0 | 0.13 Other | | 0.09347 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 194 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 : 255514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255514 -523.06172 -523.06172 -6897971.6 -1518381.2 -3938822.4 -15236711 -523.06172 0 255600 -523.42429 -523.42429 442.71064 -680.66054 2612.0729 -603.28041 -523.42429 0 255700 -523.4243 -523.4243 18784.981 -10327.016 26711.507 39970.452 -523.4243 0 255800 -523.42432 -523.42432 -2241.2982 -727.27779 512.48653 -6509.1032 -523.42432 0 255900 -523.42432 -523.42432 -1749.2333 240.94987 -67.586198 -5421.0635 -523.42432 0 256000 -523.42432 -523.42432 -8959.2539 -2833.0569 -2701.7884 -21342.916 -523.42432 0 256015 -523.42432 -523.42432 -8790.208 -2443.4713 -2956.7112 -20970.442 -523.42432 0 Loop time of 3.03514 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.061724437 -523.424320658 -523.424320658 Force two-norm initial, final = 13093.5 17.0332 Force max component initial, final = 12052.4 16.5879 Final line search alpha, max atom move = 7.35899e-08 1.2207e-06 Iterations, force evaluations = 501 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4072 | 2.4072 | 2.4072 | 0.0 | 79.31 Neigh | 0.23386 | 0.23386 | 0.23386 | 0.0 | 7.71 Comm | 0.10788 | 0.10788 | 0.10788 | 0.0 | 3.55 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00371 | 0.00371 | 0.00371 | 0.0 | 0.12 Other | | 0.2824 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 740 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 : 256015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256015 -526.40512 -526.40512 1657982.6 406902.93 855511.3 3711533.6 -526.40512 0 256100 -527.65492 -527.65492 7624.5147 9746.5721 -2768.9466 15895.919 -527.65492 0 256200 -527.65494 -527.65494 -2270.3396 -594.87373 -281.17432 -5934.9706 -527.65494 0 256300 -527.655 -527.655 -5716.5692 -14498.909 10786.167 -13436.966 -527.655 0 256323 -527.655 -527.655 -11555.098 -2354.7213 -5813.3042 -26497.268 -527.655 0 Loop time of 1.82357 on 1 procs for 308 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 = -526.40512259 -527.655003556 -527.655003556 Force two-norm initial, final = 3191.32 21.8955 Force max component initial, final = 2935.83 20.9593 Final line search alpha, max atom move = 5.82415e-08 1.2207e-06 Iterations, force evaluations = 308 6018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4493 | 1.4493 | 1.4493 | 0.0 | 79.48 Neigh | 0.13768 | 0.13768 | 0.13768 | 0.0 | 7.55 Comm | 0.064594 | 0.064594 | 0.064594 | 0.0 | 3.54 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.0022571 | 0.0022571 | 0.0022571 | 0.0 | 0.12 Other | | 0.1697 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 425 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 : 256323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256323 -526.52894 -526.52894 -7217.3351 -1393.5832 -3490.5144 -16767.908 -526.52894 0 256400 -526.52894 -526.52894 -1382.0752 -1395.494 1121.9049 -3872.6364 -526.52894 0 256401 -526.52894 -526.52894 -1381.672 -1395.3206 1122.0505 -3871.7461 -526.52894 0 Loop time of 0.518325 on 1 procs for 78 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.528942069 -526.528942486 -526.528942486 Force two-norm initial, final = 13.6957 3.7625 Force max component initial, final = 13.2641 3.0627 Final line search alpha, max atom move = 1.9924e-07 6.10211e-07 Iterations, force evaluations = 78 1645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40043 | 0.40043 | 0.40043 | 0.0 | 77.25 Neigh | 0.050452 | 0.050452 | 0.050452 | 0.0 | 9.73 Comm | 0.018879 | 0.018879 | 0.018879 | 0.0 | 3.64 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.13 Other | | 0.0479 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 154 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 : 256401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256401 -526.44913 -526.44913 -1004.8091 -1482.2811 1304.6565 -2836.8028 -526.44913 0 256500 -526.44913 -526.44913 -658.90534 -3434.6345 3519.7926 -2061.8741 -526.44913 0 256517 -526.44913 -526.44913 -2157.3131 -652.86614 -436.53903 -5382.534 -526.44913 0 Loop time of 0.748905 on 1 procs for 116 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.449127723 -526.449134095 -526.449134095 Force two-norm initial, final = 3.16532 4.44355 Force max component initial, final = 2.24402 4.2578 Final line search alpha, max atom move = 1.43349e-07 6.10352e-07 Iterations, force evaluations = 116 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58944 | 0.58944 | 0.58944 | 0.0 | 78.71 Neigh | 0.062041 | 0.062041 | 0.062041 | 0.0 | 8.28 Comm | 0.026777 | 0.026777 | 0.026777 | 0.0 | 3.58 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.12 Other | | 0.06972 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 190 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 : 256517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256517 -526.37216 -526.37216 -1801.768 -799.83339 -277.65091 -4327.8197 -526.37216 0 256600 -526.37216 -526.37216 -19975.135 -7009.8407 -8445.8931 -44469.672 -526.37216 0 256640 -526.37217 -526.37217 -1740.8208 201.18437 -1227.4881 -4196.1587 -526.37217 0 Loop time of 0.80969 on 1 procs for 123 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.372163947 -526.372165589 -526.372165589 Force two-norm initial, final = 3.6449 3.61241 Force max component initial, final = 3.42347 3.31933 Final line search alpha, max atom move = 1.83877e-07 6.10348e-07 Iterations, force evaluations = 123 2609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62778 | 0.62778 | 0.62778 | 0.0 | 77.53 Neigh | 0.077703 | 0.077703 | 0.077703 | 0.0 | 9.60 Comm | 0.029426 | 0.029426 | 0.029426 | 0.0 | 3.63 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.12 Other | | 0.0738 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 240 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 : 256640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256640 -526.30279 -526.30279 -1344.7007 194.17822 -1076.1232 -3152.157 -526.30279 0 256696 -526.30279 -526.30279 -1644.4417 358.51908 -1476.739 -3815.1052 -526.30279 0 Loop time of 0.396795 on 1 procs for 56 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.302790618 -526.302790893 -526.302790893 Force two-norm initial, final = 2.83201 3.40954 Force max component initial, final = 2.49348 3.0179 Final line search alpha, max atom move = 2.0221e-07 6.10248e-07 Iterations, force evaluations = 56 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30635 | 0.30635 | 0.30635 | 0.0 | 77.21 Neigh | 0.037166 | 0.037166 | 0.037166 | 0.0 | 9.37 Comm | 0.014599 | 0.014599 | 0.014599 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.16 Other | | 0.03805 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 106 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 : 256696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256696 -526.24784 -526.24784 -1236.8833 500.51579 -1340.9977 -2870.168 -526.24784 0 256700 -526.24784 -526.24784 -2506.443 -3045.8759 1190.7983 -5664.2514 -526.24784 0 256709 -526.24784 -526.24784 -2416.6441 -3007.0056 1223.0007 -5465.9273 -526.24784 0 Loop time of 0.091011 on 1 procs for 13 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.24783745 -526.24783748 -526.24783748 Force two-norm initial, final = 2.7541 5.38517 Force max component initial, final = 2.27041 4.32376 Final line search alpha, max atom move = 1.41162e-07 6.10351e-07 Iterations, force evaluations = 13 275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070826 | 0.070826 | 0.070826 | 0.0 | 77.82 Neigh | 0.0081892 | 0.0081892 | 0.0081892 | 0.0 | 9.00 Comm | 0.0033031 | 0.0033031 | 0.0033031 | 0.0 | 3.63 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.11 Other | | 0.008577 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 24 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 : 256709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256709 -526.2103 -526.2103 -2149.2082 -2996.0825 1317.3918 -4768.9338 -526.2103 0 256800 -526.2103 -526.2103 -2864.4914 -2542.4376 300.23481 -6351.2715 -526.2103 0 256900 -526.2103 -526.2103 -1422.6733 -3668.1912 2561.5486 -3161.3775 -526.2103 0 256924 -526.2103 -526.2103 -2638.3058 -634.01393 -1422.9401 -5857.9632 -526.2103 0 Loop time of 1.46016 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 = -526.210295411 -526.210297928 -526.210297928 Force two-norm initial, final = 4.9746 4.85779 Force max component initial, final = 3.77241 4.63388 Final line search alpha, max atom move = 1.31715e-07 6.10351e-07 Iterations, force evaluations = 215 4493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1528 | 1.1528 | 1.1528 | 0.0 | 78.95 Neigh | 0.11213 | 0.11213 | 0.11213 | 0.0 | 7.68 Comm | 0.052393 | 0.052393 | 0.052393 | 0.0 | 3.59 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.001899 | 0.001899 | 0.001899 | 0.0 | 0.13 Other | | 0.1409 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 326 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 : 256924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256924 -526.18939 -526.18939 -3009.7318 -1871.1425 -1416.5213 -5741.5317 -526.18939 0 256988 -526.18939 -526.18939 -8856.7202 -3407.1784 -4476.4194 -18686.563 -526.18939 0 Loop time of 0.426254 on 1 procs for 64 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -526.189392821 -526.189393685 -526.189393685 Force two-norm initial, final = 4.98885 15.6239 Force max component initial, final = 4.54177 14.7818 Final line search alpha, max atom move = 6.86228e-09 1.01437e-07 Iterations, force evaluations = 64 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33906 | 0.33906 | 0.33906 | 0.0 | 79.54 Neigh | 0.030767 | 0.030767 | 0.030767 | 0.0 | 7.22 Comm | 0.01537 | 0.01537 | 0.01537 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.13 Other | | 0.04049 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 94 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256988 -527.39516 -527.39516 -6618441.4 -15405021 -496118.45 -3954184.3 -527.39516 0 257000 -527.85065 -527.85065 -864038.31 1307894.9 -1413471.4 -2486538.4 -527.85065 0 257100 -527.93324 -527.93324 -79275.029 -8422.5775 -46369.234 -183033.27 -527.93324 0 257200 -527.93335 -527.93335 -5981.0543 5115.1595 -5802.0867 -17256.236 -527.93335 0 257300 -527.9334 -527.9334 489264.71 462096.17 140743.22 864954.73 -527.9334 0 257400 -527.93487 -527.93487 -4637.1855 -11553.701 108.23776 -2466.0931 -527.93487 0 257500 -527.93489 -527.93489 -398.56356 8610.8509 -2537.629 -7268.9126 -527.93489 0 257513 -527.9349 -527.9349 -39765.052 -37396.442 -9645.1012 -72253.612 -527.9349 0 Loop time of 3.16893 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 = max force evaluations Energy initial, next-to-last, final = -527.39515572 -527.934899154 -527.934900393 Force two-norm initial, final = 12676.3 66.4585 Force max component initial, final = 12186 57.1493 Final line search alpha, max atom move = 3.01865e-06 0.000172513 Iterations, force evaluations = 525 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5385 | 2.5385 | 2.5385 | 0.0 | 80.10 Neigh | 0.20019 | 0.20019 | 0.20019 | 0.0 | 6.32 Comm | 0.11325 | 0.11325 | 0.11325 | 0.0 | 3.57 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.0040898 | 0.0040898 | 0.0040898 | 0.0 | 0.13 Other | | 0.3129 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 584 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 : 257513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257513 -526.19407 -526.19407 -29808.885 -14631.725 -8705.791 -66089.138 -526.19407 0 257600 -526.19407 -526.19407 -93.301714 486.08423 -300.54919 -465.44018 -526.19407 0 257653 -526.19407 -526.19407 -2791.4189 -1316.8257 -634.98819 -6422.4429 -526.19407 0 Loop time of 0.900083 on 1 procs for 140 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.194067437 -526.194069484 -526.194069484 Force two-norm initial, final = 55.1287 5.30566 Force max component initial, final = 52.2738 5.07989 Final line search alpha, max atom move = 1.2015e-07 6.10351e-07 Iterations, force evaluations = 140 2934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70656 | 0.70656 | 0.70656 | 0.0 | 78.50 Neigh | 0.073854 | 0.073854 | 0.073854 | 0.0 | 8.21 Comm | 0.032667 | 0.032667 | 0.032667 | 0.0 | 3.63 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0012331 | 0.0012331 | 0.0012331 | 0.0 | 0.14 Other | | 0.08576 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 228 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 : 257653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257653 -526.22063 -526.22063 -2881.7429 -1247.0496 -721.58912 -6676.59 -526.22063 0 257700 -526.22067 -526.22067 -18306.299 -9074.1915 -5121.9354 -40722.769 -526.22067 0 257796 -526.22067 -526.22067 -2579.4467 -2556.7474 797.41577 -5979.0085 -526.22067 0 Loop time of 0.915383 on 1 procs for 143 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.220625516 -526.220674615 -526.220674615 Force two-norm initial, final = 5.48823 5.51899 Force max component initial, final = 5.28091 4.7292 Final line search alpha, max atom move = 1.29057e-07 6.10338e-07 Iterations, force evaluations = 143 3005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7198 | 0.7198 | 0.7198 | 0.0 | 78.63 Neigh | 0.074485 | 0.074485 | 0.074485 | 0.0 | 8.14 Comm | 0.033421 | 0.033421 | 0.033421 | 0.0 | 3.65 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 0.13 Other | | 0.08649 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 231 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 : 257796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257796 -526.89727 -526.89727 7999654.2 3088386.6 3036656.4 17873920 -526.89727 0 257800 -527.39879 -527.39879 -15423057 -5906770.1 -6378649.5 -33983750 -527.39879 0 257900 -528.26066 -528.26066 -719035.63 -400830.5 -168439.37 -1587837 -528.26066 0 258000 -528.26543 -528.26543 -50461.616 -20596.275 -19588.245 -111200.33 -528.26543 0 258100 -528.26546 -528.26546 3311.4115 -1177.6696 3373.8181 7738.0859 -528.26546 0 258114 -528.26548 -528.26548 -41805.122 -530.02371 -32690.417 -92194.925 -528.26548 0 Loop time of 1.79488 on 1 procs for 318 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.897274702 -528.265478184 -528.265478184 Force two-norm initial, final = 14915.2 80.6794 Force max component initial, final = 14137.6 72.9224 Final line search alpha, max atom move = 3.34795e-08 2.44141e-06 Iterations, force evaluations = 318 5741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3867 | 1.3867 | 1.3867 | 0.0 | 77.26 Neigh | 0.17188 | 0.17188 | 0.17188 | 0.0 | 9.58 Comm | 0.06615 | 0.06615 | 0.06615 | 0.0 | 3.69 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.002187 | 0.002187 | 0.002187 | 0.0 | 0.12 Other | | 0.1679 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 526 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 : 258114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258114 -526.32448 -526.32448 -51305.499 -4109.9984 -36200.636 -113605.86 -526.32448 0 258200 -526.3245 -526.3245 1891.2004 -377.93051 2093.868 3957.6638 -526.3245 0 258210 -526.3245 -526.3245 -11421.182 -3753.7597 -5057.4699 -25452.316 -526.3245 0 Loop time of 0.585822 on 1 procs for 96 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.324476601 -526.324501809 -526.324501809 Force two-norm initial, final = 96.0621 20.9908 Force max component initial, final = 89.8631 20.133 Final line search alpha, max atom move = 6.0632e-08 1.2207e-06 Iterations, force evaluations = 96 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45911 | 0.45911 | 0.45911 | 0.0 | 78.37 Neigh | 0.048869 | 0.048869 | 0.048869 | 0.0 | 8.34 Comm | 0.021414 | 0.021414 | 0.021414 | 0.0 | 3.66 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.13 Other | | 0.05565 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 150 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 : 258210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258210 -526.39587 -526.39587 -6376.237 -1107.8818 -3414.4817 -14606.347 -526.39587 0 258300 -526.39588 -526.39588 -306.13911 -148.21866 426.98396 -1197.1826 -526.39588 0 258399 -526.39588 -526.39588 -1496.2002 267.94461 -937.21222 -3819.333 -526.39588 0 Loop time of 1.20132 on 1 procs for 189 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 = -526.39587454 -526.395879527 -526.395879527 Force two-norm initial, final = 12.1127 3.88805 Force max component initial, final = 11.5537 3.02112 Final line search alpha, max atom move = 2.02014e-07 6.1031e-07 Iterations, force evaluations = 189 3836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93312 | 0.93312 | 0.93312 | 0.0 | 77.67 Neigh | 0.10847 | 0.10847 | 0.10847 | 0.0 | 9.03 Comm | 0.044194 | 0.044194 | 0.044194 | 0.0 | 3.68 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.0014842 | 0.0014842 | 0.0014842 | 0.0 | 0.12 Other | | 0.114 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 332 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 : 258399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258399 -526.48002 -526.48002 8324.783 7220.0677 -333.03846 18087.32 -526.48002 0 258400 -526.48002 -526.48002 -5085.8669 1741.837 -5466.3854 -11533.052 -526.48002 0 258500 -526.4801 -526.4801 -1978.5555 -2457.428 1243.0751 -4721.3135 -526.4801 0 258600 -526.48026 -526.48026 -1213.8372 -235.05072 -123.20379 -3283.257 -526.48026 0 258657 -526.48026 -526.48026 -1867.0535 255.04993 -1120.8439 -4735.3667 -526.48026 0 Loop time of 1.63908 on 1 procs for 258 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 = -526.480017522 -526.480263317 -526.480263317 Force two-norm initial, final = 16.8095 4.0203 Force max component initial, final = 14.3072 3.74573 Final line search alpha, max atom move = 1.62945e-07 6.10346e-07 Iterations, force evaluations = 258 5280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2817 | 1.2817 | 1.2817 | 0.0 | 78.20 Neigh | 0.13332 | 0.13332 | 0.13332 | 0.0 | 8.13 Comm | 0.059711 | 0.059711 | 0.059711 | 0.0 | 3.64 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.0020604 | 0.0020604 | 0.0020604 | 0.0 | 0.13 Other | | 0.1622 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 392 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 : 258657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258657 -526.55398 -526.55398 -3207.3857 -349.35122 -1339.2734 -7933.5324 -526.55398 0 258686 -526.55398 -526.55398 -2118.8964 -1697.5936 863.03421 -5522.1297 -526.55398 0 Loop time of 0.188047 on 1 procs for 29 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.553979033 -526.553979332 -526.553979332 Force two-norm initial, final = 6.45677 4.90221 Force max component initial, final = 6.27554 4.36808 Final line search alpha, max atom move = 1.3973e-07 6.10351e-07 Iterations, force evaluations = 29 619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14634 | 0.14634 | 0.14634 | 0.0 | 77.82 Neigh | 0.01686 | 0.01686 | 0.01686 | 0.0 | 8.97 Comm | 0.0069366 | 0.0069366 | 0.0069366 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.11 Other | | 0.0177 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 54 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 : 258686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258686 -526.62665 -526.62665 -2271.4236 -1440.6745 753.12337 -6126.7196 -526.62665 0 258700 -526.62665 -526.62665 -1785.1533 -1237.7803 935.03481 -5052.7143 -526.62665 0 258779 -526.62666 -526.62666 -1351.9196 -1368.2979 1402.7016 -4090.1626 -526.62666 0 Loop time of 0.611037 on 1 procs for 93 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 = -526.626650401 -526.626655319 -526.626655319 Force two-norm initial, final = 5.29533 4.08314 Force max component initial, final = 4.84632 3.23538 Final line search alpha, max atom move = 1.8862e-07 6.10259e-07 Iterations, force evaluations = 93 2037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47843 | 0.47843 | 0.47843 | 0.0 | 78.30 Neigh | 0.051678 | 0.051678 | 0.051678 | 0.0 | 8.46 Comm | 0.022437 | 0.022437 | 0.022437 | 0.0 | 3.67 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.12 Other | | 0.05773 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 164 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258779 -526.68414 -526.68414 -1532.5297 -1147.8935 1267.4177 -4717.1131 -526.68414 0 258800 -526.68416 -526.68416 -41989.83 -42443.199 10484.574 -94010.865 -526.68416 0 258877 -526.6842 -526.6842 -9310.3175 -3064.3443 -3005.7815 -21860.827 -526.6842 0 Loop time of 0.553282 on 1 procs for 98 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 = -526.684143436 -526.684200794 -526.684200794 Force two-norm initial, final = 4.44452 18.076 Force max component initial, final = 3.73131 17.2925 Final line search alpha, max atom move = 7.05912e-08 1.2207e-06 Iterations, force evaluations = 98 1857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43272 | 0.43272 | 0.43272 | 0.0 | 78.21 Neigh | 0.047756 | 0.047756 | 0.047756 | 0.0 | 8.63 Comm | 0.020359 | 0.020359 | 0.020359 | 0.0 | 3.68 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.12 Other | | 0.05175 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 154 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258877 -527.76584 -527.76584 -453927.21 -318787.69 -36431.768 -1006562.2 -527.76584 0 258900 -527.76778 -527.76778 -49740.192 -21832.126 -16157.285 -111231.16 -527.76778 0 259000 -527.7678 -527.7678 -1831.0227 -1181.7079 935.93618 -5247.2962 -527.7678 0 259100 -527.76783 -527.76783 -12359.375 -5729.047 -2864.9521 -28484.127 -527.76783 0 259200 -527.76784 -527.76784 -16135.695 -6301.8135 -5277.5296 -36827.741 -527.76784 0 259300 -528.64815 -528.64815 -48778.604 -22065.486 -20016.377 -104253.95 -528.64815 0 259326 -528.64815 -528.64815 -3126.2805 -2702.7042 -3245.3248 -3430.8124 -528.64815 0 Loop time of 2.64476 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 = -527.76583646 -528.648150086 -528.648150086 Force two-norm initial, final = 876.4 5.24439 Force max component initial, final = 796.214 2.7181 Final line search alpha, max atom move = 2.24549e-07 6.10346e-07 Iterations, force evaluations = 449 8826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0815 | 2.0815 | 2.0815 | 0.0 | 78.70 Neigh | 0.20957 | 0.20957 | 0.20957 | 0.0 | 7.92 Comm | 0.096935 | 0.096935 | 0.096935 | 0.0 | 3.67 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.00 Modify | 0.0033462 | 0.0033462 | 0.0033462 | 0.0 | 0.13 Other | | 0.2534 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 673 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 : 259326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259326 -516.85622 -516.85622 -15396396 -19736081 -17297116 -9155992.4 -516.85622 0 259400 -526.8778 -526.8778 170365.32 70393.249 66343.761 374358.96 -526.8778 0 259463 -526.88053 -526.88053 -44655.93 -18845.914 -10181.338 -104940.54 -526.88053 0 Loop time of 0.671638 on 1 procs for 137 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 = -516.856218671 -526.880529351 -526.880529351 Force two-norm initial, final = 22270.6 88.8681 Force max component initial, final = 15625.1 82.8622 Final line search alpha, max atom move = 2.94635e-08 2.44141e-06 Iterations, force evaluations = 137 2333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53793 | 0.53793 | 0.53793 | 0.0 | 80.09 Neigh | 0.043378 | 0.043378 | 0.043378 | 0.0 | 6.46 Comm | 0.024323 | 0.024323 | 0.024323 | 0.0 | 3.62 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.13 Other | | 0.06512 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 140 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 : 259463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259463 -518.30314 -518.30314 12457533 3405184 16882427 17084987 -518.30314 0 259500 -525.21656 -525.21656 -859711.06 -662166.2 1571112.5 -3488079.4 -525.21656 0 259600 -525.44865 -525.44865 -248727.73 -52148.495 -282533.09 -411501.6 -525.44865 0 259700 -525.4573 -525.4573 -18301.953 -10947.474 16880.512 -60838.898 -525.4573 0 259800 -525.45756 -525.45756 -44956.148 -12431.105 -38879.677 -83557.663 -525.45756 0 259900 -525.4577 -525.4577 -8897.841 -2630.2931 -4107.447 -19955.783 -525.4577 0 260000 -525.45772 -525.45772 -4519.0748 -1659.7905 -946.21612 -10951.218 -525.45772 0 260012 -525.45773 -525.45773 -11730.992 -2906.6816 -12228.718 -20057.576 -525.45773 0 Loop time of 2.89364 on 1 procs for 549 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -518.303143802 -525.457725001 -525.457725001 Force two-norm initial, final = 20278.6 18.9793 Force max component initial, final = 13496.2 15.8442 Final line search alpha, max atom move = 7.70434e-08 1.22069e-06 Iterations, force evaluations = 549 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2962 | 2.2962 | 2.2962 | 0.0 | 79.35 Neigh | 0.2059 | 0.2059 | 0.2059 | 0.0 | 7.12 Comm | 0.10633 | 0.10633 | 0.10633 | 0.0 | 3.67 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.003722 | 0.003722 | 0.003722 | 0.0 | 0.13 Other | | 0.2814 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 663 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 : 260012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260012 -526.65634 -526.65634 -5064.988 -1926.4274 2776.5833 -16045.12 -526.65634 0 260100 -526.65635 -526.65635 4748.6761 -5085.3619 13654.058 5677.3316 -526.65635 0 260154 -526.65636 -526.65636 -8095.1499 -4917.0978 3348.4976 -22716.85 -526.65636 0 Loop time of 0.89644 on 1 procs for 142 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 = -526.656340176 -526.65636085 -526.65636085 Force two-norm initial, final = 13.0853 18.95 Force max component initial, final = 12.6751 17.9456 Final line search alpha, max atom move = 6.80224e-08 1.2207e-06 Iterations, force evaluations = 142 2794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70041 | 0.70041 | 0.70041 | 0.0 | 78.13 Neigh | 0.074882 | 0.074882 | 0.074882 | 0.0 | 8.35 Comm | 0.033179 | 0.033179 | 0.033179 | 0.0 | 3.70 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.13 Other | | 0.08682 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 216 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 : 260154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260154 -526.57669 -526.57669 -7882.1736 -4980.5525 3388.4023 -22054.371 -526.57669 0 260169 -526.57669 -526.57669 -6977.7547 2674.3867 -3534.416 -20073.235 -526.57669 0 Loop time of 0.0863559 on 1 procs for 15 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.576691144 -526.576691991 -526.576691991 Force two-norm initial, final = 18.4625 16.4776 Force max component initial, final = 17.4222 15.8572 Final line search alpha, max atom move = 7.69798e-08 1.22068e-06 Iterations, force evaluations = 15 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066689 | 0.066689 | 0.066689 | 0.0 | 77.23 Neigh | 0.0083292 | 0.0083292 | 0.0083292 | 0.0 | 9.65 Comm | 0.0032494 | 0.0032494 | 0.0032494 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.13 Other | | 0.007973 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 28 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 : 260169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260169 -526.47373 -526.47373 -6637.1137 2617.6878 -3429.3989 -19099.63 -526.47373 0 260200 -526.47373 -526.47373 -6075.696 4209.6129 -4576.7565 -17859.944 -526.47373 0 260300 -526.47375 -526.47375 -29829.137 -8342.2364 -10826.024 -70319.15 -526.47375 0 260400 -526.47398 -526.47398 -50062.474 -26430.894 -9051.0238 -114705.5 -526.47398 0 260500 -526.4741 -526.4741 -9382.3817 -3004.0335 -434.91316 -24708.199 -526.4741 0 260600 -526.47434 -526.47434 -10428.554 -4596.8224 21.062507 -26709.902 -526.47434 0 260673 -526.47437 -526.47437 -10082.758 -2387.9486 -1950.74 -25909.584 -526.47437 0 Loop time of 2.9067 on 1 procs for 504 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 = -526.473730522 -526.474365203 -526.474365203 Force two-norm initial, final = 15.7108 21.3427 Force max component initial, final = 15.0881 20.4729 Final line search alpha, max atom move = 5.96252e-08 1.2207e-06 Iterations, force evaluations = 504 9706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3039 | 2.3039 | 2.3039 | 0.0 | 79.26 Neigh | 0.21428 | 0.21428 | 0.21428 | 0.0 | 7.37 Comm | 0.1062 | 0.1062 | 0.1062 | 0.0 | 3.65 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.0036044 | 0.0036044 | 0.0036044 | 0.0 | 0.12 Other | | 0.2786 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 684 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 : 260673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260673 -526.35444 -526.35444 -7977.7626 -674.57888 471.29614 -23730.005 -526.35444 0 260700 -526.35445 -526.35445 -4640.2362 5587.0117 -3102.1347 -16405.586 -526.35445 0 260800 -526.35445 -526.35445 -3713.043 5935.0887 -2717.2213 -14356.997 -526.35445 0 260870 -526.35445 -526.35445 -3687.844 5944.4967 -2706.7084 -14301.32 -526.35445 0 Loop time of 1.18131 on 1 procs for 197 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.354444179 -526.354450598 -526.354450598 Force two-norm initial, final = 19.5556 12.5838 Force max component initial, final = 18.7497 11.2998 Final line search alpha, max atom move = 1.08025e-07 1.22066e-06 Iterations, force evaluations = 197 3920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91116 | 0.91116 | 0.91116 | 0.0 | 77.13 Neigh | 0.11505 | 0.11505 | 0.11505 | 0.0 | 9.74 Comm | 0.044083 | 0.044083 | 0.044083 | 0.0 | 3.73 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.0015452 | 0.0015452 | 0.0015452 | 0.0 | 0.13 Other | | 0.1094 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 366 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260870 -526.22468 -526.22468 -4983.4585 4011.5396 -4871.5478 -14090.367 -526.22468 0 260900 -526.22468 -526.22468 -9210.0003 464.36656 -4674.6743 -23419.693 -526.22468 0 261000 -526.22469 -526.22469 -5468.6426 4407.2854 -5657.2702 -15155.943 -526.22469 0 261100 -526.22469 -526.22469 306.46411 1944.9734 1350.2559 -2375.8369 -526.22469 0 261200 -526.22473 -526.22473 -6761.0208 3545.2248 -5880.723 -17947.564 -526.22473 0 261300 -526.22474 -526.22474 -1010.6002 -1727.7888 3887.9869 -5191.9987 -526.22474 0 261366 -526.22475 -526.22475 -230.84162 2281.8647 503.84902 -3478.2386 -526.22475 0 Loop time of 2.93629 on 1 procs for 496 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.224680308 -526.224745469 -526.224745475 Force two-norm initial, final = 12.3653 3.4332 Force max component initial, final = 11.1332 2.74834 Final line search alpha, max atom move = 1.28381e-07 3.52835e-07 Iterations, force evaluations = 496 10020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3263 | 2.3263 | 2.3263 | 0.0 | 79.23 Neigh | 0.21988 | 0.21988 | 0.21988 | 0.0 | 7.49 Comm | 0.10657 | 0.10657 | 0.10657 | 0.0 | 3.63 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.0038245 | 0.0038245 | 0.0038245 | 0.0 | 0.13 Other | | 0.2796 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 704 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 : 261366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261366 -526.16564 -526.16564 -48.424605 2314.8561 367.3155 -2827.4454 -526.16564 0 261400 -526.1657 -526.1657 -6971.6189 -1881.6828 -1016.4228 -18016.751 -526.1657 0 261500 -526.1657 -526.1657 -113.66507 222.89919 2292.7898 -2856.6842 -526.1657 0 261600 -526.16571 -526.16571 -11079.689 -4678.8862 -1490.0637 -27070.118 -526.16571 0 261700 -526.16571 -526.16571 3148.6356 971.48681 4103.9146 4370.5054 -526.16571 0 261800 -526.16572 -526.16572 -1038.1551 860.73441 888.07855 -4863.2783 -526.16572 0 261864 -526.16576 -526.16576 -10636.223 -6.7150106 -5897.2302 -26004.724 -526.16576 0 Loop time of 2.92182 on 1 procs for 498 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.165637057 -526.165757015 -526.165757661 Force two-norm initial, final = 3.06628 22.4495 Force max component initial, final = 2.2341 20.549 Final line search alpha, max atom move = 2.49817e-08 5.13348e-07 Iterations, force evaluations = 498 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3252 | 2.3252 | 2.3252 | 0.0 | 79.58 Neigh | 0.2073 | 0.2073 | 0.2073 | 0.0 | 7.09 Comm | 0.10563 | 0.10563 | 0.10563 | 0.0 | 3.62 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.0036836 | 0.0036836 | 0.0036836 | 0.0 | 0.13 Other | | 0.28 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 656 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 : 261864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261864 -526.02266 -526.02266 -10372.681 -385.69716 -5866.4551 -24865.89 -526.02266 0 261900 -526.02266 -526.02266 -8504.4133 -4332.5339 -447.43238 -20733.274 -526.02266 0 262000 -526.02267 -526.02267 10589.829 262.26877 10033.343 21473.877 -526.02267 0 262084 -526.02267 -526.02267 -1432.8041 -888.70472 1686.0231 -5095.7306 -526.02267 0 Loop time of 1.33933 on 1 procs for 220 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.022658901 -526.022668137 -526.022668137 Force two-norm initial, final = 21.6374 4.62202 Force max component initial, final = 19.6488 4.02661 Final line search alpha, max atom move = 1.51579e-07 6.10351e-07 Iterations, force evaluations = 220 4652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0778 | 1.0778 | 1.0778 | 0.0 | 80.47 Neigh | 0.08244 | 0.08244 | 0.08244 | 0.0 | 6.16 Comm | 0.04801 | 0.04801 | 0.04801 | 0.0 | 3.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.0017338 | 0.0017338 | 0.0017338 | 0.0 | 0.13 Other | | 0.1293 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 262 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 : 262084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262084 -525.88132 -525.88132 -1190.1049 -1237.8244 1681.4474 -4013.9377 -525.88132 0 262100 -525.88132 -525.88132 -1886.1305 -90.788905 -11.28475 -5556.3177 -525.88132 0 262200 -525.88132 -525.88132 -10523.944 -1879.2373 -5049.4457 -24643.149 -525.88132 0 262251 -525.88132 -525.88132 -1882.0507 -66.505478 -35.198655 -5544.4481 -525.88132 0 Loop time of 1.00781 on 1 procs for 167 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.88132258 -525.881324684 -525.881324684 Force two-norm initial, final = 4.04911 4.64912 Force max component initial, final = 3.17178 4.38118 Final line search alpha, max atom move = 1.39312e-07 6.10351e-07 Iterations, force evaluations = 167 3406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78659 | 0.78659 | 0.78659 | 0.0 | 78.05 Neigh | 0.087791 | 0.087791 | 0.087791 | 0.0 | 8.71 Comm | 0.037174 | 0.037174 | 0.037174 | 0.0 | 3.69 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.0012593 | 0.0012593 | 0.0012593 | 0.0 | 0.12 Other | | 0.09496 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 282 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 : 262251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262251 -525.7516 -525.7516 -1672.7891 -321.46619 -122.65101 -4574.2502 -525.7516 0 262290 -525.7516 -525.7516 -1564.2244 -2550.6316 2184.012 -4326.0537 -525.7516 0 Loop time of 0.239753 on 1 procs for 39 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.751601282 -525.751601975 -525.751601975 Force two-norm initial, final = 4.05176 5.08252 Force max component initial, final = 3.61454 3.41842 Final line search alpha, max atom move = 1.78531e-07 6.10295e-07 Iterations, force evaluations = 39 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18559 | 0.18559 | 0.18559 | 0.0 | 77.41 Neigh | 0.022341 | 0.022341 | 0.022341 | 0.0 | 9.32 Comm | 0.0089326 | 0.0089326 | 0.0089326 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.13 Other | | 0.02257 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 70 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 : 262290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262290 -525.64348 -525.64348 -1350.263 -2616.1855 2053.5796 -3488.1832 -525.64348 0 262300 -525.64348 -525.64348 -2449.5566 -864.60721 -559.89659 -5924.1659 -525.64348 0 262356 -525.64348 -525.64348 -2377.6065 -693.27265 -673.86658 -5765.6804 -525.64348 0 Loop time of 0.405166 on 1 procs for 66 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.643481911 -525.643482381 -525.643482381 Force two-norm initial, final = 4.74409 5.10184 Force max component initial, final = 2.75634 4.556 Final line search alpha, max atom move = 1.33966e-07 6.10351e-07 Iterations, force evaluations = 66 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31234 | 0.31234 | 0.31234 | 0.0 | 77.09 Neigh | 0.039135 | 0.039135 | 0.039135 | 0.0 | 9.66 Comm | 0.015285 | 0.015285 | 0.015285 | 0.0 | 3.77 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.12 Other | | 0.03791 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 126 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 : 262356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262356 -525.56487 -525.56487 -2160.162 -584.5454 -794.06105 -5101.8795 -525.56487 0 262400 -525.56487 -525.56487 -19016.428 -3094.8773 -11597.616 -42356.792 -525.56487 0 262500 -525.56488 -525.56488 -14833.047 -6246.8833 -5154.1056 -33098.151 -525.56488 0 262534 -525.56488 -525.56488 -2518.119 -680.41496 -985.66628 -5888.2757 -525.56488 0 Loop time of 1.08707 on 1 procs for 178 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.564868065 -525.564880333 -525.564880333 Force two-norm initial, final = 4.72804 5.57301 Force max component initial, final = 4.03147 4.65288 Final line search alpha, max atom move = 1.31175e-07 6.1034e-07 Iterations, force evaluations = 178 3709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86116 | 0.86116 | 0.86116 | 0.0 | 79.22 Neigh | 0.080928 | 0.080928 | 0.080928 | 0.0 | 7.44 Comm | 0.039656 | 0.039656 | 0.039656 | 0.0 | 3.65 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.0013845 | 0.0013845 | 0.0013845 | 0.0 | 0.13 Other | | 0.1039 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 257 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 : 262534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262534 -512.01747 -512.01747 15912299 3687191.1 8603252.8 35446453 -512.01747 0 262600 -522.29509 -522.29509 2411.0776 -1312.3112 -2087.7446 10633.288 -522.29509 0 262700 -522.29518 -522.29518 4070.421 -822.55108 -1192.3988 14226.213 -522.29518 0 262800 -522.29527 -522.29527 -58332.917 -30233.669 -21050.747 -123714.33 -522.29527 0 262900 -522.2954 -522.2954 6069.9557 78.362761 -331.9369 18463.441 -522.2954 0 263000 -522.29542 -522.29542 2886.7399 -945.23909 -1816.9764 11422.435 -522.29542 0 263025 -522.29542 -522.29542 2497.0202 -1130.2488 -1940.3249 10561.634 -522.29542 0 Loop time of 3.00841 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -512.017466971 -522.295417909 -522.295417909 Force two-norm initial, final = 29778.3 9.24966 Force max component initial, final = 28009.6 8.36754 Final line search alpha, max atom move = 1.45885e-07 1.2207e-06 Iterations, force evaluations = 491 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3416 | 2.3416 | 2.3416 | 0.0 | 77.83 Neigh | 0.26639 | 0.26639 | 0.26639 | 0.0 | 8.85 Comm | 0.11197 | 0.11197 | 0.11197 | 0.0 | 3.72 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.00 Modify | 0.0038416 | 0.0038416 | 0.0038416 | 0.0 | 0.13 Other | | 0.2845 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 848 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263025 -508.3662 -508.3662 -25792143 -58486873 -1313055.3 -17576501 -508.3662 0 263100 -523.63186 -523.63186 -39418.719 -51556.438 7551.4485 -74251.168 -523.63186 0 263200 -524.50134 -524.50134 -388262.44 333595.33 -299209.47 -1199173.2 -524.50134 0 263300 -524.51047 -524.51047 -55718.4 -69752.59 -20251.119 -77151.491 -524.51047 0 263400 -524.51069 -524.51069 -7872.8666 -219.58614 -2194.7969 -21204.217 -524.51069 0 263451 -524.5107 -524.5107 -10763.583 -5773.1481 -1261.4183 -25256.181 -524.5107 0 Loop time of 2.32761 on 1 procs for 426 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.366202413 -524.510704046 -524.510704046 Force two-norm initial, final = 48768.4 21.1695 Force max component initial, final = 46385.5 20.0731 Final line search alpha, max atom move = 6.08128e-08 1.2207e-06 Iterations, force evaluations = 426 7698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8291 | 1.8291 | 1.8291 | 0.0 | 78.58 Neigh | 0.1912 | 0.1912 | 0.1912 | 0.0 | 8.21 Comm | 0.08461 | 0.08461 | 0.08461 | 0.0 | 3.64 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.0028901 | 0.0028901 | 0.0028901 | 0.0 | 0.12 Other | | 0.2197 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 597 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 : 263451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263451 -521.72477 -521.72477 -10076.192 -21224.541 3185.2353 -12189.269 -521.72477 0 263500 -523.68263 -523.68263 -6553.1848 -12.880217 -12305.899 -7340.775 -523.68263 0 263600 -523.68309 -523.68309 18219.844 -121847.08 127741.68 48764.928 -523.68309 0 263700 -523.68345 -523.68345 62797.074 31827.212 11169.987 145394.02 -523.68345 0 263800 -523.68369 -523.68369 54.997816 -9056.0191 2120.3272 7100.6853 -523.68369 0 263900 -523.68373 -523.68373 985.28526 -134.38107 -5944.0968 9034.3336 -523.68373 0 263942 -523.68375 -523.68375 1176.6959 2.223352 -5924.0404 9451.9049 -523.68375 0 Loop time of 3.13076 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.724772502 -523.683747094 -523.68374736 Force two-norm initial, final = 19.9338 15.8252 Force max component initial, final = 16.8202 7.48081 Final line search alpha, max atom move = 4.62786e-08 3.46202e-07 Iterations, force evaluations = 491 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5059 | 2.5059 | 2.5059 | 0.0 | 80.04 Neigh | 0.20615 | 0.20615 | 0.20615 | 0.0 | 6.58 Comm | 0.11119 | 0.11119 | 0.11119 | 0.0 | 3.55 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.0040634 | 0.0040634 | 0.0040634 | 0.0 | 0.13 Other | | 0.3034 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 612 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 : 263942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263942 -523.72598 -523.72598 1090.1247 98.30522 -5886.6626 9058.7314 -523.72598 0 264000 -527.03726 -527.03726 -1927899.1 -788493.94 -718944.17 -4276259.3 -527.03726 0 264100 -527.077 -527.077 -97069.796 5246.8734 -54348.62 -242107.64 -527.077 0 264200 -527.07742 -527.07742 -14512.097 24735.945 -11167.593 -57104.645 -527.07742 0 264300 -527.07757 -527.07757 -23902.318 1107.2755 5356.5243 -78170.753 -527.07757 0 264400 -527.07838 -527.07838 -210554.71 -30758.293 -109721.83 -491184.01 -527.07838 0 264481 -527.07855 -527.07855 -17657.634 -12283.64 23636.083 -64325.345 -527.07855 0 Loop time of 3.08596 on 1 procs for 539 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.725977217 -527.078547051 -527.078547051 Force two-norm initial, final = 15.6588 57.2903 Force max component initial, final = 7.17268 50.3545 Final line search alpha, max atom move = 4.8483e-08 2.44134e-06 Iterations, force evaluations = 539 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.427 | 2.427 | 2.427 | 0.0 | 78.65 Neigh | 0.25484 | 0.25484 | 0.25484 | 0.0 | 8.26 Comm | 0.11105 | 0.11105 | 0.11105 | 0.0 | 3.60 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.00 Modify | 0.0037873 | 0.0037873 | 0.0037873 | 0.0 | 0.12 Other | | 0.2892 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 784 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 : 264481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264481 -527.15216 -527.15216 -17884.927 -12374.221 23706.275 -64986.836 -527.15216 0 264500 -527.15216 -527.15216 -17510.253 -12209.962 23834.928 -64155.727 -527.15216 0 264600 -527.15301 -527.15301 3190.5106 13097.962 14218.836 -17745.266 -527.15301 0 264700 -527.15478 -527.15478 -76246.775 -19316.17 -16052.899 -193371.25 -527.15478 0 264800 -527.1549 -527.1549 19226.313 15394.673 23967.883 18316.383 -527.1549 0 264900 -527.15508 -527.15508 2298.2671 12540.129 13461.988 -19107.315 -527.15508 0 264988 -527.15533 -527.15533 -26350.737 1149.8463 2359.0167 -82561.074 -527.15533 0 Loop time of 2.97531 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 = -527.152157858 -527.155334745 -527.155334745 Force two-norm initial, final = 57.8278 66.5919 Force max component initial, final = 50.9655 64.7617 Final line search alpha, max atom move = 3.76983e-08 2.44141e-06 Iterations, force evaluations = 507 9631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3297 | 2.3297 | 2.3297 | 0.0 | 78.30 Neigh | 0.257 | 0.257 | 0.257 | 0.0 | 8.64 Comm | 0.10767 | 0.10767 | 0.10767 | 0.0 | 3.62 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.00 Modify | 0.0036731 | 0.0036731 | 0.0036731 | 0.0 | 0.12 Other | | 0.2772 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 793 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 : 264988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264988 -527.25819 -527.25819 -26541.613 1277.2891 2447.5555 -83349.684 -527.25819 0 265000 -527.25819 -527.25819 18139.502 20033.464 18642.691 15742.352 -527.25819 0 265073 -527.25829 -527.25829 -25896.541 -455.55666 4687.5364 -81921.602 -527.25829 0 Loop time of 0.508173 on 1 procs for 85 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.258186463 -527.258289177 -527.258289177 Force two-norm initial, final = 67.1898 66.0729 Force max component initial, final = 65.3783 64.2586 Final line search alpha, max atom move = 3.79935e-08 2.44141e-06 Iterations, force evaluations = 85 1615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39073 | 0.39073 | 0.39073 | 0.0 | 76.89 Neigh | 0.051019 | 0.051019 | 0.051019 | 0.0 | 10.04 Comm | 0.019016 | 0.019016 | 0.019016 | 0.0 | 3.74 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.01 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.11 Other | | 0.04681 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 156 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 : 265073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265073 -523.73381 -523.73381 14486405 10841778 344299.93 32273136 -523.73381 0 265100 -528.24496 -528.24496 -1018944.6 -539928.03 -228579.26 -2288326.5 -528.24496 0 265200 -528.26145 -528.26145 -111961.96 -26269.971 -37355.979 -272259.94 -528.26145 0 265300 -528.26154 -528.26154 -21343.783 2782.029 4808.6743 -71622.054 -528.26154 0 265400 -528.26703 -528.26703 -21004.596 -15350.457 22180.786 -69844.118 -528.26703 0 265500 -528.26728 -528.26728 -61928.081 -23007.141 -2173.1387 -160603.96 -528.26728 0 265600 -528.2674 -528.2674 -23853.829 310.34437 4129.8597 -76001.69 -528.2674 0 265626 -528.26746 -528.26746 -52443.373 -21728.301 3971.5267 -139573.34 -528.26746 0 Loop time of 3.31901 on 1 procs for 553 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.733808015 -528.267430693 -528.267458703 Force two-norm initial, final = 28058.4 112.693 Force max component initial, final = 25314.7 109.537 Final line search alpha, max atom move = 1.95902e-08 2.14585e-06 Iterations, force evaluations = 553 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5897 | 2.5897 | 2.5897 | 0.0 | 78.03 Neigh | 0.29377 | 0.29377 | 0.29377 | 0.0 | 8.85 Comm | 0.12011 | 0.12011 | 0.12011 | 0.0 | 3.62 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.0041785 | 0.0041785 | 0.0041785 | 0.0 | 0.13 Other | | 0.3111 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 860 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265626 -527.52721 -527.52721 -44803.185 -15430.058 4234.5629 -123214.06 -527.52721 0 265700 -527.5273 -527.5273 -26601.962 7370.36 -4590.018 -82586.228 -527.5273 0 265800 -527.52746 -527.52746 -23313.398 -6153.5099 11706.346 -75493.029 -527.52746 0 265900 -527.52779 -527.52779 13741.693 16355.325 18001.11 6868.6441 -527.52779 0 266000 -527.52857 -527.52857 -26303.975 487.39195 2309.479 -81708.797 -527.52857 0 266100 -527.54006 -527.54006 -28935.691 1595.059 -4145.0155 -84257.117 -527.54006 0 266160 -527.54043 -527.54043 -23980.97 -16100.329 17605.688 -73448.268 -527.54043 0 Loop time of 3.0973 on 1 procs for 534 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.527212849 -527.540426527 -527.540426534 Force two-norm initial, final = 99.444 63.1649 Force max component initial, final = 96.6955 57.7057 Final line search alpha, max atom move = 4.21718e-08 2.43355e-06 Iterations, force evaluations = 534 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4094 | 2.4094 | 2.4094 | 0.0 | 77.79 Neigh | 0.28923 | 0.28923 | 0.28923 | 0.0 | 9.34 Comm | 0.11188 | 0.11188 | 0.11188 | 0.0 | 3.61 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.00 Modify | 0.0037544 | 0.0037544 | 0.0037544 | 0.0 | 0.12 Other | | 0.283 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 904 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266160 -527.68111 -527.68111 -24183.793 -15657.611 17545.958 -74439.725 -527.68111 0 266200 -527.68116 -527.68116 -18457.089 23868.787 -18004.325 -61235.728 -527.68116 0 266300 -527.6813 -527.6813 5541.1905 56533.257 -32350.2 -7559.4855 -527.6813 0 266400 -527.68151 -527.68151 -25452.457 -14509.789 15285.592 -77133.173 -527.68151 0 266459 -527.68166 -527.68166 -27293.115 642.763 -1610.4076 -80911.7 -527.68166 0 Loop time of 1.76779 on 1 procs for 299 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.681111073 -527.681655386 -527.681655386 Force two-norm initial, final = 63.7896 66.6838 Force max component initial, final = 58.4735 63.5604 Final line search alpha, max atom move = 3.84107e-08 2.4414e-06 Iterations, force evaluations = 299 5635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.383 | 1.383 | 1.383 | 0.0 | 78.23 Neigh | 0.15547 | 0.15547 | 0.15547 | 0.0 | 8.79 Comm | 0.063959 | 0.063959 | 0.063959 | 0.0 | 3.62 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.0021141 | 0.0021141 | 0.0021141 | 0.0 | 0.12 Other | | 0.1632 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 480 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 : 266459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266459 -527.81924 -527.81924 -27660.137 860.4691 -1710.1022 -82130.777 -527.81924 0 266500 -527.81926 -527.81926 17950.237 17069.849 17855.683 18925.178 -527.81926 0 266600 -527.81933 -527.81933 -27026.561 -1616.7687 1274.0182 -80736.932 -527.81933 0 266700 -527.81951 -527.81951 -10539.896 5815.7721 6695.9817 -44131.441 -527.81951 0 266800 -527.81962 -527.81962 -22148.041 894.65403 2489.1877 -69827.964 -527.81962 0 266900 -527.81999 -527.81999 -26239.987 -906.93053 976.90965 -78789.941 -527.81999 0 266976 -527.82015 -527.82015 -28837.636 -2037.4738 24.958375 -84500.392 -527.82015 0 Loop time of 3.07168 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 = -527.81923685 -527.820146119 -527.820146119 Force two-norm initial, final = 67.5988 67.9466 Force max component initial, final = 64.5176 66.3845 Final line search alpha, max atom move = 3.67768e-08 2.44141e-06 Iterations, force evaluations = 517 9850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3935 | 2.3935 | 2.3935 | 0.0 | 77.92 Neigh | 0.27996 | 0.27996 | 0.27996 | 0.0 | 9.11 Comm | 0.11107 | 0.11107 | 0.11107 | 0.0 | 3.62 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.00 Modify | 0.0038474 | 0.0038474 | 0.0038474 | 0.0 | 0.13 Other | | 0.2833 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 868 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266976 -527.95064 -527.95064 -29385.106 -2040.1591 -84.966281 -86030.194 -527.95064 0 267000 -527.95072 -527.95072 4895.3414 11221.958 13459.257 -9995.1915 -527.95072 0 267100 -527.95082 -527.95082 14840.304 16466.673 16011.129 12043.109 -527.95082 0 267200 -527.95101 -527.95101 16947.342 17356.061 16715.667 16770.298 -527.95101 0 267300 -527.95114 -527.95114 -23982.338 77.276113 1881.0783 -73905.37 -527.95114 0 267400 -527.95134 -527.95134 -21985.1 900.12817 2565.5129 -69420.941 -527.95134 0 267499 -527.95143 -527.95143 -19264.63 1991.8747 3577.8797 -63363.643 -527.95143 0 Loop time of 3.09382 on 1 procs for 523 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.950644016 -527.951429541 -527.951429541 Force two-norm initial, final = 69.1214 58.6563 Force max component initial, final = 67.5853 49.782 Final line search alpha, max atom move = 4.90418e-08 2.4414e-06 Iterations, force evaluations = 523 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4373 | 2.4373 | 2.4373 | 0.0 | 78.78 Neigh | 0.25598 | 0.25598 | 0.25598 | 0.0 | 8.27 Comm | 0.11064 | 0.11064 | 0.11064 | 0.0 | 3.58 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.0037611 | 0.0037611 | 0.0037611 | 0.0 | 0.12 Other | | 0.286 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 795 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 : 267499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267499 -527.0696 -527.0696 -18247582 -3730775.5 -40175950 -10836021 -527.0696 0 267500 -527.9886 -527.9886 8752979.3 4713475 -15360176 36905639 -527.9886 0 267600 -529.11622 -529.11622 -23350.719 23562.185 -39464.245 -54150.096 -529.11622 0 267675 -529.1163 -529.1163 -46092.496 -6173.5836 -55839.577 -76264.328 -529.1163 0 Loop time of 0.963756 on 1 procs for 176 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.069602774 -529.116300491 -529.116300491 Force two-norm initial, final = 33292.9 77.3448 Force max component initial, final = 31564.1 59.9016 Final line search alpha, max atom move = 4.07568e-08 2.4414e-06 Iterations, force evaluations = 176 3244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77407 | 0.77407 | 0.77407 | 0.0 | 80.32 Neigh | 0.065289 | 0.065289 | 0.065289 | 0.0 | 6.77 Comm | 0.033709 | 0.033709 | 0.033709 | 0.0 | 3.50 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.12 Other | | 0.08947 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 207 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267675 -528.18266 -528.18266 231836.17 182669.92 14642.081 498196.51 -528.18266 0 267700 -528.18742 -528.18742 -40480.041 -8877.5424 -5921.5646 -106641.02 -528.18742 0 267800 -528.23157 -528.23157 -133837.1 -38384.105 -42131.171 -320996.04 -528.23157 0 267900 -528.23569 -528.23569 -572737.61 -244508.88 -181024.26 -1292679.7 -528.23569 0 268000 -528.23846 -528.23846 -132310.3 -27938.593 -53399.057 -315593.24 -528.23846 0 268100 -528.24004 -528.24004 -906088.04 16241.792 -710748.36 -2023757.6 -528.24004 0 268174 -528.24291 -528.24291 -25091.15 716.38033 1519.7226 -77509.552 -528.24291 0 Loop time of 2.8122 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.182659629 -528.24291021 -528.24291021 Force two-norm initial, final = 467.395 62.6485 Force max component initial, final = 391.323 60.8931 Final line search alpha, max atom move = 4.00933e-08 2.44141e-06 Iterations, force evaluations = 499 8908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1856 | 2.1856 | 2.1856 | 0.0 | 77.72 Neigh | 0.2643 | 0.2643 | 0.2643 | 0.0 | 9.40 Comm | 0.10159 | 0.10159 | 0.10159 | 0.0 | 3.61 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.0033898 | 0.0033898 | 0.0033898 | 0.0 | 0.12 Other | | 0.2572 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 820 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 : 268174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268174 -522.61203 -522.61203 1701996.4 2296768.1 1851750 957471.02 -522.61203 0 268200 -529.11773 -529.11773 -31502.462 775.44214 101579.19 -196862.02 -529.11773 0 268300 -529.11791 -529.11791 -13029.633 -4190.1341 -15084.746 -19814.019 -529.11791 0 268400 -529.11793 -529.11793 -74247.228 -19597.955 -1699.9497 -201443.78 -529.11793 0 268500 -529.11799 -529.11799 -6367.8929 -6479.8813 3505.7397 -16129.537 -529.11799 0 268600 -529.118 -529.118 -10292.261 -8902.9841 -1486.7778 -20487.02 -529.118 0 268699 -529.11802 -529.11802 -4650.0781 3537.1206 -1012.6766 -16474.678 -529.11802 0 Loop time of 3.13846 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 = max force evaluations Energy initial, next-to-last, final = -522.612029503 -529.118024256 -529.118024256 Force two-norm initial, final = 2491.27 13.8707 Force max component initial, final = 1804.33 12.9519 Final line search alpha, max atom move = 9.40448e-08 1.21806e-06 Iterations, force evaluations = 525 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4575 | 2.4575 | 2.4575 | 0.0 | 78.30 Neigh | 0.26753 | 0.26753 | 0.26753 | 0.0 | 8.52 Comm | 0.11429 | 0.11429 | 0.11429 | 0.0 | 3.64 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.0038314 | 0.0038314 | 0.0038314 | 0.0 | 0.12 Other | | 0.2952 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 806 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 : 268699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268699 -528.28221 -528.28221 3198.1985 14158.239 7861.5499 -12425.193 -528.28221 0 268700 -528.28221 -528.28221 11695.374 17529.845 11156.624 6399.653 -528.28221 0 268800 -528.28358 -528.28358 4587.1016 35040.186 -13201.763 -8077.1189 -528.28358 0 268900 -528.28445 -528.28445 -20028.78 -26940.625 30380.492 -63526.209 -528.28445 0 269000 -528.28453 -528.28453 8342.71 13236.864 12198.265 -406.99935 -528.28453 0 269042 -528.28464 -528.28464 -31611.829 -3955.1117 -2142.397 -88737.979 -528.28464 0 Loop time of 1.92004 on 1 procs for 343 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.282213976 -528.284635904 -528.284635904 Force two-norm initial, final = 16.3038 72.4554 Force max component initial, final = 11.1295 69.7712 Final line search alpha, max atom move = 3.49916e-08 2.44141e-06 Iterations, force evaluations = 343 6296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5179 | 1.5179 | 1.5179 | 0.0 | 79.06 Neigh | 0.15462 | 0.15462 | 0.15462 | 0.0 | 8.05 Comm | 0.068489 | 0.068489 | 0.068489 | 0.0 | 3.57 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.0024037 | 0.0024037 | 0.0024037 | 0.0 | 0.13 Other | | 0.1765 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 490 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 : 269042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269042 -528.29411 -528.29411 -31733.632 -4156.2597 -1968.0291 -89076.606 -528.29411 0 269100 -528.29553 -528.29553 -26430.318 -9151.9446 6647.7158 -76786.726 -528.29553 0 269173 -528.29574 -528.29574 -22088.958 4081.0964 -2902.611 -67445.359 -528.29574 0 Loop time of 0.716833 on 1 procs for 131 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.294106758 -528.295737249 -528.295737249 Force two-norm initial, final = 72.7137 55.4555 Force max component initial, final = 70.0344 53.0359 Final line search alpha, max atom move = 4.6033e-08 2.44141e-06 Iterations, force evaluations = 131 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57033 | 0.57033 | 0.57033 | 0.0 | 79.56 Neigh | 0.05344 | 0.05344 | 0.05344 | 0.0 | 7.46 Comm | 0.025445 | 0.025445 | 0.025445 | 0.0 | 3.55 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.12 Other | | 0.06673 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 170 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 : 269173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269173 -528.27648 -528.27648 -22147.624 3775.0952 -2755.946 -67462.021 -528.27648 0 269200 -528.27682 -528.27682 -22945.865 -8547.6307 8465.5172 -68755.483 -528.27682 0 269300 -528.27803 -528.27803 -206222.57 -95764.876 -48842.061 -474060.76 -528.27803 0 269400 -528.28165 -528.28165 -2401.8669 1635.1999 13017.745 -21858.545 -528.28165 0 269412 -528.28166 -528.28166 -30014.248 4794.0578 -11965.139 -82871.664 -528.28166 0 Loop time of 1.28982 on 1 procs for 239 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.276481296 -528.281661254 -528.281661254 Force two-norm initial, final = 55.4481 67.604 Force max component initial, final = 53.0475 65.2004 Final line search alpha, max atom move = 3.74447e-08 2.44141e-06 Iterations, force evaluations = 239 4239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0269 | 1.0269 | 1.0269 | 0.0 | 79.61 Neigh | 0.09497 | 0.09497 | 0.09497 | 0.0 | 7.36 Comm | 0.045856 | 0.045856 | 0.045856 | 0.0 | 3.56 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.0015583 | 0.0015583 | 0.0015583 | 0.0 | 0.12 Other | | 0.1205 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 299 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 : 269412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269412 -529.10595 -529.10595 849555.12 241266.73 462572.56 1844826.1 -529.10595 0 269500 -529.11644 -529.11644 -1161.8029 1849.0744 13133.175 -18467.658 -529.11644 0 269600 -529.11665 -529.11665 -21751.603 18295.922 -19794.833 -63755.899 -529.11665 0 269619 -529.11666 -529.11666 -29013.374 -1840.9935 -5064.5928 -80134.535 -529.11666 0 Loop time of 1.11115 on 1 procs for 207 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.105949346 -529.116661631 -529.116661631 Force two-norm initial, final = 1594.88 64.345 Force max component initial, final = 1451.3 63.0435 Final line search alpha, max atom move = 3.87257e-08 2.44141e-06 Iterations, force evaluations = 207 3754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90147 | 0.90147 | 0.90147 | 0.0 | 81.13 Neigh | 0.064568 | 0.064568 | 0.064568 | 0.0 | 5.81 Comm | 0.038791 | 0.038791 | 0.038791 | 0.0 | 3.49 Output | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.00 Modify | 0.0014291 | 0.0014291 | 0.0014291 | 0.0 | 0.13 Other | | 0.1049 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 204 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 : 269619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269619 -528.18106 -528.18106 -26777.036 -1480.3957 -3750.7607 -75099.953 -528.18106 0 269649 -528.18121 -528.18121 -31724.328 -10232.753 1173.7841 -86114.014 -528.18121 0 Loop time of 0.157753 on 1 procs for 30 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.181059363 -528.181207914 -528.181207914 Force two-norm initial, final = 60.3876 69.3891 Force max component initial, final = 59.0824 67.7485 Final line search alpha, max atom move = 3.60363e-08 2.44141e-06 Iterations, force evaluations = 30 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12772 | 0.12772 | 0.12772 | 0.0 | 80.96 Neigh | 0.009227 | 0.009227 | 0.009227 | 0.0 | 5.85 Comm | 0.0055351 | 0.0055351 | 0.0055351 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.14 Other | | 0.01506 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 28 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 : 269649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269649 -528.11354 -528.11354 -31473.497 -10367.042 1332.8616 -85386.31 -528.11354 0 269700 -528.11357 -528.11357 20877.797 13545.886 18471.321 30616.184 -528.11357 0 269800 -528.11369 -528.11369 -30628.091 -1190.8253 -7380.1093 -83313.337 -528.11369 0 269857 -528.11375 -528.11375 -29071.757 -9624.5307 2399.0524 -79989.793 -528.11375 0 Loop time of 1.25203 on 1 procs for 208 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.113536776 -528.113747671 -528.113747671 Force two-norm initial, final = 68.8416 67.1386 Force max component initial, final = 67.1758 62.9318 Final line search alpha, max atom move = 3.87945e-08 2.44141e-06 Iterations, force evaluations = 208 3993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98424 | 0.98424 | 0.98424 | 0.0 | 78.61 Neigh | 0.10421 | 0.10421 | 0.10421 | 0.0 | 8.32 Comm | 0.045222 | 0.045222 | 0.045222 | 0.0 | 3.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.0015271 | 0.0015271 | 0.0015271 | 0.0 | 0.12 Other | | 0.1168 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 316 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 : 269857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269857 -528.04428 -528.04428 -28652.561 -9620.9301 2622.0503 -78958.803 -528.04428 0 269900 -528.0443 -528.0443 -36258.126 -7458.5357 -5600.6561 -95715.185 -528.0443 0 270000 -528.04482 -528.04482 -26440.798 -4749.1962 -785.09294 -73788.105 -528.04482 0 270100 -528.0449 -528.0449 -32479.212 -6280.5701 -4039.0236 -87118.042 -528.0449 0 270200 -528.04496 -528.04496 -50273.366 -13767.686 -10543.665 -126508.75 -528.04496 0 270300 -528.04499 -528.04499 7280.9051 10510.649 10350.277 981.7888 -528.04499 0 270379 -528.04502 -528.04502 -31714.669 -5953.2655 -3812.6811 -85378.059 -528.04502 0 Loop time of 3.10216 on 1 procs for 522 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.044276099 -528.045020135 -528.045020204 Force two-norm initial, final = 66.3808 69.7812 Force max component initial, final = 62.1204 67.1767 Final line search alpha, max atom move = 3.54314e-08 2.38017e-06 Iterations, force evaluations = 522 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4349 | 2.4349 | 2.4349 | 0.0 | 78.49 Neigh | 0.26512 | 0.26512 | 0.26512 | 0.0 | 8.55 Comm | 0.11107 | 0.11107 | 0.11107 | 0.0 | 3.58 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.0037527 | 0.0037527 | 0.0037527 | 0.0 | 0.12 Other | | 0.2872 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 822 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 : 270379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270379 -527.97875 -527.97875 -31329.066 -5993.5297 -3625.5042 -84368.163 -527.97875 0 270400 -527.97876 -527.97876 -28086.707 -4475.796 -2601.8715 -77182.455 -527.97876 0 270500 -527.97883 -527.97883 -32373.351 -6322.0454 -4148.247 -86649.761 -527.97883 0 270600 -527.9789 -527.9789 832.63958 7678.9496 7892.922 -13073.953 -527.9789 0 270700 -527.97895 -527.97895 -32126.81 -6247.6766 -4079.353 -86053.401 -527.97895 0 270778 -527.97899 -527.97899 -27500.782 -4299.956 -2411.1692 -75791.22 -527.97899 0 Loop time of 2.41561 on 1 procs for 399 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 = -527.978745424 -527.978989243 -527.978989243 Force two-norm initial, final = 69.0096 65.9892 Force max component initial, final = 66.381 59.6345 Final line search alpha, max atom move = 4.09395e-08 2.44141e-06 Iterations, force evaluations = 399 7744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8931 | 1.8931 | 1.8931 | 0.0 | 78.37 Neigh | 0.20654 | 0.20654 | 0.20654 | 0.0 | 8.55 Comm | 0.087663 | 0.087663 | 0.087663 | 0.0 | 3.63 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.0030291 | 0.0030291 | 0.0030291 | 0.0 | 0.13 Other | | 0.2253 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 624 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 : 270778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270778 -527.71849 -527.71849 -872701.49 -1731516 -304391.11 -582197.36 -527.71849 0 270800 -527.98053 -527.98053 300800.13 -782006.43 1187462.8 496943.99 -527.98053 0 270841 -527.99708 -527.99708 -503657.93 -411042.88 133916.43 -1233847.3 -527.99708 0 Loop time of 0.288927 on 1 procs for 63 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.71848776 -527.997084082 -527.997084082 Force two-norm initial, final = 1470.3 1055.54 Force max component initial, final = 1362.39 970.448 Final line search alpha, max atom move = 1.0063e-08 9.76562e-06 Iterations, force evaluations = 63 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22946 | 0.22946 | 0.22946 | 0.0 | 79.42 Neigh | 0.022172 | 0.022172 | 0.022172 | 0.0 | 7.67 Comm | 0.010147 | 0.010147 | 0.010147 | 0.0 | 3.51 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.12 Other | | 0.02678 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 70 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270841 -527.86909 -527.86909 -563996.41 -535135.3 112338.76 -1269192.7 -527.86909 0 270900 -527.87066 -527.87066 -28279.082 -23005.19 17060.759 -78892.816 -527.87066 0 271000 -527.87074 -527.87074 -32266.924 -4701.671 -4652.3305 -87446.771 -527.87074 0 271100 -527.87681 -527.87681 -380450.72 -208157.91 -79262.097 -853932.16 -527.87681 0 271200 -527.88136 -527.88136 -20213.689 -10047.791 5777.3045 -56370.58 -527.88136 0 271300 -527.88162 -527.88162 -26790.144 -4175.0462 -6214.7956 -69980.591 -527.88162 0 271374 -527.88166 -527.88166 -4507.3885 3351.3763 3823.6755 -20697.217 -527.88166 0 Loop time of 3.06781 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 = max force evaluations Energy initial, next-to-last, final = -527.869090433 -527.881660327 -527.881661123 Force two-norm initial, final = 1105.54 19.2482 Force max component initial, final = 998.309 16.3055 Final line search alpha, max atom move = 2.23055e-08 3.63701e-07 Iterations, force evaluations = 533 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4169 | 2.4169 | 2.4169 | 0.0 | 78.78 Neigh | 0.25367 | 0.25367 | 0.25367 | 0.0 | 8.27 Comm | 0.10977 | 0.10977 | 0.10977 | 0.0 | 3.58 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.0037677 | 0.0037677 | 0.0037677 | 0.0 | 0.12 Other | | 0.2836 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 789 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 : 271374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271374 -527.85061 -527.85061 -4239.6749 3341.153 3930.0766 -19990.254 -527.85061 0 271400 -527.85065 -527.85065 -4999.5082 3127.1785 3554.6231 -21680.326 -527.85065 0 271500 -527.85076 -527.85076 855.09839 5540.1128 5745.0903 -8719.908 -527.85076 0 271600 -527.85086 -527.85086 -28075.508 -6654.5128 -4801.9798 -72770.032 -527.85086 0 271700 -527.85094 -527.85094 -12785.104 -254.50544 813.14596 -38913.952 -527.85094 0 271800 -527.85106 -527.85106 14034.915 11133.988 10495.328 20475.429 -527.85106 0 271883 -527.85114 -527.85114 -30972.046 -7901.1415 -5861.2236 -79153.774 -527.85114 0 Loop time of 3.02877 on 1 procs for 509 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.850607524 -527.851136501 -527.851137512 Force two-norm initial, final = 18.7881 64.125 Force max component initial, final = 15.7442 62.3443 Final line search alpha, max atom move = 9.85377e-08 6.14326e-06 Iterations, force evaluations = 509 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3823 | 2.3823 | 2.3823 | 0.0 | 78.66 Neigh | 0.25651 | 0.25651 | 0.25651 | 0.0 | 8.47 Comm | 0.10811 | 0.10811 | 0.10811 | 0.0 | 3.57 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.0037267 | 0.0037267 | 0.0037267 | 0.0 | 0.12 Other | | 0.278 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 802 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 : 271883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271883 -528.06066 -528.06066 4499260.2 10523386 378234.33 2596160.5 -528.06066 0 271900 -528.88146 -528.88146 187943.29 -298751.01 504768.91 357811.96 -528.88146 0 272000 -528.88566 -528.88566 -10680.671 -23870.921 4214.3653 -12385.457 -528.88566 0 272100 -528.88574 -528.88574 -29.912172 8257.5275 -321.7651 -8025.4989 -528.88574 0 272200 -528.88592 -528.88592 -8446.2962 -21497.23 4598.2542 -8439.9127 -528.88592 0 272300 -528.88608 -528.88608 2576.495 19591.756 -2598.9962 -9263.2749 -528.88608 0 272394 -528.8863 -528.8863 2077.0965 8740.413 465.1434 -2974.2671 -528.8863 0 Loop time of 2.92459 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 = max force evaluations Energy initial, next-to-last, final = -528.060660377 -528.886298954 -528.886299081 Force two-norm initial, final = 8654.16 13.173 Force max component initial, final = 8288.5 6.8848 Final line search alpha, max atom move = 8.99234e-08 6.19104e-07 Iterations, force evaluations = 511 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3656 | 2.3656 | 2.3656 | 0.0 | 80.89 Neigh | 0.18043 | 0.18043 | 0.18043 | 0.0 | 6.17 Comm | 0.10151 | 0.10151 | 0.10151 | 0.0 | 3.47 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.00 Modify | 0.0036216 | 0.0036216 | 0.0036216 | 0.0 | 0.12 Other | | 0.2733 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 573 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 : 272394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272394 -527.83197 -527.83197 3526.5347 11636.576 722.50818 -1779.4805 -527.83197 0 272400 -527.83197 -527.83197 -33319.823 -2089.4513 -14614.076 -83255.943 -527.83197 0 272500 -527.8325 -527.8325 -1959.4147 4716.7409 3118.5342 -13713.519 -527.8325 0 272600 -527.83251 -527.83251 -3705.6497 4784.0925 1673.185 -17574.227 -527.83251 0 272700 -527.83254 -527.83254 629.83715 5787.2163 4072.037 -7969.7419 -527.83254 0 272800 -527.83257 -527.83257 -651.38421 12088.93 -3365.8555 -10677.227 -527.83257 0 272900 -527.8326 -527.8326 2711.5964 4688.26 6802.5254 -3355.996 -527.8326 0 272920 -527.83275 -527.83275 -35806.476 -2378.1435 -16680.042 -88361.241 -527.83275 0 Loop time of 3.00108 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 = max force evaluations Energy initial, next-to-last, final = -527.83196638 -527.832750615 -527.832750615 Force two-norm initial, final = 9.75991 72.8834 Force max component initial, final = 9.16734 69.6217 Final line search alpha, max atom move = 3.50667e-08 2.4414e-06 Iterations, force evaluations = 526 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3565 | 2.3565 | 2.3565 | 0.0 | 78.52 Neigh | 0.25122 | 0.25122 | 0.25122 | 0.0 | 8.37 Comm | 0.10884 | 0.10884 | 0.10884 | 0.0 | 3.63 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.0036597 | 0.0036597 | 0.0036597 | 0.0 | 0.12 Other | | 0.2807 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 791 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 : 272920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272920 -527.84355 -527.84355 -35776.396 -2243.7923 -16726.918 -88358.478 -527.84355 0 273000 -527.84362 -527.84362 -20391.42 -4066.3525 -2723.7424 -54384.164 -527.84362 0 273100 -527.84374 -527.84374 -1530.1144 3922.7942 4039.5759 -12552.713 -527.84374 0 273200 -527.84383 -527.84383 -3681.7629 653.83045 5594.1575 -17293.277 -527.84383 0 273300 -527.84394 -527.84394 -22463.439 -5044.6758 -3583.5057 -58762.137 -527.84394 0 273400 -527.8441 -527.8441 -24794.287 -6139.5619 -4438.577 -63804.721 -527.8441 0 273434 -527.84411 -527.84411 -6221.8716 1762.5312 2264.6522 -22692.798 -527.84411 0 Loop time of 3.02235 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.843545615 -527.844113545 -527.844114878 Force two-norm initial, final = 72.8837 18.9996 Force max component initial, final = 69.6176 17.8817 Final line search alpha, max atom move = 1.72799e-08 3.08995e-07 Iterations, force evaluations = 514 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3526 | 2.3526 | 2.3526 | 0.0 | 77.84 Neigh | 0.27535 | 0.27535 | 0.27535 | 0.0 | 9.11 Comm | 0.11058 | 0.11058 | 0.11058 | 0.0 | 3.66 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.003727 | 0.003727 | 0.003727 | 0.0 | 0.12 Other | | 0.28 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 870 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 : 273434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273434 -527.86894 -527.86894 -6318.705 1778.7979 2171.5989 -22906.512 -527.86894 0 273500 -527.86895 -527.86895 -1980.0194 3552.2153 3805.0506 -13297.324 -527.86895 0 273600 -527.86897 -527.86897 -13137.221 -1197.6995 -236.20893 -37977.756 -527.86897 0 273700 -527.869 -527.869 -3671.2711 2810.3836 3182.3232 -17006.52 -527.869 0 273800 -527.86904 -527.86904 -2745.5152 3192.6427 3502.7714 -14931.96 -527.86904 0 273900 -527.8691 -527.8691 -28184.709 -7030.2434 -6307.9717 -71215.913 -527.8691 0 273933 -527.86913 -527.86913 13239.515 9889.5447 9320.1775 20508.821 -527.86913 0 Loop time of 2.97346 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.868940607 -527.869125623 -527.869125921 Force two-norm initial, final = 19.1526 20.3983 Force max component initial, final = 18.0497 16.161 Final line search alpha, max atom move = 3.00082e-07 4.84965e-06 Iterations, force evaluations = 499 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3179 | 2.3179 | 2.3179 | 0.0 | 77.95 Neigh | 0.2696 | 0.2696 | 0.2696 | 0.0 | 9.07 Comm | 0.10823 | 0.10823 | 0.10823 | 0.0 | 3.64 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.0036228 | 0.0036228 | 0.0036228 | 0.0 | 0.12 Other | | 0.2741 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 866 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 : 273933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273933 -527.91001 -527.91001 12993.412 9783.264 9175.6459 20021.325 -527.91001 0 274000 -527.91014 -527.91014 -42716.038 -13775.204 -11169.013 -103203.9 -527.91014 0 274100 -527.91017 -527.91017 -3007.7928 2967.4393 3298.3341 -15289.152 -527.91017 0 274200 -527.91019 -527.91019 -2769.3493 3063.7099 3375.0397 -14746.798 -527.91019 0 274224 -527.91019 -527.91019 -2736.8442 3077.4554 3386.8613 -14674.849 -527.91019 0 Loop time of 1.71718 on 1 procs for 291 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.910010312 -527.910193437 -527.910193437 Force two-norm initial, final = 20.0233 12.4846 Force max component initial, final = 15.7768 11.5642 Final line search alpha, max atom move = 1.05558e-07 1.2207e-06 Iterations, force evaluations = 291 5712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3248 | 1.3248 | 1.3248 | 0.0 | 77.15 Neigh | 0.16799 | 0.16799 | 0.16799 | 0.0 | 9.78 Comm | 0.063626 | 0.063626 | 0.063626 | 0.0 | 3.71 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.0020905 | 0.0020905 | 0.0020905 | 0.0 | 0.12 Other | | 0.1586 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 534 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 : 274224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274224 -528.88857 -528.88857 -1319287.7 -566116.82 -466883.48 -2924862.9 -528.88857 0 274300 -528.917 -528.917 -14622.023 -1484.6925 -1619.6082 -40761.768 -528.917 0 274400 -528.91704 -528.91704 -21193.162 -8806.0332 679.194 -55452.646 -528.91704 0 274500 -528.91708 -528.91708 1342.0828 3299.7277 6255.0932 -5528.5723 -528.91708 0 274600 -528.91709 -528.91709 -1241.6027 3592.0769 3901.1238 -11218.009 -528.91709 0 274700 -528.91712 -528.91712 -3273.1535 2654.3718 3217.2683 -15691.1 -528.91712 0 274751 -528.91718 -528.91718 -9974.7152 -69.70808 629.7416 -30484.179 -528.91718 0 Loop time of 2.95749 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.888574559 -528.917174932 -528.917175249 Force two-norm initial, final = 2505.78 24.4642 Force max component initial, final = 2304.86 24.0233 Final line search alpha, max atom move = 4.45809e-08 1.07098e-06 Iterations, force evaluations = 527 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3168 | 2.3168 | 2.3168 | 0.0 | 78.34 Neigh | 0.25479 | 0.25479 | 0.25479 | 0.0 | 8.61 Comm | 0.10766 | 0.10766 | 0.10766 | 0.0 | 3.64 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.0037029 | 0.0037029 | 0.0037029 | 0.0 | 0.13 Other | | 0.2744 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 826 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 : 274751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274751 -528.02768 -528.02768 -9594.6437 210.21122 869.95912 -29864.101 -528.02768 0 274800 -528.02813 -528.02813 -26995.676 -10651.331 -2472.068 -67863.629 -528.02813 0 274860 -528.02814 -528.02814 -3144.1665 2857.3284 2975.1615 -15264.989 -528.02814 0 Loop time of 0.644555 on 1 procs for 109 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.027681389 -528.028141069 -528.028141069 Force two-norm initial, final = 23.9902 12.7095 Force max component initial, final = 23.5344 12.0308 Final line search alpha, max atom move = 1.01465e-07 1.2207e-06 Iterations, force evaluations = 109 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48757 | 0.48757 | 0.48757 | 0.0 | 75.64 Neigh | 0.075658 | 0.075658 | 0.075658 | 0.0 | 11.74 Comm | 0.02279 | 0.02279 | 0.02279 | 0.0 | 3.54 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.11 Other | | 0.05782 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 182 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274860 -528.09605 -528.09605 -3261.4462 3020.1473 2813.499 -15617.985 -528.09605 0 274900 -528.09605 -528.09605 -2508.9791 3337.6811 3087.8992 -13952.518 -528.09605 0 275000 -528.09608 -528.09608 -34783.878 -9626.6112 -9360.0607 -85364.963 -528.09608 0 275100 -528.09609 -528.09609 -2164.9749 3255.0034 3405.2853 -13155.214 -528.09609 0 275200 -528.09614 -528.09614 -3479.6719 2622.729 2976.3307 -16038.075 -528.09614 0 275260 -528.09615 -528.09615 -3408.7339 2653.3678 2994.1728 -15873.742 -528.09615 0 Loop time of 2.35593 on 1 procs for 400 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.096048892 -528.096147401 -528.096147401 Force two-norm initial, final = 12.9883 13.1646 Force max component initial, final = 12.3087 12.5106 Final line search alpha, max atom move = 9.75738e-08 1.2207e-06 Iterations, force evaluations = 400 7841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8252 | 1.8252 | 1.8252 | 0.0 | 77.47 Neigh | 0.22419 | 0.22419 | 0.22419 | 0.0 | 9.52 Comm | 0.08687 | 0.08687 | 0.08687 | 0.0 | 3.69 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.0028558 | 0.0028558 | 0.0028558 | 0.0 | 0.12 Other | | 0.2167 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 726 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 : 275260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275260 -528.16293 -528.16293 -3128.0633 3140.1203 2894.2354 -15418.546 -528.16293 0 275289 -528.16293 -528.16293 -2914.4937 3230.1819 2972.1886 -14945.852 -528.16293 0 Loop time of 0.186421 on 1 procs for 29 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.162930452 -528.162930455 -528.162930455 Force two-norm initial, final = 12.8833 12.5456 Force max component initial, final = 12.1518 11.7792 Final line search alpha, max atom move = 1.03632e-07 1.2207e-06 Iterations, force evaluations = 29 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13203 | 0.13203 | 0.13203 | 0.0 | 70.82 Neigh | 0.031093 | 0.031093 | 0.031093 | 0.0 | 16.68 Comm | 0.0074081 | 0.0074081 | 0.0074081 | 0.0 | 3.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.11 Other | | 0.01569 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 102 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 : 275289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275289 -528.2199 -528.2199 -3002.6438 3530.3786 2874.3406 -15412.651 -528.2199 0 275300 -528.2199 -528.2199 138.34752 4850.0841 4025.6806 -8460.7222 -528.2199 0 275400 -528.21993 -528.21993 -3616.5705 2848.7571 3052.5417 -16751.01 -528.21993 0 275500 -528.21997 -528.21997 -2825.3734 3081.1448 3423.2393 -14980.504 -528.21997 0 275600 -528.22017 -528.22017 -3037.6145 3227.6391 2972.5601 -15313.043 -528.22017 0 275700 -528.22023 -528.22023 -3053.4216 3277.1417 2874.7862 -15312.193 -528.22023 0 275792 -528.22034 -528.22034 -2294.2284 3381.7694 3303.2822 -13567.737 -528.22034 0 Loop time of 3.08892 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.219900055 -528.22034191 -528.22034191 Force two-norm initial, final = 12.9356 11.507 Force max component initial, final = 12.1471 10.6941 Final line search alpha, max atom move = 1.14147e-07 1.2207e-06 Iterations, force evaluations = 503 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3629 | 2.3629 | 2.3629 | 0.0 | 76.50 Neigh | 0.31926 | 0.31926 | 0.31926 | 0.0 | 10.34 Comm | 0.11629 | 0.11629 | 0.11629 | 0.0 | 3.76 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.0037947 | 0.0037947 | 0.0037947 | 0.0 | 0.12 Other | | 0.2866 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 1025 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275792 -528.26028 -528.26028 -2259.6203 3745.2901 3210.4719 -13734.623 -528.26028 0 275800 -528.26028 -528.26028 7241.4656 7725.2216 6705.4082 7293.7671 -528.26028 0 275900 -528.26046 -528.26046 -2426.8879 3662.1521 3036.7202 -13979.536 -528.26046 0 276000 -528.26047 -528.26047 -8353.9746 -13956.995 16164.663 -27269.592 -528.26047 0 276100 -528.26049 -528.26049 -18232.485 -3920.4578 -1828.9737 -48948.023 -528.26049 0 276200 -528.2607 -528.2607 -35189.778 3144.6231 -22751.05 -85962.908 -528.2607 0 276300 -528.26073 -528.26073 -33378.717 -93.15906 -17736.842 -82306.151 -528.26073 0 276307 -528.26074 -528.26074 -39570.757 -7199.9149 -15614.805 -95897.552 -528.26074 0 Loop time of 3.21693 on 1 procs for 515 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.260277777 -528.260737918 -528.260738331 Force two-norm initial, final = 11.6875 78.766 Force max component initial, final = 10.8254 75.5923 Final line search alpha, max atom move = 8.52784e-07 6.44639e-05 Iterations, force evaluations = 515 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4728 | 2.4728 | 2.4728 | 0.0 | 76.87 Neigh | 0.31416 | 0.31416 | 0.31416 | 0.0 | 9.77 Comm | 0.1202 | 0.1202 | 0.1202 | 0.0 | 3.74 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.0040014 | 0.0040014 | 0.0040014 | 0.0 | 0.12 Other | | 0.3057 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 964 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 : 276307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276307 -528.27762 -528.27762 -38929.593 -6485.0845 -15709.065 -94594.628 -528.27762 0 276400 -528.27772 -528.27772 -25173.35 -14622.142 2380.4819 -63278.389 -528.27772 0 276500 -528.27981 -528.27981 -5494.9261 2694.9839 -71.1118 -19108.65 -528.27981 0 276540 -528.27982 -528.27982 -4588.6344 4462.2817 -1143.1216 -17085.063 -528.27982 0 Loop time of 1.31922 on 1 procs for 233 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.277618552 -528.27981764 -528.27981764 Force two-norm initial, final = 77.7548 14.4408 Force max component initial, final = 74.5639 13.4739 Final line search alpha, max atom move = 9.05973e-08 1.2207e-06 Iterations, force evaluations = 233 4414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0253 | 1.0253 | 1.0253 | 0.0 | 77.72 Neigh | 0.11884 | 0.11884 | 0.11884 | 0.0 | 9.01 Comm | 0.048949 | 0.048949 | 0.048949 | 0.0 | 3.71 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.0016479 | 0.0016479 | 0.0016479 | 0.0 | 0.12 Other | | 0.1244 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 386 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 : 276540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276540 -528.08653 -528.08653 11020156 4771376.3 3940462.4 24348630 -528.08653 0 276600 -529.19283 -529.19283 -532465.3 -222366.66 -188399.83 -1186629.4 -529.19283 0 276700 -530.19191 -530.19191 -474334.29 -199007.02 -169042.23 -1054953.6 -530.19191 0 276800 -530.19277 -530.19277 -30706.565 -5489.7575 -13363.338 -73266.6 -530.19277 0 276900 -530.19328 -530.19328 -34256.163 -13168.548 -8228.4816 -81371.461 -530.19328 0 276910 -530.19328 -530.19328 -33411.434 -12809.186 -7922.4053 -79502.711 -530.19328 0 Loop time of 2.03539 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 = -528.086525734 -530.1932776 -530.1932776 Force two-norm initial, final = 20809.6 68.2994 Force max component initial, final = 19200.5 62.7025 Final line search alpha, max atom move = 3.89364e-08 2.44141e-06 Iterations, force evaluations = 370 6616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5643 | 1.5643 | 1.5643 | 0.0 | 76.86 Neigh | 0.19951 | 0.19951 | 0.19951 | 0.0 | 9.80 Comm | 0.076406 | 0.076406 | 0.076406 | 0.0 | 3.75 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.002584 | 0.002584 | 0.002584 | 0.0 | 0.13 Other | | 0.1925 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 629 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 : 276910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276910 -528.22814 -528.22814 -26388.767 -9683.719 -5364.3663 -64118.216 -528.22814 0 276983 -528.22823 -528.22823 -23149.987 18104.695 -30954.893 -56599.763 -528.22823 0 Loop time of 0.419226 on 1 procs for 73 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 = -528.228138534 -528.228230497 -528.228230497 Force two-norm initial, final = 54.4071 57.7539 Force max component initial, final = 50.5754 44.6451 Final line search alpha, max atom move = 5.46848e-08 2.44141e-06 Iterations, force evaluations = 73 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.322 | 0.322 | 0.322 | 0.0 | 76.81 Neigh | 0.041312 | 0.041312 | 0.041312 | 0.0 | 9.85 Comm | 0.015901 | 0.015901 | 0.015901 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.13 Other | | 0.03948 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3470 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 130 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 : 276983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276983 -527.85034 -527.85034 -164595.97 -8339.4292 -343124.13 -142324.35 -527.85034 0 277000 -528.08109 -528.08109 -2312421.2 -576407.56 -2962538.1 -3398318 -528.08109 0 277100 -528.24036 -528.24036 -334681.91 -413458.57 247194.45 -837781.6 -528.24036 0 277200 -529.26814 -529.26814 -242541.2 -133051.65 -473579.78 -120992.18 -529.26814 0 277300 -529.27775 -529.27775 -87199.478 -3223.1933 -184077.71 -74297.535 -529.27775 0 277400 -529.28037 -529.28037 -169047.99 -84083.636 -51457.074 -371603.26 -529.28037 0 277500 -529.28188 -529.28188 -32401.415 -17685.221 -16562.701 -62956.322 -529.28188 0 277564 -529.28266 -529.28266 -9795.3879 11033.741 -66030.121 25610.216 -529.28266 0 Loop time of 3.04982 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 = max force evaluations Energy initial, next-to-last, final = -527.850338454 -529.282652665 -529.282655379 Force two-norm initial, final = 582.426 60.3534 Force max component initial, final = 270.651 52.0848 Final line search alpha, max atom move = 1.42924e-08 7.44419e-07 Iterations, force evaluations = 581 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4083 | 2.4083 | 2.4083 | 0.0 | 78.97 Neigh | 0.23072 | 0.23072 | 0.23072 | 0.0 | 7.57 Comm | 0.11175 | 0.11175 | 0.11175 | 0.0 | 3.66 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.0040023 | 0.0040023 | 0.0040023 | 0.0 | 0.13 Other | | 0.2949 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 734 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 : 277564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277564 -528.06729 -528.06729 23428.302 17241.306 6869.221 46174.38 -528.06729 0 277600 -528.06758 -528.06758 -16687.767 -12450.547 4998.9513 -42611.707 -528.06758 0 277653 -528.06759 -528.06759 -5897.1191 1128.1276 -217.74686 -18601.738 -528.06759 0 Loop time of 0.552959 on 1 procs for 89 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.067290148 -528.067587442 -528.067587442 Force two-norm initial, final = 40.5569 15.9547 Force max component initial, final = 36.4247 14.6743 Final line search alpha, max atom move = 8.31862e-08 1.2207e-06 Iterations, force evaluations = 89 1747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4343 | 0.4343 | 0.4343 | 0.0 | 78.54 Neigh | 0.043393 | 0.043393 | 0.043393 | 0.0 | 7.85 Comm | 0.020326 | 0.020326 | 0.020326 | 0.0 | 3.68 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.13 Other | | 0.0542 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 130 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 : 277653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277653 -527.95366 -527.95366 -5525.7379 1096.4649 -130.37689 -17543.302 -527.95366 0 277672 -527.95367 -527.95367 -6122.8587 -814.52282 1338.6133 -18892.666 -527.95367 0 Loop time of 0.126402 on 1 procs for 19 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 = -527.953664808 -527.95366641 -527.95366641 Force two-norm initial, final = 15.1795 16.1499 Force max component initial, final = 13.8393 14.9038 Final line search alpha, max atom move = 8.19055e-08 1.2207e-06 Iterations, force evaluations = 19 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099511 | 0.099511 | 0.099511 | 0.0 | 78.73 Neigh | 0.0097508 | 0.0097508 | 0.0097508 | 0.0 | 7.71 Comm | 0.0046573 | 0.0046573 | 0.0046573 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.12 Other | | 0.01233 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 30 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 : 277672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277672 -527.82604 -527.82604 -5722.1579 -890.25691 1444.4013 -17720.618 -527.82604 0 277700 -527.82613 -527.82613 -38437.521 -14944.089 -10321.835 -90046.638 -527.82613 0 277800 -527.82616 -527.82616 -36199.832 -25826.757 2484.9699 -85257.71 -527.82616 0 277886 -527.82617 -527.82617 -6907.9572 1163.7532 -1704.7661 -20182.859 -527.82617 0 Loop time of 1.23932 on 1 procs for 214 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.826039158 -527.826171573 -527.826171573 Force two-norm initial, final = 15.3074 16.5676 Force max component initial, final = 13.9792 15.922 Final line search alpha, max atom move = 7.66678e-08 1.2207e-06 Iterations, force evaluations = 214 4155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97316 | 0.97316 | 0.97316 | 0.0 | 78.52 Neigh | 0.10166 | 0.10166 | 0.10166 | 0.0 | 8.20 Comm | 0.045157 | 0.045157 | 0.045157 | 0.0 | 3.64 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.0015182 | 0.0015182 | 0.0015182 | 0.0 | 0.12 Other | | 0.1178 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 324 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 : 277886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277886 -527.69027 -527.69027 -6589.6684 903.47171 -1642.6484 -19029.828 -527.69027 0 277900 -527.69027 -527.69027 -6816.1444 -4947.0249 4069.2523 -19570.661 -527.69027 0 277972 -527.69028 -527.69028 -7279.0316 1937.1917 -3281.8595 -20492.427 -527.69028 0 Loop time of 0.529115 on 1 procs for 86 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.690267377 -527.690280258 -527.690280258 Force two-norm initial, final = 15.6864 17.1805 Force max component initial, final = 15.0123 16.1662 Final line search alpha, max atom move = 7.55096e-08 1.2207e-06 Iterations, force evaluations = 86 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41803 | 0.41803 | 0.41803 | 0.0 | 79.00 Neigh | 0.040438 | 0.040438 | 0.040438 | 0.0 | 7.64 Comm | 0.019224 | 0.019224 | 0.019224 | 0.0 | 3.63 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.13 Other | | 0.05074 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 126 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 : 277972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277972 -520.90741 -520.90741 -28805497 -27752799 -41419835 -17243856 -520.90741 0 278000 -525.32839 -525.32839 2249015.6 1132402 3095204.5 2519440.3 -525.32839 0 278100 -525.42219 -525.42219 209900.74 206753.1 379520.37 43428.762 -525.42219 0 278200 -525.42773 -525.42773 -13512.994 2703.7663 17557.025 -60799.773 -525.42773 0 278300 -525.4278 -525.4278 -5617.8907 -2003.5615 -1005.1654 -13844.945 -525.4278 0 278400 -525.4278 -525.4278 -4302.385 -2965.1881 -4515.6692 -5426.2978 -525.4278 0 278493 -525.42781 -525.42781 -13059.813 -8318.0487 -11186.545 -19674.845 -525.42781 0 Loop time of 3.11522 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -520.90741224 -525.427810036 -525.427811521 Force two-norm initial, final = 42227.7 20.8964 Force max component initial, final = 32675.5 15.5174 Final line search alpha, max atom move = 1.7149e-08 2.66107e-07 Iterations, force evaluations = 521 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4223 | 2.4223 | 2.4223 | 0.0 | 77.76 Neigh | 0.27693 | 0.27693 | 0.27693 | 0.0 | 8.89 Comm | 0.11485 | 0.11485 | 0.11485 | 0.0 | 3.69 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.0039883 | 0.0039883 | 0.0039883 | 0.0 | 0.13 Other | | 0.2971 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 853 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 : 278493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278493 -519.77447 -519.77447 -3550526.8 -6559675.2 -2025706.2 -2066199 -519.77447 0 278500 -523.96657 -523.96657 350139.33 410666.4 -1252705.1 1892456.7 -523.96657 0 278600 -525.08123 -525.08123 -1238926.2 -886509.04 -505140.66 -2325128.9 -525.08123 0 278700 -525.14549 -525.14549 -245425.36 247643.05 -94212.769 -889706.35 -525.14549 0 278800 -525.17899 -525.17899 -39450.136 11537.212 19521.209 -149408.83 -525.17899 0 278900 -525.18056 -525.18056 -44964.333 -57502.242 -12839.755 -64551.003 -525.18056 0 279000 -525.18061 -525.18061 3745.6891 8298.1152 5409.8091 -2470.857 -525.18061 0 279070 -529.37129 -529.37129 -325640.71 5368.9207 -147317.5 -834973.54 -529.37129 0 Loop time of 3.96743 on 1 procs for 577 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -519.774472279 -529.371292939 -529.371292941 Force two-norm initial, final = 8722.53 833.379 Force max component initial, final = 5173.76 658.602 Final line search alpha, max atom move = 1.48277e-08 9.76557e-06 Iterations, force evaluations = 577 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.163 | 3.163 | 3.163 | 0.0 | 79.72 Neigh | 0.26862 | 0.26862 | 0.26862 | 0.0 | 6.77 Comm | 0.13604 | 0.13604 | 0.13604 | 0.0 | 3.43 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.0049474 | 0.0049474 | 0.0049474 | 0.0 | 0.12 Other | | 0.3947 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 689 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 : 279070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279070 -527.3357 -527.3357 -391101.1 -120633.04 -185791.98 -866878.26 -527.3357 0 279100 -527.33622 -527.33622 -367.86057 -19208.092 21373.968 -3269.4572 -527.33622 0 279200 -527.3389 -527.3389 -154798.39 -72072.074 -47189.374 -345133.71 -527.3389 0 279300 -527.34041 -527.34041 -17206.709 -8366.9045 -2417.4184 -40835.805 -527.34041 0 279400 -527.34171 -527.34171 -15647.993 24119.569 -33939.702 -37123.846 -527.34171 0 279500 -527.34198 -527.34198 -26855.113 11081.523 -29535.67 -62111.192 -527.34198 0 279556 -527.34305 -527.34305 -30872.638 -33329.176 12728.753 -72017.491 -527.34305 0 Loop time of 3.84926 on 1 procs for 486 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.335703651 -527.343053436 -527.343053436 Force two-norm initial, final = 721.621 65.0722 Force max component initial, final = 683.768 56.8062 Final line search alpha, max atom move = 4.29778e-08 2.44141e-06 Iterations, force evaluations = 486 9051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9431 | 2.9431 | 2.9431 | 0.0 | 76.46 Neigh | 0.33819 | 0.33819 | 0.33819 | 0.0 | 8.79 Comm | 0.1428 | 0.1428 | 0.1428 | 0.0 | 3.71 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.0044723 | 0.0044723 | 0.0044723 | 0.0 | 0.12 Other | | 0.4206 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 650 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 : 279556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279556 -527.21415 -527.21415 -30619.52 -33512.444 12684.659 -71030.774 -527.21415 0 279600 -527.21418 -527.21418 -38361.047 -22545.442 -4614.6637 -87923.033 -527.21418 0 279700 -527.21439 -527.21439 -6022.2554 -5107.6357 3437.556 -16396.686 -527.21439 0 279713 -527.21439 -527.21439 -6002.8158 -5099.0856 3444.3065 -16353.668 -527.21439 0 Loop time of 1.17819 on 1 procs for 157 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.214146579 -527.214388384 -527.214388384 Force two-norm initial, final = 64.4539 14.8015 Force max component initial, final = 56.027 12.8994 Final line search alpha, max atom move = 9.46324e-08 1.2207e-06 Iterations, force evaluations = 157 3008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91764 | 0.91764 | 0.91764 | 0.0 | 77.89 Neigh | 0.11424 | 0.11424 | 0.11424 | 0.0 | 9.70 Comm | 0.037351 | 0.037351 | 0.037351 | 0.0 | 3.17 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.0013278 | 0.0013278 | 0.0013278 | 0.0 | 0.11 Other | | 0.1076 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 260 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 : 279713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279713 -527.10909 -527.10909 -5670.7625 -5085.611 3389.1984 -15315.875 -527.10909 0 279800 -527.10915 -527.10915 -8404.0428 -1670.6038 -2223.5167 -21318.008 -527.10915 0 279900 -527.10916 -527.10916 -8959.3339 -4632.2257 346.76827 -22592.544 -527.10916 0 280000 -527.10918 -527.10918 -5177.1527 -7355.6762 6122.0416 -14297.824 -527.10918 0 280100 -527.10919 -527.10919 -1066.8372 1649.6329 237.31253 -5087.4571 -527.10919 0 280200 -527.1092 -527.1092 -58532.461 -34687.616 -8479.354 -132430.41 -527.1092 0 280214 -527.10921 -527.10921 -8666.4207 -1113.7927 -2990.0005 -21895.469 -527.10921 0 Loop time of 3.66552 on 1 procs for 501 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.109089333 -527.109205581 -527.109205582 Force two-norm initial, final = 14.1166 18.0854 Force max component initial, final = 12.0808 17.2709 Final line search alpha, max atom move = 7.04482e-08 1.2167e-06 Iterations, force evaluations = 501 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8538 | 2.8538 | 2.8538 | 0.0 | 77.86 Neigh | 0.2715 | 0.2715 | 0.2715 | 0.0 | 7.41 Comm | 0.12453 | 0.12453 | 0.12453 | 0.0 | 3.40 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.0045002 | 0.0045002 | 0.0045002 | 0.0 | 0.12 Other | | 0.4111 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 748 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 : 280214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280214 -527.50179 -527.50179 -9036496.1 -1882130.8 -5131681.8 -20095676 -527.50179 0 280300 -528.78907 -528.78907 -92859.174 -30426.568 -39948.056 -208202.9 -528.78907 0 280400 -528.93003 -528.93003 -98359.646 49894.75 -127658.66 -217315.03 -528.93003 0 280500 -528.93028 -528.93028 2566.2464 -2466.533 4960.4037 5204.8685 -528.93028 0 280600 -528.93029 -528.93029 -1344.8213 -684.80848 -11.114683 -3338.5407 -528.93029 0 280700 -528.9303 -528.9303 -5.2470892 -1333.8499 1738.8293 -420.72066 -528.9303 0 280739 -528.9303 -528.9303 -8604.2244 -1520.9286 -4869.3821 -19422.363 -528.9303 0 Loop time of 4.26525 on 1 procs for 525 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.501789386 -528.930298996 -528.930298996 Force two-norm initial, final = 16862.7 16.2477 Force max component initial, final = 15851.2 15.3297 Final line search alpha, max atom move = 7.96237e-08 1.22061e-06 Iterations, force evaluations = 525 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3203 | 3.3203 | 3.3203 | 0.0 | 77.85 Neigh | 0.36116 | 0.36116 | 0.36116 | 0.0 | 8.47 Comm | 0.17483 | 0.17483 | 0.17483 | 0.0 | 4.10 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.0042708 | 0.0042708 | 0.0042708 | 0.0 | 0.10 Other | | 0.4046 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 775 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 : 280739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280739 -519.59525 -519.59525 11134722 2661363 6338569.2 24404234 -519.59525 0 280800 -523.88026 -523.88026 -109516.54 -53388.537 -35112.944 -240048.14 -523.88026 0 280883 -523.88203 -523.88203 -29492.598 -17801.701 -5907.4787 -64768.614 -523.88203 0 Loop time of 0.99254 on 1 procs for 144 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -519.595245296 -523.882028202 -523.882028202 Force two-norm initial, final = 21067.7 57.296 Force max component initial, final = 19260.1 51.1178 Final line search alpha, max atom move = 4.77604e-08 2.44141e-06 Iterations, force evaluations = 144 2431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72844 | 0.72844 | 0.72844 | 0.0 | 73.39 Neigh | 0.096558 | 0.096558 | 0.096558 | 0.0 | 9.73 Comm | 0.048119 | 0.048119 | 0.048119 | 0.0 | 4.85 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.10 Other | | 0.1184 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 232 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 : 280883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280883 -527.28192 -527.28192 15216971 36311288 285377.98 9054248.2 -527.28192 0 280900 -529.01665 -529.01665 -1361628.1 -579308.64 730565.47 -4236141.1 -529.01665 0 281000 -529.05214 -529.05214 7627.1414 -35844.41 14400.444 44325.39 -529.05214 0 281100 -529.05218 -529.05218 -10360.911 -11208.551 -1447.0062 -18427.175 -529.05218 0 281200 -529.0522 -529.0522 -16336.288 23196.337 -14290.714 -57914.486 -529.0522 0 281300 -529.05221 -529.05221 -9389.0829 -1168.5528 -4386.5998 -22612.096 -529.05221 0 281398 -529.05221 -529.05221 -3346.4446 -4709.5181 -533.98876 -4795.827 -529.05221 0 Loop time of 4.23895 on 1 procs for 515 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.281923192 -529.052208163 -529.052208212 Force two-norm initial, final = 29751.8 5.89019 Force max component initial, final = 28659.5 3.78612 Final line search alpha, max atom move = 4.86984e-08 1.84378e-07 Iterations, force evaluations = 515 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4175 | 3.4175 | 3.4175 | 0.0 | 80.62 Neigh | 0.26214 | 0.26214 | 0.26214 | 0.0 | 6.18 Comm | 0.15239 | 0.15239 | 0.15239 | 0.0 | 3.60 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.0045147 | 0.0045147 | 0.0045147 | 0.0 | 0.11 Other | | 0.4023 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 652 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 : 281398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281398 -527.14922 -527.14922 -2001.5977 -1700.1434 -238.46166 -4066.1881 -527.14922 0 281400 -527.14922 -527.14922 -1962.6798 -1683.4829 -224.45295 -3980.1034 -527.14922 0 281500 -527.14923 -527.14923 -1585.363 1204.2876 -2830.9361 -3129.4405 -527.14923 0 281600 -527.14923 -527.14923 -2557.777 -2548.8913 222.34661 -5346.7862 -527.14923 0 281623 -527.14923 -527.14923 -1539.12 -2103.6735 579.68083 -3093.3673 -527.14923 0 Loop time of 2.11744 on 1 procs for 225 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.149222542 -527.149234184 -527.149234184 Force two-norm initial, final = 4.36347 3.85554 Force max component initial, final = 3.20997 2.442 Final line search alpha, max atom move = 2.49879e-07 6.10204e-07 Iterations, force evaluations = 225 4761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6372 | 1.6372 | 1.6372 | 0.0 | 77.32 Neigh | 0.21548 | 0.21548 | 0.21548 | 0.0 | 10.18 Comm | 0.062881 | 0.062881 | 0.062881 | 0.0 | 2.97 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.0021 | 0.0021 | 0.0021 | 0.0 | 0.10 Other | | 0.1997 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 420 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 : 281623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281623 -527.20346 -527.20346 -1715.8795 -2168.9855 634.46493 -3613.1178 -527.20346 0 281700 -527.20347 -527.20347 -2225.209 -1563.1553 -386.24128 -4726.2303 -527.20347 0 281800 -527.20347 -527.20347 -2135.7286 -1686.0311 -188.84007 -4532.3145 -527.20347 0 281900 -527.20347 -527.20347 -9313.8568 -9730.8708 2270.5764 -20481.276 -527.20347 0 282000 -527.20348 -527.20348 -1876.5935 362.1397 -2060.0943 -3931.826 -527.20348 0 282092 -527.20348 -527.20348 -2332.2393 -749.28349 -1296.0887 -4951.3457 -527.20348 0 Loop time of 3.88103 on 1 procs for 469 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.203464226 -527.203479686 -527.203479687 Force two-norm initial, final = 4.07609 4.73233 Force max component initial, final = 2.8523 3.90874 Final line search alpha, max atom move = 1.39578e-07 5.45572e-07 Iterations, force evaluations = 469 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0008 | 3.0008 | 3.0008 | 0.0 | 77.32 Neigh | 0.35468 | 0.35468 | 0.35468 | 0.0 | 9.14 Comm | 0.13084 | 0.13084 | 0.13084 | 0.0 | 3.37 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.00 Modify | 0.0045257 | 0.0045257 | 0.0045257 | 0.0 | 0.12 Other | | 0.3901 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 909 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282092 -527.29169 -527.29169 -2583.7881 -807.80332 -1229.7427 -5713.8183 -527.29169 0 282100 -527.29169 -527.29169 -2267.7936 -676.37138 -1112.1171 -5014.8921 -527.29169 0 282200 -527.29169 -527.29169 -2289.8052 -959.47651 -842.77702 -5067.162 -527.29169 0 282300 -527.29169 -527.29169 -5477.1214 -2294.5073 -2019.6202 -12117.237 -527.29169 0 282365 -527.29169 -527.29169 -2289.9328 -959.10176 -843.0464 -5067.6501 -527.29169 0 Loop time of 2.32133 on 1 procs for 273 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.291692599 -527.291694095 -527.291694095 Force two-norm initial, final = 5.15228 4.64349 Force max component initial, final = 4.51066 4.00055 Final line search alpha, max atom move = 1.52567e-07 6.10351e-07 Iterations, force evaluations = 273 6178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7833 | 1.7833 | 1.7833 | 0.0 | 76.82 Neigh | 0.22213 | 0.22213 | 0.22213 | 0.0 | 9.57 Comm | 0.099813 | 0.099813 | 0.099813 | 0.0 | 4.30 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.0027163 | 0.0027163 | 0.0027163 | 0.0 | 0.12 Other | | 0.2133 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 618 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282365 -527.40887 -527.40887 -2538.6439 -821.65482 -816.05118 -5978.2257 -527.40887 0 282400 -527.40901 -527.40901 -32358.386 -27336.505 876.04493 -70614.697 -527.40901 0 282500 -527.40908 -527.40908 429.50155 192.4725 454.36618 641.66598 -527.40908 0 282531 -527.40908 -527.40908 -2273.2664 -871.3652 -641.13589 -5307.2982 -527.40908 0 Loop time of 1.23842 on 1 procs for 166 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 = -527.408872631 -527.409083132 -527.409083132 Force two-norm initial, final = 5.16998 4.77436 Force max component initial, final = 4.71939 4.18987 Final line search alpha, max atom move = 1.45673e-07 6.10351e-07 Iterations, force evaluations = 166 3307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96881 | 0.96881 | 0.96881 | 0.0 | 78.23 Neigh | 0.103 | 0.103 | 0.103 | 0.0 | 8.32 Comm | 0.044519 | 0.044519 | 0.044519 | 0.0 | 3.59 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.00 Modify | 0.0015481 | 0.0015481 | 0.0015481 | 0.0 | 0.13 Other | | 0.1205 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 268 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 : 282531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282531 -527.35453 -527.35453 -1267687 -938186.18 -23877.207 -2840997.5 -527.35453 0 282600 -527.60382 -527.60382 -1003252.4 -323030.91 -460109.36 -2226617 -527.60382 0 282700 -527.61658 -527.61658 -454692.22 -287181.52 -67711.99 -1009183.1 -527.61658 0 282800 -527.62026 -527.62026 -151663.98 -105582.43 -11126.471 -338283.03 -527.62026 0 282900 -527.62197 -527.62197 -24170.303 -17350.014 363.37683 -55524.272 -527.62197 0 283000 -527.62393 -527.62393 -30199.051 -7978.5276 -14254.719 -68363.907 -527.62393 0 283081 -527.62491 -527.62491 -35253.814 -19218.561 -7042.1312 -79500.751 -527.62491 0 Loop time of 3.56898 on 1 procs for 550 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.354529604 -527.6249071 -527.624907101 Force two-norm initial, final = 2470.15 68.8446 Force max component initial, final = 2242.83 62.7626 Final line search alpha, max atom move = 3.88767e-08 2.44001e-06 Iterations, force evaluations = 550 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8392 | 2.8392 | 2.8392 | 0.0 | 79.55 Neigh | 0.27678 | 0.27678 | 0.27678 | 0.0 | 7.76 Comm | 0.12252 | 0.12252 | 0.12252 | 0.0 | 3.43 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.0048735 | 0.0048735 | 0.0048735 | 0.0 | 0.14 Other | | 0.3256 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 775 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 : 283081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283081 -527.69353 -527.69353 -7190.9903 2188.2057 -6571.5558 -17189.621 -527.69353 0 283100 -527.69354 -527.69354 -7803.7969 1976.86 -6897.7076 -18490.543 -527.69354 0 283155 -527.69354 -527.69354 -1053.9398 -337.38768 799.37595 -3623.8078 -527.69354 0 Loop time of 0.530458 on 1 procs for 74 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 = -527.693534761 -527.693539018 -527.693539018 Force two-norm initial, final = 15.7923 3.39581 Force max component initial, final = 13.5696 2.86066 Final line search alpha, max atom move = 2.13329e-07 6.10262e-07 Iterations, force evaluations = 74 1571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42071 | 0.42071 | 0.42071 | 0.0 | 79.31 Neigh | 0.041505 | 0.041505 | 0.041505 | 0.0 | 7.82 Comm | 0.018447 | 0.018447 | 0.018447 | 0.0 | 3.48 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.12 Other | | 0.04913 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 122 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 : 283155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283155 -527.84285 -527.84285 -1284.9939 112.29133 762.01851 -4729.2915 -527.84285 0 283200 -527.84285 -527.84285 -1229.2065 689.78735 204.18536 -4581.5923 -527.84285 0 283300 -527.84285 -527.84285 7048.1469 4035.9028 3376.8133 13731.725 -527.84285 0 283310 -527.84285 -527.84285 -9075.8434 -1579.704 -3731.8989 -21915.927 -527.84285 0 Loop time of 1.16693 on 1 procs for 155 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 = -527.842851861 -527.842853949 -527.842853949 Force two-norm initial, final = 4.09478 18.3879 Force max component initial, final = 3.73334 17.3006 Final line search alpha, max atom move = 7.05583e-08 1.2207e-06 Iterations, force evaluations = 155 3309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8816 | 0.8816 | 0.8816 | 0.0 | 75.55 Neigh | 0.1309 | 0.1309 | 0.1309 | 0.0 | 11.22 Comm | 0.043767 | 0.043767 | 0.043767 | 0.0 | 3.75 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.0014114 | 0.0014114 | 0.0014114 | 0.0 | 0.12 Other | | 0.1092 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 366 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 : 283310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283310 -527.98753 -527.98753 -9476.5161 -1346.939 -3793.297 -23289.312 -527.98753 0 283400 -527.98754 -527.98754 -1642.5978 455.65796 575.29589 -5958.7474 -527.98754 0 283500 -527.98755 -527.98755 40.017453 1250.9236 1088.8089 -2219.6801 -527.98755 0 283600 -527.98755 -527.98755 483.66194 1356.0244 1326.5981 -1231.6367 -527.98755 0 283700 -527.98756 -527.98756 -1537.9029 657.74305 414.97586 -5686.4277 -527.98756 0 283789 -527.98756 -527.98756 -9294.9461 -2758.3188 -2292.3404 -22834.179 -527.98756 0 Loop time of 6.65727 on 1 procs for 479 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.987532044 -527.987564178 -527.987564178 Force two-norm initial, final = 19.4035 18.5939 Force max component initial, final = 18.3848 18.0259 Final line search alpha, max atom move = 6.77192e-08 1.2207e-06 Iterations, force evaluations = 479 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1897 | 5.1897 | 5.1897 | 0.0 | 77.96 Neigh | 0.50393 | 0.50393 | 0.50393 | 0.0 | 7.57 Comm | 0.3121 | 0.3121 | 0.3121 | 0.0 | 4.69 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.00 Modify | 0.0050144 | 0.0050144 | 0.0050144 | 0.0 | 0.08 Other | | 0.6464 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 616 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 : 283789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283789 -528.12416 -528.12416 -10056.983 -2829.0674 -2723.6806 -24618.201 -528.12416 0 283800 -528.12416 -528.12416 -9294.9844 -2781.2503 -2172.542 -22931.161 -528.12416 0 283862 -528.12416 -528.12416 -6719.7295 -1335.2817 -1625.5481 -17198.359 -528.12416 0 Loop time of 0.947858 on 1 procs for 73 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.124160088 -528.124161626 -528.124161626 Force two-norm initial, final = 20.0057 16.2736 Force max component initial, final = 19.4341 13.5768 Final line search alpha, max atom move = 8.991e-08 1.22069e-06 Iterations, force evaluations = 73 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74644 | 0.74644 | 0.74644 | 0.0 | 78.75 Neigh | 0.070316 | 0.070316 | 0.070316 | 0.0 | 7.42 Comm | 0.022873 | 0.022873 | 0.022873 | 0.0 | 2.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.09 Other | | 0.1073 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 112 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283862 -528.24551 -528.24551 -7170.3399 -1421.2517 -1277.4483 -18812.32 -528.24551 0 283900 -528.24551 -528.24551 -1302.3986 903.85214 1023.4637 -5834.5116 -528.24551 0 284000 -528.24552 -528.24552 -8789.0989 -2228.8358 -1750.3424 -22388.118 -528.24552 0 284100 -528.24554 -528.24554 -9025.1927 -2339.7105 -1850.9118 -22884.956 -528.24554 0 284200 -528.24554 -528.24554 -8738.5145 -2221.2285 -1748.697 -22245.618 -528.24554 0 284267 -528.24555 -528.24555 -7187.1186 -1594.2696 -1167.8769 -18799.209 -528.24555 0 Loop time of 4.60059 on 1 procs for 405 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.245511697 -528.245550554 -528.245550554 Force two-norm initial, final = 17.3463 16.6549 Force max component initial, final = 14.8509 14.8408 Final line search alpha, max atom move = 8.22533e-08 1.2207e-06 Iterations, force evaluations = 405 8694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5859 | 3.5859 | 3.5859 | 0.0 | 77.95 Neigh | 0.41433 | 0.41433 | 0.41433 | 0.0 | 9.01 Comm | 0.14996 | 0.14996 | 0.14996 | 0.0 | 3.26 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.014031 | 0.014031 | 0.014031 | 0.0 | 0.30 Other | | 0.4363 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 676 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 : 284267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284267 -524.78223 -524.78223 -25429085 -19087991 -466900.87 -56732362 -524.78223 0 284300 -530.17349 -530.17349 -1310803.4 -1153373.9 184148.45 -2963184.8 -530.17349 0 284400 -530.2437 -530.2437 -383504.03 -134220.04 -150574.4 -865717.64 -530.2437 0 284500 -531.20498 -531.20498 10503.518 -92218.592 73370.791 50358.354 -531.20498 0 284600 -531.38705 -531.38705 -172154.58 -99552.574 -34280.213 -382630.97 -531.38705 0 284700 -531.39244 -531.39244 16341.976 9981.6346 4341.1129 34703.182 -531.39244 0 284800 -532.35975 -532.35975 -1068459.2 194249.78 -1048615.8 -2351011.4 -532.35975 0 284848 -532.36585 -532.36585 -121413.5 -44961.242 -47469.391 -271809.87 -532.36585 0 Loop time of 5.66241 on 1 procs for 581 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.782231445 -532.36583312 -532.365847244 Force two-norm initial, final = 49139.5 226.84 Force max component initial, final = 44786.4 214.6 Final line search alpha, max atom move = 5.78721e-08 1.24194e-05 Iterations, force evaluations = 581 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3213 | 4.3213 | 4.3213 | 0.0 | 76.32 Neigh | 0.58858 | 0.58858 | 0.58858 | 0.0 | 10.39 Comm | 0.20014 | 0.20014 | 0.20014 | 0.0 | 3.53 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.0049379 | 0.0049379 | 0.0049379 | 0.0 | 0.09 Other | | 0.5473 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 962 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 : 284848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284848 -528.41806 -528.41806 -88519.176 -19961.266 -46214.336 -199381.93 -528.41806 0 284900 -528.4183 -528.4183 -28121.693 -37323.802 18412.446 -65453.723 -528.4183 0 285000 -528.41833 -528.41833 -1128.4285 -211.4931 2294.8261 -5468.6184 -528.41833 0 285085 -528.41834 -528.41834 -8544.6583 -907.58496 -2866.9604 -21859.43 -528.41834 0 Loop time of 2.53039 on 1 procs for 237 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.418062039 -528.418338024 -528.418338024 Force two-norm initial, final = 170.261 17.681 Force max component initial, final = 157.436 17.2608 Final line search alpha, max atom move = 7.07211e-08 1.2207e-06 Iterations, force evaluations = 237 4727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9327 | 1.9327 | 1.9327 | 0.0 | 76.38 Neigh | 0.23691 | 0.23691 | 0.23691 | 0.0 | 9.36 Comm | 0.10999 | 0.10999 | 0.10999 | 0.0 | 4.35 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.0024278 | 0.0024278 | 0.0024278 | 0.0 | 0.10 Other | | 0.2483 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 421 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 : 285085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285085 -528.46183 -528.46183 -8805.6722 -1090.6726 -2719.1164 -22607.228 -528.46183 0 285100 -528.46183 -528.46183 -11041.989 -8008.4219 2530.4837 -27648.029 -528.46183 0 285128 -528.46183 -528.46183 -8433.0681 -2585.2725 -901.85149 -21812.08 -528.46183 0 Loop time of 0.717112 on 1 procs for 43 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.461826814 -528.461828284 -528.461828284 Force two-norm initial, final = 18.2598 17.5426 Force max component initial, final = 17.8513 17.2234 Final line search alpha, max atom move = 7.08747e-08 1.2207e-06 Iterations, force evaluations = 43 905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59257 | 0.59257 | 0.59257 | 0.0 | 82.63 Neigh | 0.046546 | 0.046546 | 0.046546 | 0.0 | 6.49 Comm | 0.012604 | 0.012604 | 0.012604 | 0.0 | 1.76 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.07 Other | | 0.0649 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 70 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 : 285128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285128 -528.47481 -528.47481 -8605.9097 -2853.9519 -755.50323 -22208.274 -528.47481 0 285200 -528.47482 -528.47482 -1037.5871 713.80562 1663.2809 -5489.8478 -528.47482 0 285228 -528.47483 -528.47483 -8222.4334 -1516.1325 -1789.1675 -21362 -528.47483 0 Loop time of 1.37105 on 1 procs for 100 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.474812188 -528.474825338 -528.474825338 Force two-norm initial, final = 17.8763 17.1441 Force max component initial, final = 17.5362 16.8681 Final line search alpha, max atom move = 7.23674e-08 1.2207e-06 Iterations, force evaluations = 100 2003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1314 | 1.1314 | 1.1314 | 0.0 | 82.52 Neigh | 0.088219 | 0.088219 | 0.088219 | 0.0 | 6.43 Comm | 0.026089 | 0.026089 | 0.026089 | 0.0 | 1.90 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.07 Other | | 0.1244 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 144 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 : 285228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285228 -528.46079 -528.46079 -8349.2824 -1894.557 -1699.6219 -21453.668 -528.46079 0 285300 -528.46081 -528.46081 -1236.6279 822.42633 1137.3606 -5669.6705 -528.46081 0 285400 -528.46151 -528.46151 159720.49 24028.834 105796.56 349336.08 -528.46151 0 285500 -528.4626 -528.4626 -40560.761 -17091.251 -13733.828 -90857.202 -528.4626 0 285600 -528.46261 -528.46261 -10337.703 -3638.8866 -3451.575 -23922.647 -528.46261 0 285621 -528.46263 -528.46263 -9751.2031 -3601.5839 -2994.9773 -22657.048 -528.46263 0 Loop time of 3.57175 on 1 procs for 393 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.460794636 -528.462625523 -528.462625523 Force two-norm initial, final = 17.2333 18.5679 Force max component initial, final = 16.9404 17.9019 Final line search alpha, max atom move = 6.81885e-08 1.2207e-06 Iterations, force evaluations = 393 7944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8388 | 2.8388 | 2.8388 | 0.0 | 79.48 Neigh | 0.24199 | 0.24199 | 0.24199 | 0.0 | 6.78 Comm | 0.12164 | 0.12164 | 0.12164 | 0.0 | 3.41 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.0040476 | 0.0040476 | 0.0040476 | 0.0 | 0.11 Other | | 0.3652 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 550 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 : 285621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285621 -528.42694 -528.42694 -9772.5342 -3971.9454 -2905.0547 -22440.602 -528.42694 0 285700 -528.42695 -528.42695 -11077.697 -3992.1392 -3952.0006 -25288.952 -528.42695 0 285766 -528.42697 -528.42697 -9876.0621 -5205.0549 -1760.1242 -22663.007 -528.42697 0 Loop time of 1.69041 on 1 procs for 145 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.426943961 -528.426965332 -528.426965332 Force two-norm initial, final = 18.4343 18.6402 Force max component initial, final = 17.7277 17.9035 Final line search alpha, max atom move = 6.81823e-08 1.2207e-06 Iterations, force evaluations = 145 2968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.329 | 1.329 | 1.329 | 0.0 | 78.62 Neigh | 0.14284 | 0.14284 | 0.14284 | 0.0 | 8.45 Comm | 0.052002 | 0.052002 | 0.052002 | 0.0 | 3.08 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.0017495 | 0.0017495 | 0.0017495 | 0.0 | 0.10 Other | | 0.1648 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 208 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 : 285766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285766 -524.75031 -524.75031 14383409 3333591.1 8193625.1 31623012 -524.75031 0 285800 -529.2183 -529.2183 -330446.28 -120760.21 -128420.67 -742157.95 -529.2183 0 285900 -529.22986 -529.22986 -587418.9 -246867.38 -218485.01 -1296904.3 -529.22986 0 286000 -529.23163 -529.23163 -26411.133 8960.0432 -30358.008 -57835.435 -529.23163 0 286100 -529.23175 -529.23175 -28326.059 8383.6377 -31147.585 -62214.228 -529.23175 0 286200 -529.24494 -529.24494 25932.231 36362.38 -16635.932 58070.245 -529.24494 0 286300 -529.24858 -529.24858 -305732.39 -109512.8 -132863.61 -674820.76 -529.24858 0 286316 -529.24899 -529.24899 -78995.512 -152770.96 91433.497 -175649.07 -529.24899 0 Loop time of 4.54943 on 1 procs for 550 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.750314981 -529.248991989 -529.248992219 Force two-norm initial, final = 27323 208.028 Force max component initial, final = 24981.7 138.763 Final line search alpha, max atom move = 3.48232e-08 4.83218e-06 Iterations, force evaluations = 550 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5641 | 3.5641 | 3.5641 | 0.0 | 78.34 Neigh | 0.34651 | 0.34651 | 0.34651 | 0.0 | 7.62 Comm | 0.15606 | 0.15606 | 0.15606 | 0.0 | 3.43 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.00 Modify | 0.0057378 | 0.0057378 | 0.0057378 | 0.0 | 0.13 Other | | 0.4769 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 771 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 : 286316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286316 -512.44594 -512.44594 -8543798 -1873888.2 -4728012.3 -19029493 -512.44594 0 286400 -519.03857 -519.03857 15349.932 18422.074 7371.2248 20256.496 -519.03857 0 286500 -526.53116 -526.53116 -171676.88 -107738.31 -36266.891 -371025.43 -526.53116 0 286600 -526.53377 -526.53377 -114448.79 -51807.628 -45827.669 -245711.06 -526.53377 0 286700 -526.53545 -526.53545 -179528.88 -94988.722 -54727.699 -388870.21 -526.53545 0 286800 -526.53591 -526.53591 -47130.025 -24796.674 -20143.573 -96449.827 -526.53591 0 286860 -526.53607 -526.53607 -48499.306 -25679.318 -20347.631 -99470.968 -526.53607 0 Loop time of 4.47204 on 1 procs for 544 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -512.445941854 -526.536070541 -526.536070541 Force two-norm initial, final = 17286.4 87.5349 Force max component initial, final = 15033.8 78.9249 Final line search alpha, max atom move = 3.09324e-08 2.44134e-06 Iterations, force evaluations = 544 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4491 | 3.4491 | 3.4491 | 0.0 | 77.12 Neigh | 0.37161 | 0.37161 | 0.37161 | 0.0 | 8.31 Comm | 0.1585 | 0.1585 | 0.1585 | 0.0 | 3.54 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.0055959 | 0.0055959 | 0.0055959 | 0.0 | 0.13 Other | | 0.4871 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 828 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 : 286860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286860 -524.36458 -524.36458 -41452.992 -24018.642 -16217.883 -84122.451 -524.36458 0 286900 -524.36462 -524.36462 -37993.373 -21884.471 -15599.516 -76496.133 -524.36462 0 287000 -524.36717 -524.36717 -8751.7713 -6165.3693 -7573.1229 -12516.822 -524.36717 0 287061 -524.36724 -524.36724 -10498.002 -7408.2296 -7705.578 -16380.197 -524.36724 0 Loop time of 1.71287 on 1 procs for 201 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.364581842 -524.367235227 -524.367235227 Force two-norm initial, final = 72.0428 17.1808 Force max component initial, final = 66.6471 12.9752 Final line search alpha, max atom move = 9.40788e-08 1.22069e-06 Iterations, force evaluations = 201 4051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3577 | 1.3577 | 1.3577 | 0.0 | 79.26 Neigh | 0.11004 | 0.11004 | 0.11004 | 0.0 | 6.42 Comm | 0.060628 | 0.060628 | 0.060628 | 0.0 | 3.54 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.0022759 | 0.0022759 | 0.0022759 | 0.0 | 0.13 Other | | 0.1822 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 247 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 : 287061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287061 -524.30816 -524.30816 -10099.136 -7397.2263 -7508.7176 -15391.465 -524.30816 0 287100 -524.30819 -524.30819 -10587.237 -7753.0128 -7519.3174 -16489.382 -524.30819 0 287200 -524.30825 -524.30825 -11690.256 -8596.2228 -7543.3934 -18931.153 -524.30825 0 287300 -524.30837 -524.30837 -5311.5187 -5144.8952 -5880.255 -4909.406 -524.30837 0 287400 -524.30843 -524.30843 -7936.3554 -6849.921 -6253.142 -10706.003 -524.30843 0 287500 -524.30844 -524.30844 -8116.0777 -6991.3812 -6250.6562 -11106.196 -524.30844 0 287543 -524.30845 -524.30845 -8396.1842 -7172.0753 -6291.0484 -11725.429 -524.30845 0 Loop time of 5.21331 on 1 procs for 482 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.308162556 -524.308445871 -524.308445871 Force two-norm initial, final = 16.5282 16.0484 Force max component initial, final = 12.1921 9.28785 Final line search alpha, max atom move = 1.3143e-07 1.2207e-06 Iterations, force evaluations = 482 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0479 | 4.0479 | 4.0479 | 0.0 | 77.65 Neigh | 0.43805 | 0.43805 | 0.43805 | 0.0 | 8.40 Comm | 0.18612 | 0.18612 | 0.18612 | 0.0 | 3.57 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.0053735 | 0.0053735 | 0.0053735 | 0.0 | 0.10 Other | | 0.5358 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 858 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287543 -524.25716 -524.25716 -7961.4882 -7057.1517 -6102.5701 -10724.743 -524.25716 0 287600 -524.25717 -524.25717 -7833.2857 -6998.6437 -6055.4355 -10445.778 -524.25717 0 287700 -524.2572 -524.2572 -3022.6594 -4197.8333 -5024.2835 154.13846 -524.2572 0 287800 -524.25725 -524.25725 -27666.904 -19055.697 -9734.5595 -54210.455 -524.25725 0 287900 -524.25727 -524.25727 -8226.4406 -7485.4098 -5849.7248 -11344.187 -524.25727 0 288000 -524.25729 -524.25729 -8467.4013 -7663.7976 -5858.3194 -11880.087 -524.25729 0 288018 -524.25729 -524.25729 -8533.9586 -7709.2278 -5865.0357 -12027.612 -524.25729 0 Loop time of 3.84957 on 1 procs for 475 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.257164178 -524.257289662 -524.257289664 Force two-norm initial, final = 15.5165 16.513 Force max component initial, final = 8.49522 9.52712 Final line search alpha, max atom move = 1.26787e-07 1.20791e-06 Iterations, force evaluations = 475 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0002 | 3.0002 | 3.0002 | 0.0 | 77.94 Neigh | 0.31401 | 0.31401 | 0.31401 | 0.0 | 8.16 Comm | 0.1624 | 0.1624 | 0.1624 | 0.0 | 4.22 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.00 Modify | 0.0045683 | 0.0045683 | 0.0045683 | 0.0 | 0.12 Other | | 0.3683 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 832 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 : 288018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288018 -524.21782 -524.21782 -8178.1896 -7688.7918 -5705.2438 -11140.533 -524.21782 0 288100 -524.21783 -524.21783 -11170.038 -9500.6895 -6266.0266 -17743.398 -524.21783 0 288121 -524.21784 -524.21784 -7906.1704 -7568.7716 -5601.5494 -10548.19 -524.21784 0 Loop time of 1.13579 on 1 procs for 103 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.217822465 -524.21784186 -524.21784186 Force two-norm initial, final = 16.0725 16.353 Force max component initial, final = 8.82447 8.35526 Final line search alpha, max atom move = 1.461e-07 1.2207e-06 Iterations, force evaluations = 103 2189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88212 | 0.88212 | 0.88212 | 0.0 | 77.67 Neigh | 0.10432 | 0.10432 | 0.10432 | 0.0 | 9.19 Comm | 0.029077 | 0.029077 | 0.029077 | 0.0 | 2.56 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.09 Other | | 0.1192 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 188 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 : 288121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288121 -524.18974 -524.18974 -7676.2427 -7692.6078 -5487.9556 -9848.1646 -524.18974 0 288200 -524.18977 -524.18977 -11192.335 -9845.5966 -6119.6747 -17611.732 -524.18977 0 288244 -524.18978 -524.18978 -11207.06 -9879.5596 -6093.3172 -17648.303 -524.18978 0 Loop time of 1.11298 on 1 procs for 123 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.189741352 -524.189780799 -524.189780799 Force two-norm initial, final = 16.0881 18.5764 Force max component initial, final = 7.80077 13.9792 Final line search alpha, max atom move = 8.73221e-08 1.22069e-06 Iterations, force evaluations = 123 2603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.905 | 0.905 | 0.905 | 0.0 | 81.31 Neigh | 0.074732 | 0.074732 | 0.074732 | 0.0 | 6.71 Comm | 0.032291 | 0.032291 | 0.032291 | 0.0 | 2.90 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.10 Other | | 0.09977 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 211 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 : 288244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288244 -524.17412 -524.17412 -11022.898 -9914.7073 -6027.6035 -17126.382 -524.17412 0 288300 -524.17431 -524.17431 -11376.525 -10485.505 -5674.3056 -17969.764 -524.17431 0 288341 -524.17433 -524.17433 -11633.047 -10664.047 -5693.0883 -18542.006 -524.17433 0 Loop time of 1.08549 on 1 procs for 97 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.174116737 -524.174326319 -524.174326319 Force two-norm initial, final = 18.2656 19.0694 Force max component initial, final = 13.5658 14.6868 Final line search alpha, max atom move = 8.31157e-08 1.2207e-06 Iterations, force evaluations = 97 2021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88556 | 0.88556 | 0.88556 | 0.0 | 81.58 Neigh | 0.063002 | 0.063002 | 0.063002 | 0.0 | 5.80 Comm | 0.027024 | 0.027024 | 0.027024 | 0.0 | 2.49 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.10 Other | | 0.1088 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 142 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 : 288341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288341 -519.74418 -519.74418 -8753163.8 -20313157 -838532.01 -5107802.8 -519.74418 0 288400 -522.38279 -522.38279 -67639.74 -60027.345 -2930.7945 -139961.08 -522.38279 0 288500 -522.38317 -522.38317 -27577.697 -35809.705 4927.4049 -51850.792 -522.38317 0 288600 -522.38464 -522.38464 -127254.78 -95821.993 -14699.295 -271243.06 -522.38464 0 288700 -522.38525 -522.38525 -50334.576 -49351.836 398.3898 -102050.28 -522.38525 0 288800 -522.39026 -522.39026 -25416.505 -33885.881 5190.6893 -47554.324 -522.39026 0 288855 -522.39059 -522.39059 -65139.009 -57817.669 -2621.1709 -134978.19 -522.39059 0 Loop time of 5.05802 on 1 procs for 514 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -519.744180626 -522.390588495 -522.390588644 Force two-norm initial, final = 16818 119.331 Force max component initial, final = 16089.7 106.984 Final line search alpha, max atom move = 8.85277e-09 9.47102e-07 Iterations, force evaluations = 514 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0027 | 4.0027 | 4.0027 | 0.0 | 79.14 Neigh | 0.23326 | 0.23326 | 0.23326 | 0.0 | 4.61 Comm | 0.23115 | 0.23115 | 0.23115 | 0.0 | 4.57 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.0049319 | 0.0049319 | 0.0049319 | 0.0 | 0.10 Other | | 0.5859 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 537 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 : 288855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288855 -522.40235 -522.40235 -65072.586 -57648.595 -2666.9155 -134902.25 -522.40235 0 288900 -522.40254 -522.40254 -72031.924 -61830.056 -4037.7092 -150228.01 -522.40254 0 289000 -522.40331 -522.40331 -9089.1269 -23810.055 8321.4529 -11778.779 -522.40331 0 289100 -522.41132 -522.41132 -41532.173 -42412.328 1530.0361 -83714.226 -522.41132 0 289200 -522.41162 -522.41162 -308024.48 -202902.78 -50914.787 -670255.88 -522.41162 0 289300 -522.4127 -522.4127 -47863.906 -45984.657 139.78119 -97746.842 -522.4127 0 289362 -522.41306 -522.41306 5526.8493 -13754.54 10598.532 19736.557 -522.41306 0 Loop time of 3.69533 on 1 procs for 507 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.402352057 -522.413058207 -522.41305921 Force two-norm initial, final = 119.242 21.1244 Force max component initial, final = 106.902 15.6358 Final line search alpha, max atom move = 6.4167e-07 1.0033e-05 Iterations, force evaluations = 507 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9997 | 2.9997 | 2.9997 | 0.0 | 81.18 Neigh | 0.17387 | 0.17387 | 0.17387 | 0.0 | 4.70 Comm | 0.12944 | 0.12944 | 0.12944 | 0.0 | 3.50 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.00 Modify | 0.0049117 | 0.0049117 | 0.0049117 | 0.0 | 0.13 Other | | 0.3873 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 452 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 : 289362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289362 -522.43685 -522.43685 5505.1092 -13591.908 10502.36 19604.876 -522.43685 0 289400 -524.71138 -524.71138 415139.05 333017.92 -4346.1469 916745.36 -524.71138 0 289500 -524.73676 -524.73676 -198928.62 -41065.794 -117560.86 -438159.21 -524.73676 0 289600 -524.74032 -524.74032 -35010.689 -11747.879 -17124.605 -76159.583 -524.74032 0 289700 -524.74221 -524.74221 -48953.624 -16869.639 -23034.774 -106956.46 -524.74221 0 289800 -524.74301 -524.74301 -50333.23 -5030.1867 -35885.35 -110084.15 -524.74301 0 289874 -524.74329 -524.74329 -63416.695 -29836.382 -21556.884 -138856.82 -524.74329 0 Loop time of 4.85127 on 1 procs for 512 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.436847933 -524.743277934 -524.74328609 Force two-norm initial, final = 20.9508 120.314 Force max component initial, final = 15.5334 109.729 Final line search alpha, max atom move = 5.81298e-08 6.37852e-06 Iterations, force evaluations = 512 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7976 | 3.7976 | 3.7976 | 0.0 | 78.28 Neigh | 0.35552 | 0.35552 | 0.35552 | 0.0 | 7.33 Comm | 0.21933 | 0.21933 | 0.21933 | 0.0 | 4.52 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.00 Modify | 0.0053074 | 0.0053074 | 0.0053074 | 0.0 | 0.11 Other | | 0.4734 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 716 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 : 289874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289874 -524.77998 -524.77998 -63579.388 -29896.858 -21691.576 -139149.73 -524.77998 0 289900 -524.78006 -524.78006 -121035.55 -41298.389 -55776.872 -266031.4 -524.78006 0 290000 -524.78052 -524.78052 -48218.68 -16011.219 -23340.064 -105304.76 -524.78052 0 290100 -524.78073 -524.78073 -5069.9446 18832.658 -23865.148 -10177.343 -524.78073 0 290200 -524.78079 -524.78079 -8967.4002 -3708.3274 -4530.7618 -18663.111 -524.78079 0 290300 -524.78096 -524.78096 16389.983 -7813.2769 19608.26 37374.965 -524.78096 0 290359 -524.781 -524.781 -10884.556 2400.9928 -12106.468 -22948.194 -524.781 0 Loop time of 5.14678 on 1 procs for 485 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.779984113 -524.780997209 -524.780997213 Force two-norm initial, final = 120.65 21.6777 Force max component initial, final = 110.089 18.1554 Final line search alpha, max atom move = 6.63643e-08 1.20487e-06 Iterations, force evaluations = 485 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0532 | 4.0532 | 4.0532 | 0.0 | 78.75 Neigh | 0.32403 | 0.32403 | 0.32403 | 0.0 | 6.30 Comm | 0.16715 | 0.16715 | 0.16715 | 0.0 | 3.25 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.00 Modify | 0.0050967 | 0.0050967 | 0.0050967 | 0.0 | 0.10 Other | | 0.5972 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 691 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 : 290359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290359 -515.23302 -515.23302 27710240 12247981 9293461 61589278 -515.23302 0 290400 -525.84112 -525.84112 -1026559.8 -549617.77 -265532.8 -2264528.8 -525.84112 0 290500 -525.87507 -525.87507 -40911.173 -23702.708 -10527.407 -88503.405 -525.87507 0 290600 -525.87603 -525.87603 -90015.699 -39918.003 -33128.887 -197000.21 -525.87603 0 290700 -525.87782 -525.87782 -285704.44 -314168.44 84797.626 -627742.51 -525.87782 0 290771 -525.8786 -525.8786 -4535.351 -4828.325 -605.74198 -8171.9858 -525.8786 0 Loop time of 2.91845 on 1 procs for 412 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.233018562 -525.878601055 -525.878601055 Force two-norm initial, final = 51671.8 21.1837 Force max component initial, final = 48726.3 10.3439 Final line search alpha, max atom move = 1.88801e-07 1.95294e-06 Iterations, force evaluations = 412 8038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2657 | 2.2657 | 2.2657 | 0.0 | 77.63 Neigh | 0.26287 | 0.26287 | 0.26287 | 0.0 | 9.01 Comm | 0.098825 | 0.098825 | 0.098825 | 0.0 | 3.39 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.0034661 | 0.0034661 | 0.0034661 | 0.0 | 0.12 Other | | 0.2875 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 583 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 : 290771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290771 -521.57335 -521.57335 -2974247.9 -2129089.5 -288713.74 -6504940.5 -521.57335 0 290800 -521.63109 -521.63109 -32316.43 9201.6142 -35188.018 -70962.886 -521.63109 0 290900 -521.63141 -521.63141 -9183.9208 -6612.0976 -1956.1902 -18983.475 -521.63141 0 290950 -521.63142 -521.63142 -10861.43 -3623.0521 -6225.9011 -22735.336 -521.63142 0 Loop time of 1.52899 on 1 procs for 179 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.573346866 -521.631422891 -521.631422891 Force two-norm initial, final = 5697.65 20.0568 Force max component initial, final = 5148.81 17.9954 Final line search alpha, max atom move = 6.7834e-08 1.2207e-06 Iterations, force evaluations = 179 3546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1926 | 1.1926 | 1.1926 | 0.0 | 78.00 Neigh | 0.10851 | 0.10851 | 0.10851 | 0.0 | 7.10 Comm | 0.076867 | 0.076867 | 0.076867 | 0.0 | 5.03 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.0018923 | 0.0018923 | 0.0018923 | 0.0 | 0.12 Other | | 0.1491 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 277 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290950 -524.82681 -524.82681 -1372386.9 -911250.19 -136866.18 -3069044.2 -524.82681 0 291000 -525.01449 -525.01449 -158654.91 -78296.338 -41378.698 -356289.7 -525.01449 0 291100 -525.02133 -525.02133 -157402.05 36907.408 -159912.01 -349201.55 -525.02133 0 291200 -525.02305 -525.02305 -213000.98 -94083.938 -75030.045 -469888.94 -525.02305 0 291300 -525.02413 -525.02413 -10101.14 -6498.7538 -2129.4 -21675.265 -525.02413 0 291400 -525.02536 -525.02536 -40980.833 -25137.553 -8336.5893 -89468.357 -525.02536 0 291454 -525.02568 -525.02568 -12883.585 1531.2299 -12727.135 -27454.849 -525.02568 0 Loop time of 3.73891 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 = max force evaluations Energy initial, next-to-last, final = -524.82680636 -525.025674964 -525.025677893 Force two-norm initial, final = 2649.4 25.7131 Force max component initial, final = 2429.2 21.7308 Final line search alpha, max atom move = 1.3228e-08 2.87456e-07 Iterations, force evaluations = 504 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.915 | 2.915 | 2.915 | 0.0 | 77.96 Neigh | 0.30075 | 0.30075 | 0.30075 | 0.0 | 8.04 Comm | 0.13707 | 0.13707 | 0.13707 | 0.0 | 3.67 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.00 Modify | 0.0049219 | 0.0049219 | 0.0049219 | 0.0 | 0.13 Other | | 0.3811 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 795 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 : 291454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291454 -525.00143 -525.00143 -2727.1689 8582.9622 -11866.985 -4897.4839 -525.00143 0 291500 -525.00144 -525.00144 -3341.5576 1170.4212 -4979.7911 -6215.3028 -525.00144 0 291600 -525.00146 -525.00146 -14127.703 -387.48869 -11953.382 -30042.239 -525.00146 0 291700 -525.00148 -525.00148 -2570.4654 -499.49177 -2699.6515 -4512.253 -525.00148 0 291800 -525.00148 -525.00148 -3078.5408 -1351.1283 -2252.1459 -5632.3483 -525.00148 0 291900 -525.00148 -525.00148 -2383.2895 230.74729 -3273.3876 -4107.2281 -525.00148 0 291915 -525.00148 -525.00148 -2379.6485 232.34395 -3272.0967 -4099.1928 -525.00148 0 Loop time of 3.87463 on 1 procs for 461 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.001434712 -525.001484412 -525.001484412 Force two-norm initial, final = 13.4751 4.66207 Force max component initial, final = 9.39233 3.24436 Final line search alpha, max atom move = 1.88122e-07 6.10337e-07 Iterations, force evaluations = 461 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0517 | 3.0517 | 3.0517 | 0.0 | 78.76 Neigh | 0.28471 | 0.28471 | 0.28471 | 0.0 | 7.35 Comm | 0.13936 | 0.13936 | 0.13936 | 0.0 | 3.60 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.0049896 | 0.0049896 | 0.0049896 | 0.0 | 0.13 Other | | 0.3938 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 735 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 : 291915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291915 -525.04645 -525.04645 -2426.7831 530.83187 -3354.5139 -4456.6674 -525.04645 0 292000 -525.04646 -525.04646 -1274.8285 823.74253 -2732.614 -1915.614 -525.04646 0 292100 -525.04646 -525.04646 -3299.2929 -1717.0524 -1804.6194 -6376.207 -525.04646 0 292200 -525.04647 -525.04647 -3212.6882 -671.62999 -2772.6243 -6193.8104 -525.04647 0 292300 -525.04647 -525.04647 -7259.0832 -3210.8158 -3444.8508 -15121.583 -525.04647 0 292370 -525.04648 -525.04648 -3539.1528 -1469.3804 -2222.5372 -6925.5406 -525.04648 0 Loop time of 3.83779 on 1 procs for 455 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.046452331 -525.046483391 -525.046483391 Force two-norm initial, final = 4.93224 6.0262 Force max component initial, final = 3.52729 5.48129 Final line search alpha, max atom move = 1.11334e-07 6.10252e-07 Iterations, force evaluations = 455 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0095 | 3.0095 | 3.0095 | 0.0 | 78.42 Neigh | 0.27785 | 0.27785 | 0.27785 | 0.0 | 7.24 Comm | 0.14321 | 0.14321 | 0.14321 | 0.0 | 3.73 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.0048721 | 0.0048721 | 0.0048721 | 0.0 | 0.13 Other | | 0.4023 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 713 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 : 292370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292370 -516.21408 -516.21408 -28465505 -19250488 -2722914.3 -63423112 -516.21408 0 292400 -523.7313 -523.7313 -138619.57 111133.76 -218297.74 -308694.74 -523.7313 0 292500 -523.74215 -523.74215 -180395.36 -21495.668 -120617.67 -399072.74 -523.74215 0 292600 -523.74268 -523.74268 -38153.676 9564.8421 -39939.97 -84085.901 -523.74268 0 292700 -523.74322 -523.74322 -71383.853 -26957.157 -29758.306 -157436.1 -523.74322 0 292800 -523.74332 -523.74332 -85503.025 -40866.859 -26928.306 -188713.91 -523.74332 0 292900 -523.74355 -523.74355 -3612.9784 3897.4311 -7290.0971 -7446.2692 -523.74355 0 292914 -523.74357 -523.74357 -54179.79 -24375.069 -18823.888 -119340.41 -523.74357 0 Loop time of 4.66203 on 1 procs for 544 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -516.214077557 -523.74356584 -523.743565852 Force two-norm initial, final = 54055.7 98.9289 Force max component initial, final = 50196.8 94.4528 Final line search alpha, max atom move = 4.29415e-09 4.05594e-07 Iterations, force evaluations = 544 10023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5694 | 3.5694 | 3.5694 | 0.0 | 76.56 Neigh | 0.4506 | 0.4506 | 0.4506 | 0.0 | 9.67 Comm | 0.16486 | 0.16486 | 0.16486 | 0.0 | 3.54 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.00 Modify | 0.004988 | 0.004988 | 0.004988 | 0.0 | 0.11 Other | | 0.4721 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 803 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 : 292914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292914 -523.42623 -523.42623 -20011924 -9509117 -6730420.4 -43796233 -523.42623 0 293000 -526.12489 -526.12489 -47475.063 29052.741 -67193.085 -104284.84 -526.12489 0 293100 -526.12513 -526.12513 -12483.777 -1308.6476 -9174.7207 -26967.962 -526.12513 0 293200 -526.12518 -526.12518 -12309.429 -7297.2707 -3071.3229 -26559.693 -526.12518 0 293269 -526.12531 -526.12531 -14316.464 -8321.269 -3631.0908 -30997.032 -526.12531 0 Loop time of 2.51155 on 1 procs for 355 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 = -523.426228034 -526.12531027 -526.12531027 Force two-norm initial, final = 37773.2 27.5103 Force max component initial, final = 34660.8 24.5307 Final line search alpha, max atom move = 4.97622e-08 1.2207e-06 Iterations, force evaluations = 355 7159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9702 | 1.9702 | 1.9702 | 0.0 | 78.44 Neigh | 0.1842 | 0.1842 | 0.1842 | 0.0 | 7.33 Comm | 0.10241 | 0.10241 | 0.10241 | 0.0 | 4.08 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.0030775 | 0.0030775 | 0.0030775 | 0.0 | 0.12 Other | | 0.2517 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 523 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 : 293269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293269 -521.82603 -521.82603 2762369.6 1190190.3 923658.36 6173260 -521.82603 0 293300 -523.79929 -523.79929 -113027.78 33306.882 -122663.88 -249726.36 -523.79929 0 293400 -523.79981 -523.79981 -6389.5196 1417.5303 -7196.4271 -13389.662 -523.79981 0 293500 -523.79982 -523.79982 -9502.9839 472.11807 -8565.2941 -20415.776 -523.79982 0 293600 -524.57035 -524.57035 -52898.099 56534.604 -73536.283 -141692.62 -524.57035 0 293700 -524.61044 -524.61044 42623.744 5676.3278 33188.292 89006.613 -524.61044 0 293786 -524.61123 -524.61123 -1088.5698 -16114.536 20871.999 -8023.1724 -524.61123 0 Loop time of 4.36101 on 1 procs for 517 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.826031462 -524.611232715 -524.611234751 Force two-norm initial, final = 10179 28.2936 Force max component initial, final = 5365.12 16.5779 Final line search alpha, max atom move = 1.92817e-08 3.1965e-07 Iterations, force evaluations = 517 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3698 | 3.3698 | 3.3698 | 0.0 | 77.27 Neigh | 0.3836 | 0.3836 | 0.3836 | 0.0 | 8.80 Comm | 0.20172 | 0.20172 | 0.20172 | 0.0 | 4.63 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.00 Modify | 0.0062814 | 0.0062814 | 0.0062814 | 0.0 | 0.14 Other | | 0.3995 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 917 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 : 293786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293786 -524.40308 -524.40308 -4258.8938 -17498.502 19706.961 -14985.141 -524.40308 0 293800 -524.40312 -524.40312 -16173.362 -24679.502 17376.96 -41217.544 -524.40312 0 293900 -524.40345 -524.40345 -56407.465 -48745.024 9496.5074 -129973.88 -524.40345 0 293976 -524.40499 -524.40499 -34338.877 -35439.962 13628.305 -81204.974 -524.40499 0 Loop time of 1.55723 on 1 procs for 190 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.403084688 -524.404994256 -524.404994256 Force two-norm initial, final = 25.1397 73.4809 Force max component initial, final = 15.5519 64.0855 Final line search alpha, max atom move = 3.8096e-08 2.4414e-06 Iterations, force evaluations = 190 3477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1907 | 1.1907 | 1.1907 | 0.0 | 76.46 Neigh | 0.13352 | 0.13352 | 0.13352 | 0.0 | 8.57 Comm | 0.071923 | 0.071923 | 0.071923 | 0.0 | 4.62 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.0015252 | 0.0015252 | 0.0015252 | 0.0 | 0.10 Other | | 0.1595 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 316 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 : 293976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293976 -524.3244 -524.3244 -34141.779 -35425.695 13586.048 -80585.691 -524.3244 0 294000 -524.32445 -524.32445 14121.241 -6498.7452 22992.907 25869.561 -524.32445 0 294018 -524.32449 -524.32449 -28970.663 -32320.917 14583.406 -69174.479 -524.32449 0 Loop time of 0.530911 on 1 procs for 42 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.324396012 -524.324492949 -524.324492949 Force two-norm initial, final = 73.0432 69.5742 Force max component initial, final = 63.5972 54.5917 Final line search alpha, max atom move = 4.47212e-08 2.44141e-06 Iterations, force evaluations = 42 817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45235 | 0.45235 | 0.45235 | 0.0 | 85.20 Neigh | 0.030409 | 0.030409 | 0.030409 | 0.0 | 5.73 Comm | 0.0092385 | 0.0092385 | 0.0092385 | 0.0 | 1.74 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.07 Other | | 0.03855 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 44 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 : 294018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294018 -524.21925 -524.21925 -28657.699 -32311.833 14599.512 -68260.778 -524.21925 0 294100 -524.21941 -524.21941 -35031.979 -36122.318 13338.905 -82312.524 -524.21941 0 294200 -524.21987 -524.21987 14261.136 -6559.4746 22903.512 26439.37 -524.21987 0 294300 -524.22004 -524.22004 -33208.217 -34998.441 13628.204 -78254.412 -524.22004 0 294400 -524.22091 -524.22091 -34320.37 -35624.858 13319.958 -80656.211 -524.22091 0 294500 -524.22117 -524.22117 -572.24989 -15388.004 19875.071 -6203.8167 -524.22117 0 294541 -524.22126 -524.22126 -31732.847 -34056.094 13787.86 -74930.307 -524.22126 0 Loop time of 5.20392 on 1 procs for 523 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.219246447 -524.221257081 -524.221257081 Force two-norm initial, final = 69.0067 71.6559 Force max component initial, final = 53.8707 59.136 Final line search alpha, max atom move = 4.12846e-08 2.44141e-06 Iterations, force evaluations = 523 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1096 | 4.1096 | 4.1096 | 0.0 | 78.97 Neigh | 0.30756 | 0.30756 | 0.30756 | 0.0 | 5.91 Comm | 0.19842 | 0.19842 | 0.19842 | 0.0 | 3.81 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.00 Modify | 0.0045459 | 0.0045459 | 0.0045459 | 0.0 | 0.09 Other | | 0.5837 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 653 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 : 294541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294541 -524.09697 -524.09697 -31354.258 -34074.181 13843.172 -73831.766 -524.09697 0 294600 -524.09715 -524.09715 -22740.589 -28902.1 15503.863 -54823.531 -524.09715 0 294658 -524.09726 -524.09726 -33327.605 -35241.556 13429.185 -78170.445 -524.09726 0 Loop time of 0.823129 on 1 procs for 117 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 = -524.096967954 -524.097256265 -524.097256265 Force two-norm initial, final = 70.9527 72.8944 Force max component initial, final = 58.2695 61.6939 Final line search alpha, max atom move = 3.95729e-08 2.44141e-06 Iterations, force evaluations = 117 2297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64672 | 0.64672 | 0.64672 | 0.0 | 78.57 Neigh | 0.053861 | 0.053861 | 0.053861 | 0.0 | 6.54 Comm | 0.028483 | 0.028483 | 0.028483 | 0.0 | 3.46 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.13 Other | | 0.09299 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 153 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 : 294658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294658 -524.60503 -524.60503 4493564.4 1240017.6 9657923.5 2582752 -524.60503 0 294700 -525.01467 -525.01467 -137089.22 -101857.95 2104.8735 -311514.57 -525.01467 0 294800 -525.01508 -525.01508 -57155.071 -33783.967 -89174.703 -48506.544 -525.01508 0 294900 -525.01545 -525.01545 -45396.704 -32743.001 -50111.724 -53335.386 -525.01545 0 295000 -525.02015 -525.02015 -22341.617 -26654.41 6332.4586 -46702.901 -525.02015 0 295100 -525.02049 -525.02049 -55129.744 -41717.643 -31961.516 -91710.073 -525.02049 0 295196 -525.02184 -525.02184 -112521.36 -68518.976 -82940.244 -186104.87 -525.02184 0 Loop time of 3.44684 on 1 procs for 538 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.605029258 -525.021836845 -525.021838163 Force two-norm initial, final = 8069.8 172.08 Force max component initial, final = 7622.26 146.804 Final line search alpha, max atom move = 2.16157e-08 3.17327e-06 Iterations, force evaluations = 538 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8837 | 2.8837 | 2.8837 | 0.0 | 83.66 Neigh | 0.12289 | 0.12289 | 0.12289 | 0.0 | 3.57 Comm | 0.10912 | 0.10912 | 0.10912 | 0.0 | 3.17 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.00 Modify | 0.0042412 | 0.0042412 | 0.0042412 | 0.0 | 0.12 Other | | 0.3268 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 299 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 : 295196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295196 -523.82709 -523.82709 -78870.534 -65374.922 -5858.2542 -165378.43 -523.82709 0 295200 -523.8271 -523.8271 -133694.43 -98292.37 -16472.917 -286318 -523.8271 0 295300 -523.82856 -523.82856 -8272.4975 -22277.947 10109.41 -12648.956 -523.82856 0 295400 -523.8309 -523.8309 -40346.564 -41121.299 3612.2587 -83530.652 -523.8309 0 295500 -523.83117 -523.83117 6369.8959 -13125.143 12717.992 19516.838 -523.83117 0 295600 -525.96184 -525.96184 -326941.86 675956.2 -939691.82 -717089.96 -525.96184 0 295700 -526.12925 -526.12925 -14230.407 -24791.126 16920.195 -34820.291 -526.12925 0 295722 -526.1293 -526.1293 -105458.37 -35899.458 -43647.209 -236828.44 -526.1293 0 Loop time of 4.84524 on 1 procs for 526 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.827087355 -526.129295326 -526.129298899 Force two-norm initial, final = 142.958 196.28 Force max component initial, final = 130.475 186.16 Final line search alpha, max atom move = 1.25223e-07 2.33114e-05 Iterations, force evaluations = 526 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8726 | 3.8726 | 3.8726 | 0.0 | 79.93 Neigh | 0.26009 | 0.26009 | 0.26009 | 0.0 | 5.37 Comm | 0.16614 | 0.16614 | 0.16614 | 0.0 | 3.43 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.0053344 | 0.0053344 | 0.0053344 | 0.0 | 0.11 Other | | 0.5409 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 557 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295722 -525.6768 -525.6768 -9787941.3 -3031036 -20455434 -5877354 -525.6768 0 295800 -527.99625 -527.99625 -26775.862 -9254.6442 7229.4991 -78302.44 -527.99625 0 295900 -527.99631 -527.99631 -10233.746 -3022.1016 -2400.0066 -25279.13 -527.99631 0 296000 -527.99642 -527.99642 -25427.437 -9669.1712 -16283.95 -50329.189 -527.99642 0 296100 -527.99645 -527.99645 -8288.5432 298.89071 -639.89181 -24524.629 -527.99645 0 296200 -527.99646 -527.99646 -4571.6418 -1117.0644 6256.4023 -18854.263 -527.99646 0 296240 -527.99647 -527.99647 -13580.232 -3479.2565 -5766.808 -31494.632 -527.99647 0 Loop time of 4.39075 on 1 procs for 518 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.676801641 -527.996466031 -527.996466045 Force two-norm initial, final = 17861.3 25.9834 Force max component initial, final = 16113 24.8086 Final line search alpha, max atom move = 4.20288e-08 1.04268e-06 Iterations, force evaluations = 518 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4721 | 3.4721 | 3.4721 | 0.0 | 79.08 Neigh | 0.30586 | 0.30586 | 0.30586 | 0.0 | 6.97 Comm | 0.14524 | 0.14524 | 0.14524 | 0.0 | 3.31 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.014407 | 0.014407 | 0.014407 | 0.0 | 0.33 Other | | 0.453 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 739 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 : 296240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296240 -525.91835 -525.91835 -5576.8539 -1286.3344 10235.894 -25680.121 -525.91835 0 296300 -525.9185 -525.9185 -28621.987 -1426.6366 -7854.205 -76585.121 -525.9185 0 296400 -525.91862 -525.91862 -1714.0625 1067.5234 10731.401 -16941.112 -525.91862 0 296500 -525.9187 -525.9187 7969.901 9419.469 9948.9672 4541.2667 -525.9187 0 296600 -525.91896 -525.91896 -41389.874 -9955.2035 -9569.8232 -104644.6 -525.91896 0 296700 -525.91902 -525.91902 -39154.176 -3723.038 -14075.367 -99664.123 -525.91902 0 296765 -525.91907 -525.91907 -2359.8214 6888.8842 4199.8556 -18168.204 -525.91907 0 Loop time of 4.37986 on 1 procs for 525 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.918353764 -525.919066369 -525.919066452 Force two-norm initial, final = 22.5141 16.1052 Force max component initial, final = 20.2284 14.3127 Final line search alpha, max atom move = 5.8542e-08 8.37892e-07 Iterations, force evaluations = 525 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4983 | 3.4983 | 3.4983 | 0.0 | 79.87 Neigh | 0.30935 | 0.30935 | 0.30935 | 0.0 | 7.06 Comm | 0.13633 | 0.13633 | 0.13633 | 0.0 | 3.11 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.0048497 | 0.0048497 | 0.0048497 | 0.0 | 0.11 Other | | 0.431 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 646 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 : 296765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296765 -525.77125 -525.77125 -2082.9856 6584.5304 4207.4083 -17040.896 -525.77125 0 296800 -525.77127 -525.77127 -8520.7127 16261.269 -10550.971 -31272.436 -525.77127 0 296900 -525.77135 -525.77135 -39431.347 -3934.6857 -14664.05 -99695.305 -525.77135 0 297000 -525.77151 -525.77151 -41839.037 -10492.123 -10068.323 -104956.67 -525.77151 0 297076 -525.77159 -525.77159 -25156.281 -39714.199 32239.354 -67993.996 -525.77159 0 Loop time of 2.26384 on 1 procs for 311 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 = -525.771250726 -525.771588171 -525.771588171 Force two-norm initial, final = 15.2705 83.1332 Force max component initial, final = 13.4244 53.5667 Final line search alpha, max atom move = 4.5577e-08 2.44141e-06 Iterations, force evaluations = 311 6004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7895 | 1.7895 | 1.7895 | 0.0 | 79.05 Neigh | 0.14493 | 0.14493 | 0.14493 | 0.0 | 6.40 Comm | 0.079604 | 0.079604 | 0.079604 | 0.0 | 3.52 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.00 Modify | 0.0029173 | 0.0029173 | 0.0029173 | 0.0 | 0.13 Other | | 0.2468 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 368 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 : 297076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297076 -525.63826 -525.63826 -25109.525 -39912.394 32095.761 -67511.941 -525.63826 0 297100 -525.63829 -525.63829 6335.8281 13347.276 3506.2551 2153.9535 -525.63829 0 297200 -525.63833 -525.63833 1821.1071 13408.695 -122.19017 -7823.1836 -525.63833 0 297300 -525.63857 -525.63857 -13557.44 -43849.476 44964.494 -41787.338 -525.63857 0 297400 -525.63867 -525.63867 -42706.826 -12934.667 -8915.9524 -106269.86 -525.63867 0 297500 -525.63875 -525.63875 -2676.5907 4132.2291 5431.5079 -17593.509 -525.63875 0 297592 -525.63914 -525.63914 4014.4938 9642.6857 4985.9118 -2585.1162 -525.63914 0 Loop time of 3.75619 on 1 procs for 516 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.638262029 -525.639142215 -525.6391423 Force two-norm initial, final = 82.9197 9.45144 Force max component initial, final = 53.1864 7.59691 Final line search alpha, max atom move = 1.16488e-07 8.84946e-07 Iterations, force evaluations = 516 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9728 | 2.9728 | 2.9728 | 0.0 | 79.14 Neigh | 0.2386 | 0.2386 | 0.2386 | 0.0 | 6.35 Comm | 0.13415 | 0.13415 | 0.13415 | 0.0 | 3.57 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.00 Modify | 0.004957 | 0.004957 | 0.004957 | 0.0 | 0.13 Other | | 0.4056 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 609 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 : 297592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297592 -525.52991 -525.52991 4561.7156 9705.3365 5090.3891 -1110.5788 -525.52991 0 297600 -525.52991 -525.52991 -32499.46 -5630.2379 -8696.1632 -83171.978 -525.52991 0 297700 -525.52995 -525.52995 -42148.759 -8624.6394 -13303.99 -104517.65 -525.52995 0 297800 -525.53006 -525.53006 -270010.03 -120666.74 -80371.272 -608992.07 -525.53006 0 297900 -525.53073 -525.53073 -2202.7717 1924.2572 7129.4121 -15661.984 -525.53073 0 298000 -525.53076 -525.53076 -4356.1035 3309.5686 4140.9014 -20518.78 -525.53076 0 298100 -525.53079 -525.53079 -2770.0019 2532.9922 6068.3649 -16911.363 -525.53079 0 298103 -525.53079 -525.53079 -2769.018 2533.4679 6068.6623 -16909.184 -525.53079 0 Loop time of 4.01959 on 1 procs for 511 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.529910155 -525.530794525 -525.530794525 Force two-norm initial, final = 9.41075 15.075 Force max component initial, final = 7.64677 13.3245 Final line search alpha, max atom move = 9.16105e-08 1.22066e-06 Iterations, force evaluations = 511 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1341 | 3.1341 | 3.1341 | 0.0 | 77.97 Neigh | 0.32013 | 0.32013 | 0.32013 | 0.0 | 7.96 Comm | 0.14072 | 0.14072 | 0.14072 | 0.0 | 3.50 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.00 Modify | 0.0049567 | 0.0049567 | 0.0049567 | 0.0 | 0.12 Other | | 0.4195 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 822 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 : 298103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298103 -522.08526 -522.08526 -4040553.9 -844064.93 -2400404.7 -8877191.9 -522.08526 0 298200 -522.1996 -522.1996 -89776.059 -37059.616 -23108.991 -209159.57 -522.1996 0 298300 -522.1998 -522.1998 -32761.397 -7428.8566 -7704.3591 -83150.975 -522.1998 0 298400 -522.20086 -522.20086 6916.4757 5669.996 10006.359 5073.0725 -522.20086 0 298500 -522.20092 -522.20092 -27273.029 3588.6356 -15118.886 -70288.837 -522.20092 0 298600 -522.20096 -522.20096 -1685.0589 811.9368 8012.3882 -13879.502 -522.20096 0 298626 -522.20097 -522.20097 -32861.82 -4753.948 -11127.953 -82703.56 -522.20097 0 Loop time of 4.05376 on 1 procs for 523 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.085261236 -522.200972562 -522.200972617 Force two-norm initial, final = 7658.01 66.941 Force max component initial, final = 6995.09 65.1839 Final line search alpha, max atom move = 1.80438e-08 1.17617e-06 Iterations, force evaluations = 523 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2022 | 3.2022 | 3.2022 | 0.0 | 78.99 Neigh | 0.2698 | 0.2698 | 0.2698 | 0.0 | 6.66 Comm | 0.14725 | 0.14725 | 0.14725 | 0.0 | 3.63 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.0050318 | 0.0050318 | 0.0050318 | 0.0 | 0.12 Other | | 0.4294 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 662 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 : 298626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298626 -525.41451 -525.41451 -23307.238 -2863.1998 -5628.6325 -61429.881 -525.41451 0 298700 -525.41459 -525.41459 -3586.9517 -437.77927 7428.1307 -17751.206 -525.41459 0 298800 -525.41462 -525.41462 -4568.3359 5063.4767 1117.3419 -19885.826 -525.41462 0 298900 -525.41465 -525.41465 -2823.0224 -636.43336 8178.5177 -16011.151 -525.41465 0 298962 -525.41466 -525.41466 -4712.8388 1710.8677 4341.5843 -20190.968 -525.41466 0 Loop time of 2.57207 on 1 procs for 336 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.414512197 -525.414655565 -525.414655565 Force two-norm initial, final = 49.8666 17.0913 Force max component initial, final = 48.4146 15.9135 Final line search alpha, max atom move = 7.67088e-08 1.2207e-06 Iterations, force evaluations = 336 6694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9897 | 1.9897 | 1.9897 | 0.0 | 77.36 Neigh | 0.22081 | 0.22081 | 0.22081 | 0.0 | 8.58 Comm | 0.094054 | 0.094054 | 0.094054 | 0.0 | 3.66 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Modify | 0.0034165 | 0.0034165 | 0.0034165 | 0.0 | 0.13 Other | | 0.264 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 572 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 : 298962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298962 -525.10194 -525.10194 2174093.8 5202525.7 34224.29 1285531.5 -525.10194 0 299000 -527.43951 -527.43951 1323643 -1901618.5 197864.06 5674683.4 -527.43951 0 299100 -527.50803 -527.50803 -106686.28 74903.316 -56655.907 -338306.25 -527.50803 0 299123 -527.50803 -527.50803 -90023.949 82639.302 -51231.683 -301479.46 -527.50803 0 Loop time of 1.09298 on 1 procs for 161 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 = -525.101943358 -527.508034075 -527.508034075 Force two-norm initial, final = 4334.8 265.783 Force max component initial, final = 4100.34 237.701 Final line search alpha, max atom move = 2.05418e-08 4.88281e-06 Iterations, force evaluations = 161 2792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85061 | 0.85061 | 0.85061 | 0.0 | 77.82 Neigh | 0.089162 | 0.089162 | 0.089162 | 0.0 | 8.16 Comm | 0.039998 | 0.039998 | 0.039998 | 0.0 | 3.66 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.0013766 | 0.0013766 | 0.0013766 | 0.0 | 0.13 Other | | 0.1118 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 222 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 : 299123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299123 -525.43403 -525.43403 -148254.29 -56752.825 -51725.18 -336284.86 -525.43403 0 299200 -525.43413 -525.43413 -34868.411 2545.3395 -21432.887 -85717.685 -525.43413 0 299300 -525.43418 -525.43418 -6356.8227 6510.9106 -2930.411 -22650.968 -525.43418 0 299400 -525.43419 -525.43419 -4952.3285 3501.823 1179.9763 -19538.785 -525.43419 0 299500 -525.43421 -525.43421 -6135.1583 920.919 2823.4076 -22149.801 -525.43421 0 299535 -525.43421 -525.43421 -4531.3362 4033.919 967.37882 -18595.306 -525.43421 0 Loop time of 3.93005 on 1 procs for 412 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.434027269 -525.434213599 -525.434213599 Force two-norm initial, final = 277.802 15.8061 Force max component initial, final = 265.126 14.6608 Final line search alpha, max atom move = 8.32629e-08 1.2207e-06 Iterations, force evaluations = 412 8313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0547 | 3.0547 | 3.0547 | 0.0 | 77.73 Neigh | 0.32283 | 0.32283 | 0.32283 | 0.0 | 8.21 Comm | 0.12385 | 0.12385 | 0.12385 | 0.0 | 3.15 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.0040312 | 0.0040312 | 0.0040312 | 0.0 | 0.10 Other | | 0.4245 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 664 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 : 299535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299535 -525.4943 -525.4943 -4744.7183 3925.3621 1010.7205 -19170.238 -525.4943 0 299600 -525.4943 -525.4943 -4229.3531 4310.8293 1026.45 -18025.339 -525.4943 0 299700 -525.49439 -525.49439 -5634.976 2388.2445 1797.2093 -21090.382 -525.49439 0 299800 -525.49451 -525.49451 -45483.657 -10425.373 -16802.36 -109223.24 -525.49451 0 299858 -525.49453 -525.49453 -6239.074 693.64149 2929.4164 -22340.28 -525.49453 0 Loop time of 3.18123 on 1 procs for 323 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.494297901 -525.494534044 -525.494534044 Force two-norm initial, final = 16.1883 18.4496 Force max component initial, final = 15.114 17.6141 Final line search alpha, max atom move = 6.93027e-08 1.2207e-06 Iterations, force evaluations = 323 6563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4793 | 2.4793 | 2.4793 | 0.0 | 77.93 Neigh | 0.28229 | 0.28229 | 0.28229 | 0.0 | 8.87 Comm | 0.12622 | 0.12622 | 0.12622 | 0.0 | 3.97 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.0032306 | 0.0032306 | 0.0032306 | 0.0 | 0.10 Other | | 0.2902 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 514 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 : 299858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299858 -525.58994 -525.58994 -6529.5511 628.64037 2952.7009 -23169.995 -525.58994 0 299900 -525.58994 -525.58994 -5980.349 -1475.1429 5486.2103 -21952.114 -525.58994 0 300000 -525.59071 -525.59071 -5111.3467 3711.9548 509.87677 -19555.872 -525.59071 0 300100 -525.59075 -525.59075 -6159.258 2313.0784 1056.1803 -21847.033 -525.59075 0 300200 -525.59077 -525.59077 -6969.8436 -1486.7598 4210.6592 -23633.43 -525.59077 0 300300 -525.5908 -525.5908 -35810.752 -2380.9162 -17609.767 -87441.573 -525.5908 0 300357 -525.59082 -525.59082 -5192.3799 3613.177 471.64167 -19661.958 -525.59082 0 Loop time of 4.08892 on 1 procs for 499 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.589935744 -525.590824482 -525.590824483 Force two-norm initial, final = 19.0483 16.4622 Force max component initial, final = 18.2681 15.505 Final line search alpha, max atom move = 7.83791e-08 1.21526e-06 Iterations, force evaluations = 499 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1868 | 3.1868 | 3.1868 | 0.0 | 77.94 Neigh | 0.33441 | 0.33441 | 0.33441 | 0.0 | 8.18 Comm | 0.15354 | 0.15354 | 0.15354 | 0.0 | 3.75 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.0048618 | 0.0048618 | 0.0048618 | 0.0 | 0.12 Other | | 0.4092 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 768 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 : 300357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300357 -526.4908 -526.4908 4035678.5 3197031 55793.604 8854210.8 -526.4908 0 300400 -526.5046 -526.5046 2064178.1 2220810.6 -519860.52 4491584.2 -526.5046 0 300500 -526.50499 -526.50499 1997916.7 2187660.7 -538872.75 4344962 -526.50499 0 300600 -526.74092 -526.74092 -1751425.1 -48983.009 -1304278.7 -3901013.7 -526.74092 0 300700 -528.59631 -528.59631 -642806.94 -231705.18 -283695.44 -1413020.2 -528.59631 0 300800 -528.62741 -528.62741 -267.74347 8113.8022 -3517.7951 -5399.2375 -528.62741 0 300900 -528.62741 -528.62741 -11698.472 -72.695386 -4346.2619 -30676.458 -528.62741 0 300950 -528.62742 -528.62742 -12652.182 -5524.5138 364.59953 -32796.632 -528.62742 0 Loop time of 4.03511 on 1 procs for 593 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.490796309 -528.62741605 -528.62741605 Force two-norm initial, final = 7799.64 26.8025 Force max component initial, final = 6982.03 25.8701 Final line search alpha, max atom move = 4.71858e-08 1.2207e-06 Iterations, force evaluations = 593 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0753 | 3.0753 | 3.0753 | 0.0 | 76.21 Neigh | 0.42528 | 0.42528 | 0.42528 | 0.0 | 10.54 Comm | 0.15353 | 0.15353 | 0.15353 | 0.0 | 3.80 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.0046926 | 0.0046926 | 0.0046926 | 0.0 | 0.12 Other | | 0.3762 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 993 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 : 300950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300950 -527.72217 -527.72217 -9500.3361 -2481.5996 473.14765 -26492.556 -527.72217 0 301000 -527.72217 -527.72217 -18928.615 -3837.2352 -5614.6524 -47333.956 -527.72217 0 301100 -527.7222 -527.7222 -777.53596 2668.2707 2152.4803 -7153.3589 -527.7222 0 301114 -527.7222 -527.7222 -10538.035 1735.7817 -4626.6804 -28723.208 -527.7222 0 Loop time of 1.34302 on 1 procs for 164 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 = -527.722165932 -527.722203501 -527.722203501 Force two-norm initial, final = 21.637 23.4694 Force max component initial, final = 20.8979 22.6577 Final line search alpha, max atom move = 5.38758e-08 1.2207e-06 Iterations, force evaluations = 164 3333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.059 | 1.059 | 1.059 | 0.0 | 78.85 Neigh | 0.10387 | 0.10387 | 0.10387 | 0.0 | 7.73 Comm | 0.046311 | 0.046311 | 0.046311 | 0.0 | 3.45 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.0017283 | 0.0017283 | 0.0017283 | 0.0 | 0.13 Other | | 0.132 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 266 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 : 301114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301114 -524.20068 -524.20068 -6902382.6 -6426030.9 -10223171 -4057945.5 -524.20068 0 301200 -529.76323 -529.76323 248119.96 210050.71 1058383.1 -524073.94 -529.76323 0 301299 -529.79634 -529.79634 -48530.84 -21762.737 -27614.32 -96215.463 -529.79634 0 Loop time of 1.20532 on 1 procs for 185 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 = -524.200676936 -529.796337499 -529.796337499 Force two-norm initial, final = 10266.6 94.9535 Force max component initial, final = 8064.33 75.8011 Final line search alpha, max atom move = 3.2208e-08 2.44141e-06 Iterations, force evaluations = 185 3253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96497 | 0.96497 | 0.96497 | 0.0 | 80.06 Neigh | 0.079818 | 0.079818 | 0.079818 | 0.0 | 6.62 Comm | 0.041236 | 0.041236 | 0.041236 | 0.0 | 3.42 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.0014975 | 0.0014975 | 0.0014975 | 0.0 | 0.12 Other | | 0.1178 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 207 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 : 301299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301299 -528.01538 -528.01538 -83416.296 -22885.096 -109607.5 -117756.29 -528.01538 0 301300 -528.01538 -528.01538 -71086.48 -18158.647 -104646.96 -90453.828 -528.01538 0 301400 -528.03016 -528.03016 18795.48 -2541.1462 34672.421 24255.164 -528.03016 0 301460 -528.03022 -528.03022 -45490.439 4074.6644 -24431.621 -116114.36 -528.03022 0 Loop time of 1.03892 on 1 procs for 161 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 = -528.015382154 -528.030217787 -528.030217787 Force two-norm initial, final = 130.816 95.7888 Force max component initial, final = 92.7875 91.4619 Final line search alpha, max atom move = 2.66931e-08 2.44141e-06 Iterations, force evaluations = 161 2894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83525 | 0.83525 | 0.83525 | 0.0 | 80.40 Neigh | 0.061042 | 0.061042 | 0.061042 | 0.0 | 5.88 Comm | 0.036132 | 0.036132 | 0.036132 | 0.0 | 3.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.0013292 | 0.0013292 | 0.0013292 | 0.0 | 0.13 Other | | 0.1051 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 168 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 : 301460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301460 -528.17789 -528.17789 -48223.811 3671.3622 -29367.806 -118974.99 -528.17789 0 301500 -528.1779 -528.1779 -3499.526 4847.6372 4731.9407 -20078.156 -528.1779 0 301600 -528.17802 -528.17802 -50985.11 -17763.552 -10024.782 -125167 -528.17802 0 301700 -528.17804 -528.17804 -3002.0286 5555.4803 4350.4329 -18911.999 -528.17804 0 301800 -528.17811 -528.17811 -5719.1561 4366.5234 3371.4342 -24895.426 -528.17811 0 301900 -528.17844 -528.17844 -3885.1354 4804.8182 4218.652 -20678.876 -528.17844 0 301961 -528.17902 -528.17902 -66629.635 -15452.442 -25378.126 -159058.34 -528.17902 0 Loop time of 4.38426 on 1 procs for 501 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.177891059 -528.179014947 -528.179018559 Force two-norm initial, final = 98.7621 130.944 Force max component initial, final = 93.7202 125.316 Final line search alpha, max atom move = 1.37268e-07 1.7202e-05 Iterations, force evaluations = 501 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3813 | 3.3813 | 3.3813 | 0.0 | 77.12 Neigh | 0.39386 | 0.39386 | 0.39386 | 0.0 | 8.98 Comm | 0.14458 | 0.14458 | 0.14458 | 0.0 | 3.30 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.0049844 | 0.0049844 | 0.0049844 | 0.0 | 0.11 Other | | 0.4595 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 885 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301961 -528.32195 -528.32195 -67248.876 -15474.464 -25432.737 -160839.43 -528.32195 0 302000 -528.32195 -528.32195 -4215.2862 6481.4853 2337.6872 -21465.031 -528.32195 0 302100 -528.32373 -528.32373 -31138.359 -12058.706 -326.0481 -81030.324 -528.32373 0 302200 -528.32377 -528.32377 -4563.8458 6183.8807 1501.7372 -21377.155 -528.32377 0 302282 -528.32378 -528.32378 -4391.2948 6236.5729 1605.9187 -21016.376 -528.32378 0 Loop time of 2.79922 on 1 procs for 321 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.321947199 -528.323778965 -528.323778965 Force two-norm initial, final = 132.293 17.5123 Force max component initial, final = 126.716 16.5622 Final line search alpha, max atom move = 7.37031e-08 1.22069e-06 Iterations, force evaluations = 321 6377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.226 | 2.226 | 2.226 | 0.0 | 79.52 Neigh | 0.21807 | 0.21807 | 0.21807 | 0.0 | 7.79 Comm | 0.087843 | 0.087843 | 0.087843 | 0.0 | 3.14 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Modify | 0.0031803 | 0.0031803 | 0.0031803 | 0.0 | 0.11 Other | | 0.2641 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 568 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 : 302282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302282 -528.45243 -528.45243 -5053.1946 6094.506 1581.5265 -22835.616 -528.45243 0 302300 -528.45243 -528.45243 -1254.4331 7590.4883 3073.6625 -14427.45 -528.45243 0 302333 -528.45243 -528.45243 -4530.966 3421.115 4681.1017 -21695.115 -528.45243 0 Loop time of 0.469789 on 1 procs for 51 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.452428831 -528.452430627 -528.452430627 Force two-norm initial, final = 18.8519 17.9937 Force max component initial, final = 17.995 17.0963 Final line search alpha, max atom move = 7.14018e-08 1.2207e-06 Iterations, force evaluations = 51 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35902 | 0.35902 | 0.35902 | 0.0 | 76.42 Neigh | 0.045845 | 0.045845 | 0.045845 | 0.0 | 9.76 Comm | 0.026656 | 0.026656 | 0.026656 | 0.0 | 5.67 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.10 Other | | 0.03779 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 98 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 : 302333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302333 -511.07067 -511.07067 3571391.2 17606156 23398805 -30290787 -511.07067 0 302400 -518.83068 -518.83068 -147923.94 -1183151.4 1084061.2 -344681.66 -518.83068 0 302500 -528.18662 -528.18662 67491.179 71239.406 -36500.877 167735.01 -528.18662 0 302600 -528.188 -528.188 701651.96 -42501.605 589605.84 1557851.7 -528.188 0 302700 -528.19414 -528.19414 83.09456 -12506.062 -3375.8487 16131.194 -528.19414 0 302800 -528.19425 -528.19425 11307.733 -2661.3744 -4417.8936 41002.466 -528.19425 0 302886 -529.08638 -529.08638 20532.412 6440.5846 12127.907 43028.743 -529.08638 0 Loop time of 4.23189 on 1 procs for 553 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -511.07066754 -529.086382147 -529.086382149 Force two-norm initial, final = 37828.5 38.3169 Force max component initial, final = 23869.8 34.1496 Final line search alpha, max atom move = 7.12662e-08 2.43371e-06 Iterations, force evaluations = 553 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2566 | 3.2566 | 3.2566 | 0.0 | 76.95 Neigh | 0.34707 | 0.34707 | 0.34707 | 0.0 | 8.20 Comm | 0.16075 | 0.16075 | 0.16075 | 0.0 | 3.80 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.00 Modify | 0.0052888 | 0.0052888 | 0.0052888 | 0.0 | 0.12 Other | | 0.4621 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 725 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 : 302886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302886 -525.66337 -525.66337 -19825.498 -28619.627 4988.0172 -35844.885 -525.66337 0 302900 -525.66339 -525.66339 7052.5036 -4587.1404 2336.8199 23407.831 -525.66339 0 303000 -525.6639 -525.6639 3507.8131 -2808.3224 -1940.4799 15272.242 -525.6639 0 303100 -527.26593 -527.26593 1500.8483 -1035.2748 -343.88172 5881.7013 -527.26593 0 303200 -527.26864 -527.26864 5404.3989 7283.4205 -2582.3821 11512.158 -527.26864 0 303300 -527.426 -527.426 15765.288 5034.8155 4579.8196 37681.228 -527.426 0 303400 -527.42607 -527.42607 1692.9513 -1794.2036 733.84177 6139.2158 -527.42607 0 303407 -527.42607 -527.42607 1258.3334 -1956.6409 553.17855 5178.4624 -527.42607 0 Loop time of 4.16475 on 1 procs for 521 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.663367772 -527.426073534 -527.426073535 Force two-norm initial, final = 37.2251 5.2335 Force max component initial, final = 28.4336 4.10046 Final line search alpha, max atom move = 2.88724e-07 1.1839e-06 Iterations, force evaluations = 521 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2775 | 3.2775 | 3.2775 | 0.0 | 78.70 Neigh | 0.28976 | 0.28976 | 0.28976 | 0.0 | 6.96 Comm | 0.15109 | 0.15109 | 0.15109 | 0.0 | 3.63 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.00 Modify | 0.0055935 | 0.0055935 | 0.0055935 | 0.0 | 0.13 Other | | 0.4406 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 677 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 : 303407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303407 -527.47774 -527.47774 930.37213 -2184.3492 656.09597 4319.3696 -527.47774 0 303500 -527.47779 -527.47779 17945.652 4956.3967 6805.6205 42074.94 -527.47779 0 303600 -527.4779 -527.4779 3279.977 2591.5795 -2038.9738 9287.3254 -527.4779 0 303700 -527.47791 -527.47791 2051.8265 -1554.313 1078.0518 6631.7406 -527.47791 0 303800 -527.47792 -527.47792 -21102.474 -7440.2548 -11313.349 -44553.818 -527.47792 0 303900 -527.47794 -527.47794 3775.9898 533.48289 380.30876 10414.178 -527.47794 0 303906 -527.47794 -527.47794 4027.0921 412.37467 701.98498 10966.917 -527.47794 0 Loop time of 4.08674 on 1 procs for 499 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.477738078 -527.47793969 -527.477939933 Force two-norm initial, final = 4.83141 9.40098 Force max component initial, final = 3.41773 8.67707 Final line search alpha, max atom move = 4.3254e-08 3.75318e-07 Iterations, force evaluations = 499 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2595 | 3.2595 | 3.2595 | 0.0 | 79.76 Neigh | 0.23536 | 0.23536 | 0.23536 | 0.0 | 5.76 Comm | 0.14601 | 0.14601 | 0.14601 | 0.0 | 3.57 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.0055468 | 0.0055468 | 0.0055468 | 0.0 | 0.14 Other | | 0.4403 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 557 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 : 303906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303906 -527.49961 -527.49961 3756.9526 60.907136 767.36752 10442.583 -527.49961 0 304000 -527.49991 -527.49991 3873.275 5299.743 -4121.0203 10441.102 -527.49991 0 304100 -527.5011 -527.5011 69038.498 14958.208 38597.325 153559.96 -527.5011 0 304200 -527.50122 -527.50122 2839.94 103.27832 1595.7992 6820.7426 -527.50122 0 304300 -527.50163 -527.50163 3167.9368 7434.875 -5374.4075 7443.3427 -527.50163 0 304396 -527.50167 -527.50167 37914.937 7844.235 21444.735 84455.841 -527.50167 0 Loop time of 3.98679 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 = max force evaluations Energy initial, next-to-last, final = -527.499612541 -527.501666764 -527.501667075 Force two-norm initial, final = 9.03243 71.333 Force max component initial, final = 8.26224 66.7836 Final line search alpha, max atom move = 1.13484e-07 7.57885e-06 Iterations, force evaluations = 490 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1569 | 3.1569 | 3.1569 | 0.0 | 79.18 Neigh | 0.25374 | 0.25374 | 0.25374 | 0.0 | 6.36 Comm | 0.14624 | 0.14624 | 0.14624 | 0.0 | 3.67 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.0055275 | 0.0055275 | 0.0055275 | 0.0 | 0.14 Other | | 0.4243 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 613 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 : 304396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304396 -527.49704 -527.49704 37720.757 7418.1763 21487.743 84256.353 -527.49704 0 304400 -527.49704 -527.49704 11799.984 -2534.261 10996.765 26937.449 -527.49704 0 304500 -527.49705 -527.49705 4138.0928 1029.482 1589.5912 9795.2052 -527.49705 0 304600 -527.49707 -527.49707 3435.7389 7707.4155 -5645.9509 8245.7521 -527.49707 0 304700 -527.49708 -527.49708 -820.73773 742.06838 -1948.9793 -1255.3023 -527.49708 0 304800 -527.49716 -527.49716 -558.95773 -1244.3721 349.52307 -782.02412 -527.49716 0 304878 -527.49718 -527.49718 -9807.5407 -5681.0101 -2557.0206 -21184.591 -527.49718 0 Loop time of 3.8983 on 1 procs for 482 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.497035299 -527.497176848 -527.497177103 Force two-norm initial, final = 71.1641 17.6156 Force max component initial, final = 66.6258 16.7515 Final line search alpha, max atom move = 1.10355e-06 1.84861e-05 Iterations, force evaluations = 482 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0924 | 3.0924 | 3.0924 | 0.0 | 79.33 Neigh | 0.25776 | 0.25776 | 0.25776 | 0.0 | 6.61 Comm | 0.13964 | 0.13964 | 0.13964 | 0.0 | 3.58 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.0052671 | 0.0052671 | 0.0052671 | 0.0 | 0.14 Other | | 0.4031 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 636 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 : 304878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304878 -527.47052 -527.47052 -9857.4232 -6055.2517 -2468.3987 -21048.619 -527.47052 0 304900 -527.47052 -527.47052 2697.6116 -1039.1854 2417.1467 6714.8737 -527.47052 0 305000 -527.47057 -527.47057 4615.8299 1378.2186 1548.6143 10920.657 -527.47057 0 305100 -527.47059 -527.47059 16894.252 2255.7642 10409.502 38017.49 -527.47059 0 305200 -527.47063 -527.47063 19379.221 6306.1954 8325.684 43505.783 -527.47063 0 305211 -527.47063 -527.47063 3862.7201 287.22502 2106.1447 9194.7905 -527.47063 0 Loop time of 2.2131 on 1 procs for 333 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.470518015 -527.470634118 -527.470634118 Force two-norm initial, final = 17.5804 8.2289 Force max component initial, final = 16.6439 7.27049 Final line search alpha, max atom move = 1.67898e-07 1.2207e-06 Iterations, force evaluations = 333 7022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7615 | 1.7615 | 1.7615 | 0.0 | 79.59 Neigh | 0.15673 | 0.15673 | 0.15673 | 0.0 | 7.08 Comm | 0.078957 | 0.078957 | 0.078957 | 0.0 | 3.57 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.0027316 | 0.0027316 | 0.0027316 | 0.0 | 0.12 Other | | 0.2131 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 463 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 : 305211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305211 -527.42731 -527.42731 3989.6469 56.484095 2266.9463 9645.5103 -527.42731 0 305300 -527.42733 -527.42733 -1412.4425 -1554.9074 -414.48778 -2267.9323 -527.42733 0 305400 -527.42734 -527.42734 -9025.1931 -397.22949 -7593.3513 -19084.999 -527.42734 0 305500 -527.42736 -527.42736 -8857.2142 -3661.9544 -4145.1549 -18764.534 -527.42736 0 305600 -527.42745 -527.42745 1358.6568 724.17479 -413.06288 3764.8584 -527.42745 0 305698 -527.42747 -527.42747 -7113.4709 1552.5258 -7951.2005 -14941.738 -527.42747 0 Loop time of 3.16757 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 = max force evaluations Energy initial, next-to-last, final = -527.427313249 -527.427472006 -527.427472012 Force two-norm initial, final = 8.55105 14.0174 Force max component initial, final = 7.62686 11.8143 Final line search alpha, max atom move = 1.53932e-07 1.81859e-06 Iterations, force evaluations = 487 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5745 | 2.5745 | 2.5745 | 0.0 | 81.28 Neigh | 0.16241 | 0.16241 | 0.16241 | 0.0 | 5.13 Comm | 0.1111 | 0.1111 | 0.1111 | 0.0 | 3.51 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Modify | 0.0042017 | 0.0042017 | 0.0042017 | 0.0 | 0.13 Other | | 0.3153 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 465 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 : 305698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305698 -525.09117 -525.09117 -20868785 -4235180.3 -12437866 -45933310 -525.09117 0 305700 -525.71144 -525.71144 9761654 7289338.8 225420.24 21770203 -525.71144 0 305782 -528.48166 -528.48166 447463.02 70490.888 280198.77 991699.4 -528.48166 0 Loop time of 0.559522 on 1 procs for 84 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.091174564 -528.481662027 -528.481662027 Force two-norm initial, final = 39737.6 882.702 Force max component initial, final = 36318.9 784.093 Final line search alpha, max atom move = 2.49094e-08 1.95312e-05 Iterations, force evaluations = 84 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43013 | 0.43013 | 0.43013 | 0.0 | 76.88 Neigh | 0.049363 | 0.049363 | 0.049363 | 0.0 | 8.82 Comm | 0.020621 | 0.020621 | 0.020621 | 0.0 | 3.69 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.14 Other | | 0.05863 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 109 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 : 305782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305782 -523.20601 -523.20601 -20597928 -3619063 -12256569 -45918153 -523.20601 0 305800 -528.40568 -528.40568 278754.42 290061.75 -72381.01 618582.52 -528.40568 0 305900 -528.58922 -528.58922 -205795.37 427766.63 -594868.84 -450283.9 -528.58922 0 305917 -528.59268 -528.59268 145914.27 63979.43 47674.887 326088.49 -528.59268 0 Loop time of 0.810685 on 1 procs for 135 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.206009818 -528.592684923 -528.592684923 Force two-norm initial, final = 39955.8 276.43 Force max component initial, final = 36303 257.807 Final line search alpha, max atom move = 3.78796e-08 9.76562e-06 Iterations, force evaluations = 135 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62002 | 0.62002 | 0.62002 | 0.0 | 76.48 Neigh | 0.079736 | 0.079736 | 0.079736 | 0.0 | 9.84 Comm | 0.029991 | 0.029991 | 0.029991 | 0.0 | 3.70 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.12 Other | | 0.07989 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 202 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 : 305917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305917 -527.26778 -527.26778 -35708.022 32158.624 -60573.802 -78708.889 -527.26778 0 306000 -527.26801 -527.26801 4765.847 1504.4888 1652.592 11140.46 -527.26801 0 306100 -527.26802 -527.26802 6734.0962 2188.2617 2563.1923 15450.835 -527.26802 0 306122 -527.26802 -527.26802 4812.7573 1630.4817 1612.8515 11194.939 -527.26802 0 Loop time of 1.35378 on 1 procs for 205 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.267783227 -527.26802096 -527.26802096 Force two-norm initial, final = 93.0171 9.48814 Force max component initial, final = 62.2277 8.85074 Final line search alpha, max atom move = 1.37921e-07 1.2207e-06 Iterations, force evaluations = 205 4353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0635 | 1.0635 | 1.0635 | 0.0 | 78.56 Neigh | 0.11146 | 0.11146 | 0.11146 | 0.0 | 8.23 Comm | 0.049174 | 0.049174 | 0.049174 | 0.0 | 3.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.0016038 | 0.0016038 | 0.0016038 | 0.0 | 0.12 Other | | 0.128 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 331 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 : 306122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306122 -526.97183 -526.97183 -964901.74 -2023381 -304226.26 -567097.94 -526.97183 0 306200 -527.30337 -527.30337 57450.475 4235.0041 37871.267 130245.15 -527.30337 0 306300 -529.17056 -529.17056 1582442.9 901234.72 741161.16 3104932.8 -529.17056 0 306400 -529.20691 -529.20691 -81999.978 73469.408 -129103.51 -190365.83 -529.20691 0 306500 -529.21084 -529.21084 -11465.879 -8260.5089 -8759.6609 -17377.468 -529.21084 0 306600 -529.21531 -529.21531 -8542.4785 33925.663 -31023.755 -28529.343 -529.21531 0 306689 -529.21736 -529.21736 67599.736 -14882.846 58598.815 159083.24 -529.21736 0 Loop time of 3.34911 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 = max force evaluations Energy initial, next-to-last, final = -526.971830597 -529.217359966 -529.217359966 Force two-norm initial, final = 1701.01 158.289 Force max component initial, final = 1599.69 125.733 Final line search alpha, max atom move = 7.76692e-08 9.76561e-06 Iterations, force evaluations = 567 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6347 | 2.6347 | 2.6347 | 0.0 | 78.67 Neigh | 0.25758 | 0.25758 | 0.25758 | 0.0 | 7.69 Comm | 0.12788 | 0.12788 | 0.12788 | 0.0 | 3.82 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.00 Modify | 0.0043001 | 0.0043001 | 0.0043001 | 0.0 | 0.13 Other | | 0.3246 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 724 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 : 306689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306689 -529.10662 -529.10662 73380.804 -3467.8445 60507.273 163102.98 -529.10662 0 306700 -529.10668 -529.10668 19284.586 -7337.7723 21711.538 43479.993 -529.10668 0 306800 -529.10677 -529.10677 -33117.233 -3868.2527 -23353.83 -72129.618 -529.10677 0 306900 -529.10678 -529.10678 1234.3858 -403.81641 593.6371 3513.3368 -529.10678 0 306908 -529.10678 -529.10678 1231.0864 -404.89311 592.11226 3506.0401 -529.10678 0 Loop time of 1.80614 on 1 procs for 219 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 = -529.106616251 -529.10678472 -529.10678472 Force two-norm initial, final = 158.988 3.55175 Force max component initial, final = 128.925 2.77127 Final line search alpha, max atom move = 4.4048e-07 1.22069e-06 Iterations, force evaluations = 219 4372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4202 | 1.4202 | 1.4202 | 0.0 | 78.63 Neigh | 0.11967 | 0.11967 | 0.11967 | 0.0 | 6.63 Comm | 0.065887 | 0.065887 | 0.065887 | 0.0 | 3.65 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.0023141 | 0.0023141 | 0.0023141 | 0.0 | 0.13 Other | | 0.198 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 289 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 : 306908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306908 -529.0818 -529.0818 1477.4831 -516.77752 722.15996 4227.0668 -529.0818 0 307000 -529.08182 -529.08182 35605.321 12386.617 14740.353 79688.993 -529.08182 0 307100 -529.08183 -529.08183 -169.64834 -236.33763 -769.30332 496.69593 -529.08183 0 307200 -529.08184 -529.08184 -3684.2135 -1684.1415 -2052.6603 -7315.8387 -529.08184 0 307300 -529.08185 -529.08185 4745.468 727.26979 2187.7105 11321.424 -529.08185 0 307400 -529.08185 -529.08185 49.275616 -161.4906 -608.94968 918.26713 -529.08185 0 307404 -529.08185 -529.08185 -1313.4596 -968.89184 -863.36278 -2108.124 -529.08185 0 Loop time of 4.0664 on 1 procs for 496 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.081802402 -529.081854369 -529.081854378 Force two-norm initial, final = 4.02568 2.11858 Force max component initial, final = 3.34119 1.66627 Final line search alpha, max atom move = 2.06413e-07 3.43938e-07 Iterations, force evaluations = 496 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2454 | 3.2454 | 3.2454 | 0.0 | 79.81 Neigh | 0.2394 | 0.2394 | 0.2394 | 0.0 | 5.89 Comm | 0.13782 | 0.13782 | 0.13782 | 0.0 | 3.39 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.00 Modify | 0.025142 | 0.025142 | 0.025142 | 0.0 | 0.62 Other | | 0.4186 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 559 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 : 307404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307404 -529.06766 -529.06766 -1099.2957 -992.10488 -782.85014 -1522.9321 -529.06766 0 307426 -529.06766 -529.06766 2033.8298 1178.8998 -510.55229 5433.1419 -529.06766 0 Loop time of 0.161964 on 1 procs for 22 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 = -529.067657611 -529.067657836 -529.067657836 Force two-norm initial, final = 1.75688 4.88812 Force max component initial, final = 1.20373 4.29437 Final line search alpha, max atom move = 2.84257e-07 1.2207e-06 Iterations, force evaluations = 22 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12608 | 0.12608 | 0.12608 | 0.0 | 77.85 Neigh | 0.013802 | 0.013802 | 0.013802 | 0.0 | 8.52 Comm | 0.006052 | 0.006052 | 0.006052 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.13 Other | | 0.01581 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 38 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 : 307426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307426 -517.36442 -517.36442 -20999863 -48258202 -2249686.9 -12491701 -517.36442 0 307500 -530.09126 -530.09126 1573.7344 -48590.795 52566.009 745.98922 -530.09126 0 307600 -530.09188 -530.09188 -79804.959 -60403.289 -16483.18 -162528.41 -530.09188 0 307700 -530.18658 -530.18658 55682.482 -4986.5665 18212.115 153821.9 -530.18658 0 307800 -530.18669 -530.18669 3085.0715 3771.8879 488.60065 4994.7261 -530.18669 0 307900 -530.1867 -530.1867 9614.5739 4157.3973 4583.1967 20103.128 -530.1867 0 307962 -530.1867 -530.1867 -531.07031 208.92718 -477.7648 -1324.3733 -530.1867 0 Loop time of 3.27076 on 1 procs for 536 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -517.364415339 -530.186702923 -530.186702925 Force two-norm initial, final = 39716.4 1.58004 Force max component initial, final = 38143.4 1.04513 Final line search alpha, max atom move = 3.84659e-07 4.0202e-07 Iterations, force evaluations = 536 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5912 | 2.5912 | 2.5912 | 0.0 | 79.22 Neigh | 0.23585 | 0.23585 | 0.23585 | 0.0 | 7.21 Comm | 0.11792 | 0.11792 | 0.11792 | 0.0 | 3.61 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.00 Modify | 0.0041485 | 0.0041485 | 0.0041485 | 0.0 | 0.13 Other | | 0.3216 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 692 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 : 307962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307962 -529.07426 -529.07426 1992.3411 5682.8005 -90.887452 385.11019 -529.07426 0 308000 -529.07427 -529.07427 15090.754 13204.747 2610.588 29456.927 -529.07427 0 308100 -529.07459 -529.07459 105809.15 46124.552 40153.489 231149.41 -529.07459 0 308200 -529.07478 -529.07478 251.87588 3033.9887 376.07063 -2654.4316 -529.07478 0 308300 -529.0748 -529.0748 40092.832 29273.399 5449.4857 85555.611 -529.0748 0 308400 -529.07481 -529.07481 35867.689 17271.994 14046.893 76284.181 -529.07481 0 308479 -529.07482 -529.07482 3632.8376 3309.9028 2723.7122 4864.8977 -529.07482 0 Loop time of 3.00438 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 = max force evaluations Energy initial, next-to-last, final = -529.07425817 -529.074817903 -529.074817936 Force two-norm initial, final = 4.58705 5.37266 Force max component initial, final = 4.48573 3.84115 Final line search alpha, max atom move = 1.13045e-07 4.34222e-07 Iterations, force evaluations = 517 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4538 | 2.4538 | 2.4538 | 0.0 | 81.67 Neigh | 0.13915 | 0.13915 | 0.13915 | 0.0 | 4.63 Comm | 0.10514 | 0.10514 | 0.10514 | 0.0 | 3.50 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.00 Modify | 0.0039473 | 0.0039473 | 0.0039473 | 0.0 | 0.13 Other | | 0.3023 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 425 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 : 308479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308479 -529.80637 -529.80637 -2947506.7 -6206765.3 -924572.01 -1711182.9 -529.80637 0 308500 -529.96995 -529.96995 -158178.09 -32625.018 30402.196 -472311.44 -529.96995 0 308600 -529.97123 -529.97123 4662.5871 4521.4034 1216.9187 8249.4392 -529.97123 0 308631 -529.97123 -529.97123 9303.4177 2975.42 4700.778 20234.055 -529.97123 0 Loop time of 0.953315 on 1 procs for 152 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.806365056 -529.971230377 -529.971230377 Force two-norm initial, final = 5213.5 17.001 Force max component initial, final = 4900.38 15.9735 Final line search alpha, max atom move = 1.52841e-07 2.44141e-06 Iterations, force evaluations = 152 2975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76812 | 0.76812 | 0.76812 | 0.0 | 80.57 Neigh | 0.054427 | 0.054427 | 0.054427 | 0.0 | 5.71 Comm | 0.0336 | 0.0336 | 0.0336 | 0.0 | 3.52 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.14 Other | | 0.09584 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 161 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 : 308631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308631 -529.12837 -529.12837 11153.387 6969.2601 5265.1605 21225.74 -529.12837 0 308700 -529.12846 -529.12846 2452.6262 5458.1888 -316.13103 2215.8209 -529.12846 0 308800 -529.12854 -529.12854 -14981.978 -12581.39 4059.6026 -36424.146 -529.12854 0 308900 -529.12916 -529.12916 4290.496 1540.6633 4027.3567 7303.468 -529.12916 0 309000 -529.12916 -529.12916 8786.8568 2169.8188 6882.3554 17308.396 -529.12916 0 309100 -529.12917 -529.12917 4609.8812 4036.3827 1603.1081 8190.1526 -529.12917 0 309146 -529.12917 -529.12917 2796.846 1350.3507 2853.6394 4186.5479 -529.12917 0 Loop time of 3.03656 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 = max force evaluations Energy initial, next-to-last, final = -529.128366588 -529.129174703 -529.129174735 Force two-norm initial, final = 18.5099 4.38111 Force max component initial, final = 16.7566 3.30662 Final line search alpha, max atom move = 2.26093e-07 7.47601e-07 Iterations, force evaluations = 515 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4754 | 2.4754 | 2.4754 | 0.0 | 81.52 Neigh | 0.14278 | 0.14278 | 0.14278 | 0.0 | 4.70 Comm | 0.10767 | 0.10767 | 0.10767 | 0.0 | 3.55 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.0041575 | 0.0041575 | 0.0041575 | 0.0 | 0.14 Other | | 0.3064 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 425 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 : 309146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309146 -529.1727 -529.1727 3647.1994 1791.7745 2989.7794 6160.0443 -529.1727 0 309200 -529.17271 -529.17271 933.88996 1055.2066 1587.4836 158.97969 -529.17271 0 309300 -529.17271 -529.17271 2425.9987 3143.254 614.12655 3520.6156 -529.17271 0 309400 -529.17272 -529.17272 2203.0978 2049.2843 1555.6682 3004.3409 -529.17272 0 309479 -529.17283 -529.17283 9870.5378 7382.3457 1960.7747 20268.493 -529.17283 0 Loop time of 1.88322 on 1 procs for 333 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.172702845 -529.172825155 -529.172825155 Force two-norm initial, final = 5.82478 18.8647 Force max component initial, final = 4.86486 16.0081 Final line search alpha, max atom move = 1.52511e-07 2.44141e-06 Iterations, force evaluations = 333 6342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5138 | 1.5138 | 1.5138 | 0.0 | 80.39 Neigh | 0.11749 | 0.11749 | 0.11749 | 0.0 | 6.24 Comm | 0.067362 | 0.067362 | 0.067362 | 0.0 | 3.58 Output | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.00 Modify | 0.0023968 | 0.0023968 | 0.0023968 | 0.0 | 0.13 Other | | 0.1821 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 370 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 : 309479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309479 -530.05889 -530.05889 1805417.6 1283032.1 193348.06 3939872.7 -530.05889 0 309500 -530.09918 -530.09918 195986.58 270768.54 -114537.38 431728.59 -530.09918 0 309600 -530.10013 -530.10013 1874.5396 743.27957 2156.0262 2724.3131 -530.10013 0 309700 -530.10015 -530.10015 5748.8005 6585.5945 -603.63268 11264.44 -530.10015 0 309800 -530.10016 -530.10016 2244.6044 -164.64981 3284.6221 3613.8409 -530.10016 0 309900 -530.10023 -530.10023 561.68225 2245.7177 -512.76141 -47.909536 -530.10023 0 309982 -530.10024 -530.10024 3396.527 1630.1885 2282.7887 6276.6039 -530.10024 0 Loop time of 2.94908 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.058891112 -530.100240612 -530.100240612 Force two-norm initial, final = 3443.74 5.76818 Force max component initial, final = 3111.68 4.95754 Final line search alpha, max atom move = 2.46231e-07 1.2207e-06 Iterations, force evaluations = 503 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3944 | 2.3944 | 2.3944 | 0.0 | 81.19 Neigh | 0.15582 | 0.15582 | 0.15582 | 0.0 | 5.28 Comm | 0.10468 | 0.10468 | 0.10468 | 0.0 | 3.55 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.0038815 | 0.0038815 | 0.0038815 | 0.0 | 0.13 Other | | 0.2903 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 497 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 : 309982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309982 -530.03938 -530.03938 1307648.2 862864.13 141804.18 2918276.4 -530.03938 0 310000 -530.17345 -530.17345 7930.4784 73291.318 -49269.787 -230.09506 -530.17345 0 310100 -530.39962 -530.39962 -605.95191 1642.7165 -875.52198 -2585.0502 -530.39962 0 310200 -530.39981 -530.39981 -12681.006 -5188.8059 -3487.1844 -29367.029 -530.39981 0 310300 -530.40108 -530.40108 -16264.881 2569.5657 -14450.164 -36914.045 -530.40108 0 310352 -530.40108 -530.40108 15616.072 4933.4303 8454.3841 33460.403 -530.40108 0 Loop time of 2.05254 on 1 procs for 370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.039383638 -530.401081069 -530.401081069 Force two-norm initial, final = 2865.53 28.7318 Force max component initial, final = 2304.96 26.4296 Final line search alpha, max atom move = 3.69496e-07 9.76562e-06 Iterations, force evaluations = 370 6893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6507 | 1.6507 | 1.6507 | 0.0 | 80.42 Neigh | 0.12607 | 0.12607 | 0.12607 | 0.0 | 6.14 Comm | 0.073559 | 0.073559 | 0.073559 | 0.0 | 3.58 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.0025861 | 0.0025861 | 0.0025861 | 0.0 | 0.13 Other | | 0.1995 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 394 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 : 310352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310352 -529.32434 -529.32434 19297.535 7700.9917 8848.5162 41343.097 -529.32434 0 310400 -529.32434 -529.32434 969.92522 2912.6266 -779.58521 776.7343 -529.32434 0 310500 -529.32435 -529.32435 -1756.4982 -338.9652 336.94222 -5267.4717 -529.32435 0 310600 -529.32438 -529.32438 -5524.6277 4486.2888 -7554.0473 -13506.125 -529.32438 0 310700 -529.32439 -529.32439 602.4623 7252.9765 -5467.8827 22.293117 -529.32439 0 310800 -529.32442 -529.32442 -5267.572 -1055.7847 -1828.3972 -12918.534 -529.32442 0 310851 -529.32444 -529.32444 1337.0851 1211.9986 1125.9528 1673.3038 -529.32444 0 Loop time of 2.89916 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.324336023 -529.324435346 -529.324435347 Force two-norm initial, final = 34.6487 2.70267 Force max component initial, final = 32.6539 1.32168 Final line search alpha, max atom move = 7.01342e-07 9.26947e-07 Iterations, force evaluations = 499 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3701 | 2.3701 | 2.3701 | 0.0 | 81.75 Neigh | 0.13727 | 0.13727 | 0.13727 | 0.0 | 4.73 Comm | 0.10241 | 0.10241 | 0.10241 | 0.0 | 3.53 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.00 Modify | 0.0037978 | 0.0037978 | 0.0037978 | 0.0 | 0.13 Other | | 0.2855 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 438 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 : 310851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310851 -529.35717 -529.35717 1336.7879 1539.7976 1035.6739 1434.8921 -529.35717 0 310900 -529.35718 -529.35718 6702.9151 1974.1426 4763.5815 13371.021 -529.35718 0 310931 -529.35718 -529.35718 6082.0931 1774.356 4474.1304 11997.793 -529.35718 0 Loop time of 0.46599 on 1 procs for 80 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.357170109 -529.357179141 -529.357179141 Force two-norm initial, final = 2.72266 10.646 Force max component initial, final = 1.21621 9.47651 Final line search alpha, max atom move = 2.57627e-07 2.4414e-06 Iterations, force evaluations = 80 1625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3711 | 0.3711 | 0.3711 | 0.0 | 79.64 Neigh | 0.032793 | 0.032793 | 0.032793 | 0.0 | 7.04 Comm | 0.016882 | 0.016882 | 0.016882 | 0.0 | 3.62 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.12 Other | | 0.04463 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 108 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 : 310931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310931 -529.29741 -529.29741 -1214951.9 -829810.59 -126443.46 -2688601.7 -529.29741 0 311000 -529.44361 -529.44361 101356.86 37680.947 44231.291 222158.35 -529.44361 0 311005 -529.44361 -529.44361 100806.16 37498.735 43979.493 220940.26 -529.44361 0 Loop time of 0.366399 on 1 procs for 74 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.297406375 -529.443605789 -529.443605789 Force two-norm initial, final = 2342.79 193.237 Force max component initial, final = 2123.6 174.509 Final line search alpha, max atom move = 5.59606e-08 9.76562e-06 Iterations, force evaluations = 74 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28 | 0.28 | 0.28 | 0.0 | 76.42 Neigh | 0.038389 | 0.038389 | 0.038389 | 0.0 | 10.48 Comm | 0.013757 | 0.013757 | 0.013757 | 0.0 | 3.75 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.13 Other | | 0.03377 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 126 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311005 -529.95232 -529.95232 5282394.6 2485330.1 1660053.2 11701801 -529.95232 0 311100 -530.24087 -530.24087 21811.851 652.77547 18373.468 46409.309 -530.24087 0 311200 -530.24104 -530.24104 -16294.685 -5296.0773 -5923.4498 -37664.529 -530.24104 0 311300 -530.24108 -530.24108 4161.1174 7279.5366 -2243.0079 7446.8235 -530.24108 0 311400 -530.2411 -530.2411 36208.677 25238.076 5034.0276 78353.927 -530.2411 0 311500 -530.24113 -530.24113 -4599.0263 -1639.4996 -254.45796 -11903.121 -530.24113 0 311519 -530.24114 -530.24114 -36671.846 15369.156 -42553.394 -82831.3 -530.24114 0 Loop time of 3.1523 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 = max force evaluations Energy initial, next-to-last, final = -529.952320792 -530.241134765 -530.241137422 Force two-norm initial, final = 10015.3 77.1417 Force max component initial, final = 9242.37 65.4243 Final line search alpha, max atom move = 3.41411e-06 0.000223366 Iterations, force evaluations = 514 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5334 | 2.5334 | 2.5334 | 0.0 | 80.37 Neigh | 0.18078 | 0.18078 | 0.18078 | 0.0 | 5.73 Comm | 0.1138 | 0.1138 | 0.1138 | 0.0 | 3.61 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.0042276 | 0.0042276 | 0.0042276 | 0.0 | 0.13 Other | | 0.32 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 541 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 : 311519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311519 -529.32137 -529.32137 -36584.248 15578.422 -42559.387 -82771.78 -529.32137 0 311600 -529.3215 -529.3215 34075.307 31370.651 -2782.6479 73637.919 -529.3215 0 311700 -529.32151 -529.32151 -3138.3432 -430.51373 -387.26609 -8597.2497 -529.32151 0 311800 -529.32176 -529.32176 215695.76 57054.231 114452.87 475580.17 -529.32176 0 311813 -529.32176 -529.32176 215560.9 57010.19 114390.61 475281.91 -529.32176 0 Loop time of 1.63955 on 1 procs for 294 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.321371947 -529.321757572 -529.321757572 Force two-norm initial, final = 77.1231 396.891 Force max component initial, final = 65.3775 375.486 Final line search alpha, max atom move = 5.20159e-08 1.95313e-05 Iterations, force evaluations = 294 5656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3271 | 1.3271 | 1.3271 | 0.0 | 80.94 Neigh | 0.090134 | 0.090134 | 0.090134 | 0.0 | 5.50 Comm | 0.058909 | 0.058909 | 0.058909 | 0.0 | 3.59 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.0021248 | 0.0021248 | 0.0021248 | 0.0 | 0.13 Other | | 0.1613 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 285 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 : 311813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311813 -529.25521 -529.25521 217457.72 59515.795 116097.82 476759.55 -529.25521 0 311900 -529.25527 -529.25527 -74.718509 4172.1086 -309.11352 -4087.1506 -529.25527 0 312000 -529.25556 -529.25556 2781.9176 6499.3429 -1266.8629 3113.2729 -529.25556 0 312029 -529.25556 -529.25556 3103.0074 2230.1414 3393.582 3685.2989 -529.25556 0 Loop time of 1.21706 on 1 procs for 216 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.255213844 -529.255561771 -529.255561771 Force two-norm initial, final = 398.515 4.70446 Force max component initial, final = 376.633 2.91172 Final line search alpha, max atom move = 4.19231e-07 1.22068e-06 Iterations, force evaluations = 216 4065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99311 | 0.99311 | 0.99311 | 0.0 | 81.60 Neigh | 0.056764 | 0.056764 | 0.056764 | 0.0 | 4.66 Comm | 0.043155 | 0.043155 | 0.043155 | 0.0 | 3.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.0015824 | 0.0015824 | 0.0015824 | 0.0 | 0.13 Other | | 0.1224 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 174 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 : 312029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312029 -529.16143 -529.16143 1765.1427 73.896413 1756.613 3464.9186 -529.16143 0 312100 -529.16145 -529.16145 486.92281 1062.4179 -160.89127 559.24179 -529.16145 0 312200 -529.16145 -529.16145 -225.97811 267.29501 -42.412015 -902.81733 -529.16145 0 312300 -529.16146 -529.16146 -27130.902 8259.8573 -29526.003 -60126.562 -529.16146 0 312400 -529.16147 -529.16147 326.03747 205.91381 419.90106 352.29753 -529.16147 0 312471 -529.16147 -529.16147 2094.8588 2804.3323 -819.98035 4300.2246 -529.16147 0 Loop time of 3.39841 on 1 procs for 442 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.161433988 -529.161466615 -529.161466615 Force two-norm initial, final = 3.55727 5.55362 Force max component initial, final = 2.73753 3.39752 Final line search alpha, max atom move = 3.59293e-07 1.2207e-06 Iterations, force evaluations = 442 9350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6946 | 2.6946 | 2.6946 | 0.0 | 79.29 Neigh | 0.21783 | 0.21783 | 0.21783 | 0.0 | 6.41 Comm | 0.12484 | 0.12484 | 0.12484 | 0.0 | 3.67 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.0045412 | 0.0045412 | 0.0045412 | 0.0 | 0.13 Other | | 0.3566 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 582 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 : 312471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312471 -529.04459 -529.04459 2412.5108 2812.3083 -823.88901 5249.1133 -529.04459 0 312500 -529.04459 -529.04459 515.68094 346.52842 197.70342 1002.811 -529.04459 0 312532 -529.04459 -529.04459 479.32504 271.93136 250.13674 915.90702 -529.04459 0 Loop time of 0.539664 on 1 procs for 61 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 = -529.044586172 -529.044586525 -529.044586525 Force two-norm initial, final = 6.02368 1.15791 Force max component initial, final = 4.14719 0.723635 Final line search alpha, max atom move = 8.43452e-07 6.10352e-07 Iterations, force evaluations = 61 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42069 | 0.42069 | 0.42069 | 0.0 | 77.95 Neigh | 0.041522 | 0.041522 | 0.041522 | 0.0 | 7.69 Comm | 0.02001 | 0.02001 | 0.02001 | 0.0 | 3.71 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.13 Other | | 0.05672 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 102 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 : 312532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312532 -528.91035 -528.91035 827.95875 218.03292 265.5346 2000.3087 -528.91035 0 312600 -528.91035 -528.91035 4603.0374 1404.3655 2059.4095 10345.337 -528.91035 0 312674 -528.91035 -528.91035 376.51401 6.2220622 126.72903 996.59095 -528.91035 0 Loop time of 1.1909 on 1 procs for 142 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 = -528.910353262 -528.910354963 -528.910354963 Force two-norm initial, final = 1.80958 1.10022 Force max component initial, final = 1.58039 0.787381 Final line search alpha, max atom move = 7.7499e-07 6.10212e-07 Iterations, force evaluations = 142 3118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93763 | 0.93763 | 0.93763 | 0.0 | 78.73 Neigh | 0.085094 | 0.085094 | 0.085094 | 0.0 | 7.15 Comm | 0.042744 | 0.042744 | 0.042744 | 0.0 | 3.59 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.0015509 | 0.0015509 | 0.0015509 | 0.0 | 0.13 Other | | 0.1239 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 226 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 : 312674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312674 -528.76373 -528.76373 664.05068 -241.81699 110.10645 2123.8626 -528.76373 0 312700 -528.76373 -528.76373 -6266.4362 -1984.9972 -3539.3287 -13274.983 -528.76373 0 312800 -528.76373 -528.76373 2078.8787 1041.7921 -78.450114 5273.294 -528.76373 0 312834 -528.76373 -528.76373 8376.4282 2493.3906 3444.6634 19191.231 -528.76373 0 Loop time of 1.17275 on 1 procs for 160 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.763727373 -528.763730837 -528.763730837 Force two-norm initial, final = 1.92288 15.8529 Force max component initial, final = 1.67801 15.1625 Final line search alpha, max atom move = 1.61016e-07 2.44141e-06 Iterations, force evaluations = 160 3316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92441 | 0.92441 | 0.92441 | 0.0 | 78.82 Neigh | 0.084117 | 0.084117 | 0.084117 | 0.0 | 7.17 Comm | 0.042576 | 0.042576 | 0.042576 | 0.0 | 3.63 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.001647 | 0.001647 | 0.001647 | 0.0 | 0.14 Other | | 0.12 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 226 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 : 312834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312834 -520.35858 -520.35858 -2944.768 -1232.7175 -21445.451 13843.864 -520.35858 0 312900 -530.5326 -530.5326 116809.26 45437.55 3790.6054 301199.62 -530.5326 0 313000 -530.53286 -530.53286 18377.624 7214.7151 10688.534 37229.623 -530.53286 0 313100 -530.53286 -530.53286 8540.8988 2839.9366 5633.3712 17149.389 -530.53286 0 313200 -530.53287 -530.53287 2293.1431 1350.7674 1098.7036 4429.9584 -530.53287 0 313223 -530.53287 -530.53287 2057.2093 1010.1812 1015.0663 4146.3805 -530.53287 0 Loop time of 2.27624 on 1 procs for 389 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.358581984 -530.532874644 -530.532874644 Force two-norm initial, final = 20.6853 3.74791 Force max component initial, final = 16.9435 3.27316 Final line search alpha, max atom move = 3.72819e-07 1.2203e-06 Iterations, force evaluations = 389 7632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8064 | 1.8064 | 1.8064 | 0.0 | 79.36 Neigh | 0.16466 | 0.16466 | 0.16466 | 0.0 | 7.23 Comm | 0.08262 | 0.08262 | 0.08262 | 0.0 | 3.63 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.0029659 | 0.0029659 | 0.0029659 | 0.0 | 0.13 Other | | 0.2195 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 510 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 : 313223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313223 -528.28783 -528.28783 929439.26 1650690.6 579992.16 557635.04 -528.28783 0 313300 -529.66659 -529.66659 100728.43 6210.34 41032.752 254942.19 -529.66659 0 313400 -529.66889 -529.66889 189531.68 48172.495 91699.154 428723.41 -529.66889 0 313500 -529.67465 -529.67465 -62215.612 -54343.848 -23539.967 -108763.02 -529.67465 0 313600 -529.67724 -529.67724 57542.2 -13016.422 24100.465 161542.56 -529.67724 0 313700 -529.67958 -529.67958 77822.835 16825.328 42067.721 174575.46 -529.67958 0 313800 -529.68117 -529.68117 49986.194 19063.16 2013.4927 128881.93 -529.68117 0 313803 -529.68117 -529.68117 49985.797 19063.011 2013.3078 128881.07 -529.68117 0 Loop time of 3.05818 on 1 procs for 580 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.287833181 -529.681170606 -529.681170606 Force two-norm initial, final = 1469.96 118.703 Force max component initial, final = 1303.24 101.791 Final line search alpha, max atom move = 9.59377e-08 9.76561e-06 Iterations, force evaluations = 580 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3925 | 2.3925 | 2.3925 | 0.0 | 78.23 Neigh | 0.25897 | 0.25897 | 0.25897 | 0.0 | 8.47 Comm | 0.112 | 0.112 | 0.112 | 0.0 | 3.66 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.0038021 | 0.0038021 | 0.0038021 | 0.0 | 0.12 Other | | 0.2908 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 799 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 : 313803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313803 -522.48567 -522.48567 -1862515.9 -1678643.2 -2926640.2 -982264.34 -522.48567 0 313900 -530.32314 -530.32314 76658.379 38872.406 85788.864 105313.87 -530.32314 0 314000 -530.32331 -530.32331 5978.272 4280.4429 2436.908 11217.465 -530.32331 0 314028 -530.32331 -530.32331 5852.0362 4233.7507 2371.1813 10951.177 -530.32331 0 Loop time of 1.18316 on 1 procs for 225 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.485666501 -530.323307864 -530.323307864 Force two-norm initial, final = 2836.48 12.1026 Force max component initial, final = 2311.34 8.63398 Final line search alpha, max atom move = 2.82766e-07 2.4414e-06 Iterations, force evaluations = 225 3998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9356 | 0.9356 | 0.9356 | 0.0 | 79.08 Neigh | 0.09004 | 0.09004 | 0.09004 | 0.0 | 7.61 Comm | 0.04294 | 0.04294 | 0.04294 | 0.0 | 3.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.0015135 | 0.0015135 | 0.0015135 | 0.0 | 0.13 Other | | 0.113 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 286 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 : 314028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314028 -528.23133 -528.23133 -83925.402 1978.9863 -61243.241 -192511.95 -528.23133 0 314073 -528.24275 -528.24275 216378.7 61502.816 111615.76 476017.52 -528.24275 0 Loop time of 0.223783 on 1 procs for 45 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 = -528.231326648 -528.242749687 -528.242749687 Force two-norm initial, final = 168.448 405.089 Force max component initial, final = 151.82 375.408 Final line search alpha, max atom move = 5.20268e-08 1.95312e-05 Iterations, force evaluations = 45 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1716 | 0.1716 | 0.1716 | 0.0 | 76.68 Neigh | 0.022792 | 0.022792 | 0.022792 | 0.0 | 10.19 Comm | 0.0083549 | 0.0083549 | 0.0083549 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.12 Other | | 0.02076 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 70 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 : 314073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314073 -528.10194 -528.10194 250870.1 66027.11 132941.74 553641.46 -528.10194 0 314100 -528.10227 -528.10227 7186.6901 5133.4033 4246.6052 12180.062 -528.10227 0 314200 -528.10402 -528.10402 -743.85955 4438.6606 -3138.3548 -3531.8845 -528.10402 0 314226 -528.10402 -528.10402 2413.9448 2334.8302 1562.1908 3344.8134 -528.10402 0 Loop time of 0.849972 on 1 procs for 153 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 = -528.10193977 -528.104023244 -528.104023244 Force two-norm initial, final = 465.833 4.24187 Force max component initial, final = 436.614 2.63932 Final line search alpha, max atom move = 4.62504e-07 1.2207e-06 Iterations, force evaluations = 153 2816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67893 | 0.67893 | 0.67893 | 0.0 | 79.88 Neigh | 0.054633 | 0.054633 | 0.054633 | 0.0 | 6.43 Comm | 0.031112 | 0.031112 | 0.031112 | 0.0 | 3.66 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.13 Other | | 0.08417 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 169 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 : 314226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314226 -523.31362 -523.31362 -8625572.1 -1604717 -5367238.2 -18904761 -523.31362 0 314300 -523.36817 -523.36817 -4677511.4 -312224.65 -3553734.2 -10166575 -523.36817 0 314400 -523.36819 -523.36819 -4676069.9 -311753.75 -3553071 -10163385 -523.36819 0 314500 -524.73858 -524.73858 -29641.292 -7173.5972 -14299.414 -67450.865 -524.73858 0 314600 -524.7386 -524.7386 1370.2598 1596.9275 1505.4921 1008.3598 -524.7386 0 314700 -524.73862 -524.73862 -1181.1713 569.02836 547.06945 -4659.6118 -524.73862 0 314794 -524.73866 -524.73866 969.41007 4601.0689 -1856.025 163.1863 -524.73866 0 Loop time of 2.98684 on 1 procs for 568 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.31361758 -524.738659088 -524.738659119 Force two-norm initial, final = 16372.7 5.24589 Force max component initial, final = 14916.2 3.63022 Final line search alpha, max atom move = 7.11995e-08 2.5847e-07 Iterations, force evaluations = 568 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3409 | 2.3409 | 2.3409 | 0.0 | 78.37 Neigh | 0.24739 | 0.24739 | 0.24739 | 0.0 | 8.28 Comm | 0.10993 | 0.10993 | 0.10993 | 0.0 | 3.68 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.0038261 | 0.0038261 | 0.0038261 | 0.0 | 0.13 Other | | 0.2847 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 777 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314794 -527.91679 -527.91679 4437.4836 5237.2348 40.48096 8034.7352 -527.91679 0 314800 -527.91679 -527.91679 -354.9987 15237.684 -13716.318 -2586.3623 -527.91679 0 314900 -527.91683 -527.91683 4059.6712 5652.677 -699.33722 7225.6738 -527.91683 0 315000 -527.91687 -527.91687 42170.984 33186.358 1747.8171 91578.778 -527.91687 0 315100 -527.91689 -527.91689 137.07007 3517.0021 -1677.7937 -1427.9983 -527.91689 0 315130 -527.91694 -527.91694 2593.5125 1429.3672 2325.2835 4025.8868 -527.91694 0 Loop time of 1.99274 on 1 procs for 336 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.916786797 -527.916938325 -527.916938325 Force two-norm initial, final = 8.33955 5.90613 Force max component initial, final = 6.33936 3.17649 Final line search alpha, max atom move = 3.84293e-07 1.2207e-06 Iterations, force evaluations = 336 6888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6228 | 1.6228 | 1.6228 | 0.0 | 81.44 Neigh | 0.098212 | 0.098212 | 0.098212 | 0.0 | 4.93 Comm | 0.070969 | 0.070969 | 0.070969 | 0.0 | 3.56 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.0025873 | 0.0025873 | 0.0025873 | 0.0 | 0.13 Other | | 0.1981 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 304 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 : 315130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315130 -527.87737 -527.87737 2687.4762 1409.6728 2282.0435 4370.7125 -527.87737 0 315200 -527.87739 -527.87739 6200.8805 2864.4939 3567.8503 12170.297 -527.87739 0 315225 -527.87739 -527.87739 1759.3875 1177.5 1772.7309 2327.9318 -527.87739 0 Loop time of 0.674368 on 1 procs for 95 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 = -527.877373678 -527.87739457 -527.87739457 Force two-norm initial, final = 6.09124 5.8187 Force max component initial, final = 3.44855 2.27701 Final line search alpha, max atom move = 6.64589e-07 1.51327e-06 Iterations, force evaluations = 95 2011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53166 | 0.53166 | 0.53166 | 0.0 | 78.84 Neigh | 0.050436 | 0.050436 | 0.050436 | 0.0 | 7.48 Comm | 0.024622 | 0.024622 | 0.024622 | 0.0 | 3.65 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.13 Other | | 0.06674 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 142 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315225 -522.54384 -522.54384 7158365.1 17264427 71572.011 4139096.7 -522.54384 0 315300 -528.7502 -528.7502 17032.939 42951.715 17394.848 -9247.7452 -528.7502 0 315400 -528.75034 -528.75034 -24390.014 -8645.1599 -9427.3642 -55097.519 -528.75034 0 315500 -528.75036 -528.75036 11909.075 7415.0593 3773.9191 24538.247 -528.75036 0 315600 -528.75037 -528.75037 6382.5512 2437.3468 2960.3043 13750.003 -528.75037 0 315700 -528.7504 -528.7504 4157.023 401.09856 2587.4654 9482.505 -528.7504 0 315730 -528.7504 -528.7504 2785.5755 481.58348 421.05772 7454.0853 -528.7504 0 Loop time of 3.02578 on 1 procs for 505 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.543835899 -528.750404413 -528.750404502 Force two-norm initial, final = 14175.9 7.26761 Force max component initial, final = 13621.9 5.8852 Final line search alpha, max atom move = 9.20868e-07 5.4195e-06 Iterations, force evaluations = 505 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4562 | 2.4562 | 2.4562 | 0.0 | 81.18 Neigh | 0.17454 | 0.17454 | 0.17454 | 0.0 | 5.77 Comm | 0.10491 | 0.10491 | 0.10491 | 0.0 | 3.47 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.0037308 | 0.0037308 | 0.0037308 | 0.0 | 0.12 Other | | 0.2863 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 541 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 : 315730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315730 -527.90421 -527.90421 3264.7786 1719.5981 535.11091 7539.6267 -527.90421 0 315800 -527.90422 -527.90422 5493.7845 258.78383 3746.5113 12476.058 -527.90422 0 315900 -527.90456 -527.90456 -3938.8568 -2323.0676 -1160.1187 -8333.3841 -527.90456 0 316000 -527.90458 -527.90458 6594.682 4712.146 171.33483 14900.565 -527.90458 0 316100 -527.90472 -527.90472 814.92668 269.30541 58.097035 2117.3776 -527.90472 0 316200 -527.90771 -527.90771 79799.394 -28219.374 85768.463 181849.09 -527.90771 0 316227 -527.90843 -527.90843 635115.98 177460.46 319575.85 1408311.6 -527.90843 0 Loop time of 3.37987 on 1 procs for 497 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.904212282 -527.908391825 -527.908429722 Force two-norm initial, final = 7.44249 1171.33 Force max component initial, final = 5.95212 1111.68 Final line search alpha, max atom move = 1.03535e-08 1.15098e-05 Iterations, force evaluations = 497 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6683 | 2.6683 | 2.6683 | 0.0 | 78.95 Neigh | 0.2306 | 0.2306 | 0.2306 | 0.0 | 6.82 Comm | 0.12756 | 0.12756 | 0.12756 | 0.0 | 3.77 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.00 Modify | 0.015618 | 0.015618 | 0.015618 | 0.0 | 0.46 Other | | 0.3377 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 660 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 : 316227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316227 -527.97536 -527.97536 634859.73 177348.64 319568.04 1407662.5 -527.97536 0 316300 -527.97629 -527.97629 547.30155 1610.9841 -1162.8927 1193.8132 -527.97629 0 316400 -527.97633 -527.97633 3138.2431 256.6188 2324.2269 6833.8837 -527.97633 0 316500 -527.97634 -527.97634 9574.2231 4704.9104 2776.152 21241.607 -527.97634 0 316600 -527.97636 -527.97636 8865.9868 6204.6321 684.29164 19709.037 -527.97636 0 316700 -527.97637 -527.97637 7646.0777 3314.5909 2695.4359 16928.206 -527.97637 0 316703 -527.97637 -527.97637 5568.0627 2289.4889 2095.5417 12319.158 -527.97637 0 Loop time of 3.24608 on 1 procs for 476 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.975359436 -527.976365709 -527.976365722 Force two-norm initial, final = 1170.96 10.4128 Force max component initial, final = 1111.3 9.72554 Final line search alpha, max atom move = 1.07844e-06 1.04884e-05 Iterations, force evaluations = 476 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5862 | 2.5862 | 2.5862 | 0.0 | 79.67 Neigh | 0.22326 | 0.22326 | 0.22326 | 0.0 | 6.88 Comm | 0.11595 | 0.11595 | 0.11595 | 0.0 | 3.57 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.0040472 | 0.0040472 | 0.0040472 | 0.0 | 0.12 Other | | 0.3165 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 647 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 : 316703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316703 -528.07923 -528.07923 5203.5861 2190.6671 2033.8714 11386.22 -528.07923 0 316800 -528.07926 -528.07926 10369.825 12360.946 -4623.7584 23372.289 -528.07926 0 316900 -528.07928 -528.07928 1904.8726 1409.1514 197.88761 4107.5787 -528.07928 0 317000 -528.0793 -528.0793 3247.6911 1689.1744 1013.1835 7040.7154 -528.0793 0 317100 -528.07933 -528.07933 1555.199 477.52741 901.81329 3286.2564 -528.07933 0 317177 -528.07933 -528.07933 1359.6598 526.0645 675.66823 2877.2466 -528.07933 0 Loop time of 4.87717 on 1 procs for 474 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.079228405 -528.079334548 -528.07933455 Force two-norm initial, final = 9.63804 3.29471 Force max component initial, final = 8.98904 2.2715 Final line search alpha, max atom move = 4.23128e-07 9.61135e-07 Iterations, force evaluations = 474 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8121 | 3.8121 | 3.8121 | 0.0 | 78.16 Neigh | 0.43778 | 0.43778 | 0.43778 | 0.0 | 8.98 Comm | 0.12579 | 0.12579 | 0.12579 | 0.0 | 2.58 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.0045168 | 0.0045168 | 0.0045168 | 0.0 | 0.09 Other | | 0.4969 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 713 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 : 317177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317177 -515.71293 -515.71293 20995123 16600761 205614.32 46178994 -515.71293 0 317200 -521.52093 -521.52093 -197793.53 -51811.298 -96697.429 -444871.87 -521.52093 0 317235 -521.52185 -521.52185 -17748.006 -206.00056 -5910.1326 -47127.885 -521.52185 0 Loop time of 0.632781 on 1 procs for 58 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.712931572 -521.521853582 -521.521853582 Force two-norm initial, final = 39746.9 38.3766 Force max component initial, final = 36457 37.2157 Final line search alpha, max atom move = 6.56014e-08 2.44141e-06 Iterations, force evaluations = 58 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51305 | 0.51305 | 0.51305 | 0.0 | 81.08 Neigh | 0.036078 | 0.036078 | 0.036078 | 0.0 | 5.70 Comm | 0.017375 | 0.017375 | 0.017375 | 0.0 | 2.75 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.08 Other | | 0.06578 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 82 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 : 317235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317235 -498.67665 -498.67665 46482571 26668954 85098779 27679979 -498.67665 0 317300 -518.04478 -518.04478 32307.902 31074.793 -32568.164 98417.075 -518.04478 0 317400 -518.05484 -518.05484 30898.324 30060.309 -31487.823 94122.487 -518.05484 0 317500 -518.87954 -518.87954 -22210.502 -8336.7303 -9898.8647 -48395.911 -518.87954 0 317600 -518.87965 -518.87965 -16916.922 -4466.6055 -9826.203 -36457.957 -518.87965 0 317700 -520.83455 -520.83455 10844.983 11613.027 -1656.2549 22578.177 -520.83455 0 317774 -520.83461 -520.83461 5492.6482 8444.9254 -2712.5517 10745.571 -520.83461 0 Loop time of 5.46187 on 1 procs for 539 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -498.676649832 -520.834606532 -520.834606532 Force two-norm initial, final = 74515.3 11.3174 Force max component initial, final = 67240.3 8.50009 Final line search alpha, max atom move = 1.4361e-07 1.2207e-06 Iterations, force evaluations = 539 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3156 | 4.3156 | 4.3156 | 0.0 | 79.01 Neigh | 0.43432 | 0.43432 | 0.43432 | 0.0 | 7.95 Comm | 0.1932 | 0.1932 | 0.1932 | 0.0 | 3.54 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.00 Modify | 0.0048478 | 0.0048478 | 0.0048478 | 0.0 | 0.09 Other | | 0.5138 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 775 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 : 317774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317774 -513.25466 -513.25466 -11051507 -19709654 -6962077.6 -6482789.3 -513.25466 0 317800 -521.84116 -521.84116 -3345058.6 -2371035.9 2717251.1 -10381391 -521.84116 0 317900 -523.59614 -523.59614 -74037.866 -12167.142 -13164.154 -196782.3 -523.59614 0 317947 -523.59627 -523.59627 -133944.77 -47125.683 -25130.957 -329577.68 -523.59627 0 Loop time of 2.04171 on 1 procs for 173 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.254658753 -523.596274917 -523.596274917 Force two-norm initial, final = 17654.2 273.046 Force max component initial, final = 15602.1 258.323 Final line search alpha, max atom move = 1.8902e-08 4.88281e-06 Iterations, force evaluations = 173 2900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5777 | 1.5777 | 1.5777 | 0.0 | 77.28 Neigh | 0.21509 | 0.21509 | 0.21509 | 0.0 | 10.53 Comm | 0.081948 | 0.081948 | 0.081948 | 0.0 | 4.01 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.0014231 | 0.0014231 | 0.0014231 | 0.0 | 0.07 Other | | 0.1655 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 269 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 : 317947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317947 -523.75286 -523.75286 -133719.16 -46512.444 -24128.53 -330516.52 -523.75286 0 318000 -523.75427 -523.75427 -468807.93 -239703.95 -91164.389 -1075555.4 -523.75427 0 318100 -523.7605 -523.7605 -5754.9708 26230.229 1101.5386 -44596.681 -523.7605 0 318200 -523.79377 -523.79377 -108785.93 -36129.109 -20854.362 -269374.31 -523.79377 0 318300 -523.79424 -523.79424 12010.912 33502.759 3246.9108 -716.93425 -523.79424 0 318400 -523.79493 -523.79493 -155916.06 -63389.54 -30304.2 -374054.44 -523.79493 0 318500 -523.79574 -523.79574 -25468.633 11753.651 -4295.0976 -83864.452 -523.79574 0 Loop time of 6.40494 on 1 procs for 553 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.75285717 -523.795711318 -523.795737751 Force two-norm initial, final = 273.906 68.2153 Force max component initial, final = 259.416 65.9332 Final line search alpha, max atom move = 8.91062e-09 5.87505e-07 Iterations, force evaluations = 553 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9841 | 4.9841 | 4.9841 | 0.0 | 77.82 Neigh | 0.58336 | 0.58336 | 0.58336 | 0.0 | 9.11 Comm | 0.23704 | 0.23704 | 0.23704 | 0.0 | 3.70 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.0045538 | 0.0045538 | 0.0045538 | 0.0 | 0.07 Other | | 0.5958 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 804 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 : 318500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318500 -523.94872 -523.94872 -25891.291 12023.202 -4304.1201 -85392.956 -523.94872 0 318600 -523.95084 -523.95084 -24842.924 12431.463 -4178.6767 -82781.557 -523.95084 0 318700 -523.95152 -523.95152 -12059.55 19738.169 -1653.9752 -54262.844 -523.95152 0 318800 -524.00572 -524.00572 -183570.23 -85019.117 -38273.58 -427417.99 -524.00572 0 318900 -524.00615 -524.00615 -18518.115 10330.811 -5332.4713 -60552.683 -524.00615 0 319000 -524.00635 -524.00635 7783.4827 25547.245 -87.800375 -2108.9962 -524.00635 0 319030 -524.00641 -524.00641 -21182.13 8757.6195 -5874.315 -66429.693 -524.00641 0 Loop time of 4.89117 on 1 procs for 530 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.948722997 -524.006410601 -524.006410601 Force two-norm initial, final = 69.3818 56.3392 Force max component initial, final = 67.1094 52.3423 Final line search alpha, max atom move = 4.66431e-08 2.44141e-06 Iterations, force evaluations = 530 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.75 | 3.75 | 3.75 | 0.0 | 76.67 Neigh | 0.46849 | 0.46849 | 0.46849 | 0.0 | 9.58 Comm | 0.21498 | 0.21498 | 0.21498 | 0.0 | 4.40 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.0043666 | 0.0043666 | 0.0043666 | 0.0 | 0.09 Other | | 0.4532 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 841 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319030 -524.15164 -524.15164 -21816.504 8739.8599 -5915.3268 -68274.044 -524.15164 0 319100 -524.15167 -524.15167 -4838.6658 18570.312 -2526.3535 -30559.956 -524.15167 0 319193 -524.15199 -524.15199 -23727.164 7590.05 -6309.8761 -72461.667 -524.15199 0 Loop time of 1.71656 on 1 procs for 163 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.151636741 -524.151985837 -524.151985837 Force two-norm initial, final = 57.6646 58.7836 Force max component initial, final = 53.7624 57.0609 Final line search alpha, max atom move = 4.2786e-08 2.4414e-06 Iterations, force evaluations = 163 3130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3649 | 1.3649 | 1.3649 | 0.0 | 79.51 Neigh | 0.1352 | 0.1352 | 0.1352 | 0.0 | 7.88 Comm | 0.058547 | 0.058547 | 0.058547 | 0.0 | 3.41 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0014327 | 0.0014327 | 0.0014327 | 0.0 | 0.08 Other | | 0.1565 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 288 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 : 319193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319193 -524.28334 -524.28334 -24417.272 7433.49 -6342.6635 -74342.643 -524.28334 0 319200 -524.28334 -524.28334 -23228.947 8122.0335 -6105.3653 -71703.51 -524.28334 0 319300 -524.2834 -524.2834 -24771.241 7219.305 -6415.519 -75117.509 -524.2834 0 319332 -524.28341 -524.28341 -23291.715 8075.5084 -6120.4215 -71830.231 -524.28341 0 Loop time of 1.3624 on 1 procs for 139 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.283340035 -524.283406136 -524.283406136 Force two-norm initial, final = 60.2154 58.2539 Force max component initial, final = 58.5418 56.5636 Final line search alpha, max atom move = 4.31622e-08 2.44141e-06 Iterations, force evaluations = 139 2672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0565 | 1.0565 | 1.0565 | 0.0 | 77.55 Neigh | 0.14788 | 0.14788 | 0.14788 | 0.0 | 10.85 Comm | 0.046435 | 0.046435 | 0.046435 | 0.0 | 3.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.0011749 | 0.0011749 | 0.0011749 | 0.0 | 0.09 Other | | 0.1104 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 264 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 : 319332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319332 -517.91502 -517.91502 -11801977 -8836151.9 -122212.06 -26447566 -517.91502 0 319400 -527.37782 -527.37782 -86085.402 9955.0486 -62716.295 -205494.96 -527.37782 0 319500 -527.44412 -527.44412 6646.7777 17418.847 9546.0369 -7024.5511 -527.44412 0 319600 -527.44438 -527.44438 -32641.595 203.31697 -5632.6445 -92495.456 -527.44438 0 319700 -527.44715 -527.44715 289388.51 168604.99 79702.276 619858.28 -527.44715 0 319760 -527.44752 -527.44752 -29888.354 1566.0171 -5558.2755 -85672.804 -527.44752 0 Loop time of 4.69532 on 1 procs for 428 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.915020695 -527.447522271 -527.447522271 Force two-norm initial, final = 24811.4 73.0354 Force max component initial, final = 20826.4 67.4783 Final line search alpha, max atom move = 3.61806e-08 2.4414e-06 Iterations, force evaluations = 428 7865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.678 | 3.678 | 3.678 | 0.0 | 78.33 Neigh | 0.44225 | 0.44225 | 0.44225 | 0.0 | 9.42 Comm | 0.15305 | 0.15305 | 0.15305 | 0.0 | 3.26 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.0035083 | 0.0035083 | 0.0035083 | 0.0 | 0.07 Other | | 0.4184 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 695 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 : 319760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319760 -524.48384 -524.48384 -17675.943 10987.859 -4986.0006 -59029.688 -524.48384 0 319800 -524.48389 -524.48389 -23353.695 7863.3901 -6118.0497 -71806.427 -524.48389 0 319863 -524.48392 -524.48392 -23381.356 7844.7939 -6124.609 -71864.253 -524.48392 0 Loop time of 1.06192 on 1 procs for 103 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.483836224 -524.483916815 -524.483916815 Force two-norm initial, final = 54.5541 58.2004 Force max component initial, final = 46.4902 56.5985 Final line search alpha, max atom move = 4.31355e-08 2.4414e-06 Iterations, force evaluations = 103 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81392 | 0.81392 | 0.81392 | 0.0 | 76.65 Neigh | 0.13099 | 0.13099 | 0.13099 | 0.0 | 12.33 Comm | 0.024713 | 0.024713 | 0.024713 | 0.0 | 2.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.08 Other | | 0.09144 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 192 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 : 319863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319863 -524.54149 -524.54149 -23802.028 7522.8507 -6098.9279 -72830.007 -524.54149 0 319872 -524.54149 -524.54149 -23345.623 7787.3935 -6007.779 -71816.483 -524.54149 0 Loop time of 0.117597 on 1 procs for 9 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.541487025 -524.541487062 -524.541487062 Force two-norm initial, final = 58.9174 58.1251 Force max component initial, final = 57.3591 56.5608 Final line search alpha, max atom move = 4.31642e-08 2.4414e-06 Iterations, force evaluations = 9 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1015 | 0.1015 | 0.1015 | 0.0 | 86.31 Neigh | 0.0065477 | 0.0065477 | 0.0065477 | 0.0 | 5.57 Comm | 0.0025499 | 0.0025499 | 0.0025499 | 0.0 | 2.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.07 Other | | 0.006916 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 319872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319872 -524.57217 -524.57217 -23704.226 7352.3321 -6007.6652 -72457.345 -524.57217 0 319900 -524.57295 -524.57295 -24873.604 6494.0751 -6273.3066 -74841.581 -524.57295 0 320000 -524.57313 -524.57313 -19407.024 9742.8847 -5186.4391 -62777.518 -524.57313 0 320028 -524.57314 -524.57314 -19847.025 9474.1067 -5275.0423 -63740.139 -524.57314 0 Loop time of 1.66456 on 1 procs for 156 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.572165884 -524.57314451 -524.57314451 Force two-norm initial, final = 58.585 54.394 Force max component initial, final = 57.0656 50.2025 Final line search alpha, max atom move = 4.86312e-08 2.44141e-06 Iterations, force evaluations = 156 3055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3061 | 1.3061 | 1.3061 | 0.0 | 78.46 Neigh | 0.13408 | 0.13408 | 0.13408 | 0.0 | 8.05 Comm | 0.067864 | 0.067864 | 0.067864 | 0.0 | 4.08 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.0013726 | 0.0013726 | 0.0013726 | 0.0 | 0.08 Other | | 0.1551 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 270 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 : 320028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320028 -524.57908 -524.57908 -20078.541 9032.3751 -5234.5517 -64033.446 -524.57908 0 320100 -524.57924 -524.57924 -61292.244 -14880.308 -13471.821 -155524.6 -524.57924 0 320200 -524.58078 -524.58078 -18557.389 9716.5133 -4997.3518 -60391.33 -524.58078 0 320300 -524.58087 -524.58087 -19648.43 9068.0771 -5218.8678 -62794.501 -524.58087 0 320349 -524.58089 -524.58089 -20849.93 8368.3457 -5459.8479 -65458.288 -524.58089 0 Loop time of 3.63641 on 1 procs for 321 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.579079237 -524.580892829 -524.580892829 Force two-norm initial, final = 54.5597 55.5388 Force max component initial, final = 50.4329 51.5597 Final line search alpha, max atom move = 4.73511e-08 2.44141e-06 Iterations, force evaluations = 321 6238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7019 | 2.7019 | 2.7019 | 0.0 | 74.30 Neigh | 0.37212 | 0.37212 | 0.37212 | 0.0 | 10.23 Comm | 0.13425 | 0.13425 | 0.13425 | 0.0 | 3.69 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.0028255 | 0.0028255 | 0.0028255 | 0.0 | 0.08 Other | | 0.4253 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 547 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320349 -524.56497 -524.56497 -20920.052 7998.0192 -5346.9492 -65411.225 -524.56497 0 320400 -524.56504 -524.56504 1310.0892 20878.617 -910.10165 -16038.247 -524.56504 0 320500 -524.56516 -524.56516 -18049.166 9639.709 -4781.2434 -59005.964 -524.56516 0 320550 -524.56535 -524.56535 -21989.396 7333.2053 -5575.5105 -67725.884 -524.56535 0 Loop time of 2.00025 on 1 procs for 201 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.564973338 -524.565345389 -524.565345389 Force two-norm initial, final = 55.4622 56.8012 Force max component initial, final = 51.5214 53.3455 Final line search alpha, max atom move = 4.57659e-08 2.44141e-06 Iterations, force evaluations = 201 3964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5833 | 1.5833 | 1.5833 | 0.0 | 79.16 Neigh | 0.15108 | 0.15108 | 0.15108 | 0.0 | 7.55 Comm | 0.074842 | 0.074842 | 0.074842 | 0.0 | 3.74 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.0017717 | 0.0017717 | 0.0017717 | 0.0 | 0.09 Other | | 0.1892 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 328 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 : 320550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320550 -524.53219 -524.53219 -21887.471 7097.3884 -5389.4241 -67370.377 -524.53219 0 320600 -524.53224 -524.53224 -23839.202 5959.7023 -5781.4039 -71695.903 -524.53224 0 320700 -524.54216 -524.54216 -29159.344 1648.5978 -7271.5529 -81855.078 -524.54216 0 320800 -524.54228 -524.54228 -22808.485 5282.366 -6008.913 -67698.908 -524.54228 0 320900 -524.54237 -524.54237 -84914.448 -30778.482 -18416.208 -205548.65 -524.54237 0 321000 -524.60559 -524.60559 -26033.911 -9227.9845 -10577.418 -58296.33 -524.60559 0 321069 -524.60561 -524.60561 -32105.753 -12858.34 -11788.04 -71670.877 -524.60561 0 Loop time of 6.67467 on 1 procs for 519 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.532186237 -524.605611033 -524.60561108 Force two-norm initial, final = 56.5059 60.5396 Force max component initial, final = 53.0653 56.7835 Final line search alpha, max atom move = 9.43715e-09 5.35874e-07 Iterations, force evaluations = 519 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2535 | 5.2535 | 5.2535 | 0.0 | 78.71 Neigh | 0.61308 | 0.61308 | 0.61308 | 0.0 | 9.19 Comm | 0.21841 | 0.21841 | 0.21841 | 0.0 | 3.27 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.017086 | 0.017086 | 0.017086 | 0.0 | 0.26 Other | | 0.5726 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 840 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 : 321069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321069 -524.5611 -524.5611 -31806.702 -12858.831 -11537.217 -71024.058 -524.5611 0 321100 -524.56111 -524.56111 -5626.572 2502.5064 -6309.6946 -13072.528 -524.56111 0 321200 -524.56112 -524.56112 -7097.1537 1636.2257 -6600.0373 -16327.649 -524.56112 0 321300 -524.56125 -524.56125 -6977.9578 1680.4206 -6552.3677 -16061.926 -524.56125 0 321400 -524.5613 -524.5613 -24408.78 -8554.2352 -10020.755 -54651.35 -524.5613 0 321500 -526.25234 -526.25234 -25883.202 -8536.2623 -13187.521 -55925.821 -526.25234 0 321571 -526.25238 -526.25238 -101.73076 710.3447 -2576.8174 1561.2804 -526.25238 0 Loop time of 6.89292 on 1 procs for 502 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.561104519 -526.252382139 -526.252382251 Force two-norm initial, final = 59.9527 8.85705 Force max component initial, final = 56.1829 5.32736 Final line search alpha, max atom move = 4.77962e-08 2.54628e-07 Iterations, force evaluations = 502 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3188 | 5.3188 | 5.3188 | 0.0 | 77.16 Neigh | 0.5645 | 0.5645 | 0.5645 | 0.0 | 8.19 Comm | 0.25819 | 0.25819 | 0.25819 | 0.0 | 3.75 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.0044413 | 0.0044413 | 0.0044413 | 0.0 | 0.06 Other | | 0.7469 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 808 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 : 321571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321571 -522.57282 -522.57282 -4962988.2 -836961.68 -3122970.4 -10929032 -522.57282 0 321600 -523.99764 -523.99764 -182667.15 -68658.014 -73624.331 -405719.1 -523.99764 0 321700 -524.00076 -524.00076 -1910.0165 -1131.2749 -1732.3001 -2866.4746 -524.00076 0 321754 -524.00082 -524.00082 -6251.0042 -1129.2541 -5176.0973 -12447.661 -524.00082 0 Loop time of 2.31484 on 1 procs for 183 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.572821393 -524.000817369 -524.000817369 Force two-norm initial, final = 10649.7 11.3217 Force max component initial, final = 8644 9.84494 Final line search alpha, max atom move = 1.23992e-07 1.22069e-06 Iterations, force evaluations = 183 3401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8934 | 1.8934 | 1.8934 | 0.0 | 81.79 Neigh | 0.14627 | 0.14627 | 0.14627 | 0.0 | 6.32 Comm | 0.041617 | 0.041617 | 0.041617 | 0.0 | 1.80 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.013754 | 0.013754 | 0.013754 | 0.0 | 0.59 Other | | 0.2198 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 230 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 : 321754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321754 -523.93138 -523.93138 15632534 2257928.1 9832872.7 34806801 -523.93138 0 321800 -527.98714 -527.98714 -58482.577 -47144.281 -737.08616 -127566.36 -527.98714 0 321900 -527.99045 -527.99045 -52246.599 -27118.647 -15622.244 -113998.9 -527.99045 0 322000 -527.99047 -527.99047 10362.404 4844.1622 1647.761 24595.29 -527.99047 0 322100 -527.99051 -527.99051 -10923.018 -5125.202 -5089.0705 -22554.782 -527.99051 0 322110 -527.99052 -527.99052 -25785.282 -7002.4223 -14929.398 -55424.026 -527.99052 0 Loop time of 4.57876 on 1 procs for 356 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.931375565 -527.990515464 -527.990515464 Force two-norm initial, final = 30033.9 46.5763 Force max component initial, final = 27528.7 43.8343 Final line search alpha, max atom move = 5.56963e-08 2.44141e-06 Iterations, force evaluations = 356 6611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6622 | 3.6622 | 3.6622 | 0.0 | 79.98 Neigh | 0.34402 | 0.34402 | 0.34402 | 0.0 | 7.51 Comm | 0.14306 | 0.14306 | 0.14306 | 0.0 | 3.12 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.018709 | 0.018709 | 0.018709 | 0.0 | 0.41 Other | | 0.4107 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 418 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 : 322110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322110 -526.12624 -526.12624 -20983.416 -6011.8791 -11857.237 -45081.131 -526.12624 0 322200 -526.12626 -526.12626 -7906.4407 -1625.7211 -5888.4082 -16205.193 -526.12626 0 322300 -526.12627 -526.12627 -7630.6929 -895.51118 -6416.9089 -15579.659 -526.12627 0 322400 -526.12627 -526.12627 -8439.8476 -3787.5863 -4070.2332 -17461.723 -526.12627 0 322450 -526.12628 -526.12628 -8379.6445 -3748.708 -4060.8007 -17329.425 -526.12628 0 Loop time of 4.30688 on 1 procs for 340 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.1262369 -526.126275733 -526.126275733 Force two-norm initial, final = 38.131 14.9073 Force max component initial, final = 35.6558 13.7062 Final line search alpha, max atom move = 8.90617e-08 1.2207e-06 Iterations, force evaluations = 340 6671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4481 | 3.4481 | 3.4481 | 0.0 | 80.06 Neigh | 0.36154 | 0.36154 | 0.36154 | 0.0 | 8.39 Comm | 0.12219 | 0.12219 | 0.12219 | 0.0 | 2.84 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.01527 | 0.01527 | 0.01527 | 0.0 | 0.35 Other | | 0.3597 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 516 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 : 322450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322450 -526.09855 -526.09855 -8138.1244 -3761.7577 -3936.3257 -16716.29 -526.09855 0 322500 -526.09855 -526.09855 -8448.8855 -4115.7974 -3818.589 -17412.27 -526.09855 0 322600 -526.09889 -526.09889 -84307.518 -42269.406 -25149.808 -185503.34 -526.09889 0 322615 -526.09889 -526.09889 -84057.611 -42142.419 -25079.815 -184950.6 -526.09889 0 Loop time of 2.25839 on 1 procs for 165 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.09855128 -526.098890274 -526.098890274 Force two-norm initial, final = 14.4369 207.971 Force max component initial, final = 13.2212 146.266 Final line search alpha, max atom move = 3.33831e-08 4.88281e-06 Iterations, force evaluations = 165 3214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8426 | 1.8426 | 1.8426 | 0.0 | 81.59 Neigh | 0.1472 | 0.1472 | 0.1472 | 0.0 | 6.52 Comm | 0.078608 | 0.078608 | 0.078608 | 0.0 | 3.48 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.0015075 | 0.0015075 | 0.0015075 | 0.0 | 0.07 Other | | 0.1884 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 255 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 : 322615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322615 -526.07904 -526.07904 -87460.442 -50543.859 -25392.655 -186444.81 -526.07904 0 322700 -526.07924 -526.07924 -9846.5957 -8044.0067 -6257.5531 -15238.227 -526.07924 0 322800 -526.0795 -526.0795 -28831.258 -16511.778 -8604.5223 -61377.474 -526.0795 0 322841 -526.07951 -526.07951 -2211.3386 -1758.9852 -2340.0724 -2534.9581 -526.07951 0 Loop time of 2.96006 on 1 procs for 226 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.079036037 -526.079506753 -526.079506753 Force two-norm initial, final = 209.995 3.53814 Force max component initial, final = 147.447 2.00453 Final line search alpha, max atom move = 3.04485e-07 6.1035e-07 Iterations, force evaluations = 226 4344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3033 | 2.3033 | 2.3033 | 0.0 | 77.81 Neigh | 0.17566 | 0.17566 | 0.17566 | 0.0 | 5.93 Comm | 0.11454 | 0.11454 | 0.11454 | 0.0 | 3.87 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.0019615 | 0.0019615 | 0.0019615 | 0.0 | 0.07 Other | | 0.3646 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 304 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 : 322841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322841 -526.06817 -526.06817 -1032.0488 412.73058 -2146.4772 -1362.3998 -526.06817 0 322900 -526.06817 -526.06817 -8201.3305 -3728.3249 -3636.2436 -17239.423 -526.06817 0 323000 -526.0682 -526.0682 -8094.834 -3612.1171 -3653.3769 -17019.008 -526.0682 0 323100 -526.06886 -526.06886 -763.35051 203.6731 -1282.1684 -1211.5563 -526.06886 0 323136 -526.06887 -526.06887 -8459.7253 -3813.4945 -3330.6269 -18235.055 -526.06887 0 Loop time of 3.20283 on 1 procs for 295 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.068171198 -526.068866934 -526.068866934 Force two-norm initial, final = 2.62503 15.2668 Force max component initial, final = 1.69736 14.4177 Final line search alpha, max atom move = 8.46672e-08 1.2207e-06 Iterations, force evaluations = 295 5874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5079 | 2.5079 | 2.5079 | 0.0 | 78.30 Neigh | 0.2768 | 0.2768 | 0.2768 | 0.0 | 8.64 Comm | 0.10305 | 0.10305 | 0.10305 | 0.0 | 3.22 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.013015 | 0.013015 | 0.013015 | 0.0 | 0.41 Other | | 0.3021 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 448 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 : 323136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323136 -526.06811 -526.06811 -8260.9617 -3702.9968 -3308.1788 -17771.71 -526.06811 0 323200 -526.06811 -526.06811 -6587.6755 -2727.4086 -2961.7988 -14073.819 -526.06811 0 323209 -526.06811 -526.06811 -6939.9435 -2905.4768 -3061.2307 -14853.123 -526.06811 0 Loop time of 0.763584 on 1 procs for 73 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -526.068109864 -526.068112162 -526.068112162 Force two-norm initial, final = 14.9009 13.8722 Force max component initial, final = 14.0512 11.7436 Final line search alpha, max atom move = 6.87177e-09 8.06993e-08 Iterations, force evaluations = 73 1547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56091 | 0.56091 | 0.56091 | 0.0 | 73.46 Neigh | 0.080228 | 0.080228 | 0.080228 | 0.0 | 10.51 Comm | 0.032614 | 0.032614 | 0.032614 | 0.0 | 4.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.10 Other | | 0.08907 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 114 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 : 323209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323209 -526.07711 -526.07711 -6792.1904 -2709.1509 -3099.9192 -14567.501 -526.07711 0 323259 -526.07711 -526.07711 -7141.9568 -2971.5512 -3109.5908 -15344.729 -526.07711 0 Loop time of 0.39412 on 1 procs for 50 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 = -526.07710766 -526.077113401 -526.077113401 Force two-norm initial, final = 13.664 14.2406 Force max component initial, final = 11.5178 12.1323 Final line search alpha, max atom move = 1.00611e-07 1.22065e-06 Iterations, force evaluations = 50 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30825 | 0.30825 | 0.30825 | 0.0 | 78.21 Neigh | 0.031217 | 0.031217 | 0.031217 | 0.0 | 7.92 Comm | 0.014125 | 0.014125 | 0.014125 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.13 Other | | 0.04001 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 80 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 : 323259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323259 -526.09546 -526.09546 -7145.2999 -2916.1332 -3218.527 -15301.239 -526.09546 0 323300 -526.09546 -526.09546 -1756.1632 -227.17026 -1659.6596 -3381.6598 -526.09546 0 323400 -526.09547 -526.09547 -6670.8301 -2722.4576 -3035.2049 -14254.828 -526.09547 0 323426 -526.09547 -526.09547 -8394.6956 -3597.904 -3518.0887 -18068.094 -526.09547 0 Loop time of 1.48464 on 1 procs for 167 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.09545801 -526.095466207 -526.095466207 Force two-norm initial, final = 14.2239 15.1461 Force max component initial, final = 12.0979 14.2855 Final line search alpha, max atom move = 8.54505e-08 1.2207e-06 Iterations, force evaluations = 167 3586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1893 | 1.1893 | 1.1893 | 0.0 | 80.11 Neigh | 0.096837 | 0.096837 | 0.096837 | 0.0 | 6.52 Comm | 0.048162 | 0.048162 | 0.048162 | 0.0 | 3.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.0017309 | 0.0017309 | 0.0017309 | 0.0 | 0.12 Other | | 0.1486 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 249 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 : 323426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323426 -526.12439 -526.12439 -8518.5896 -3665.0627 -3682.6905 -18208.016 -526.12439 0 323500 -526.1244 -526.1244 -11262.309 -5098.4091 -4409.575 -24278.942 -526.1244 0 323600 -526.1244 -526.1244 -1146.1539 41.208426 -1573.1991 -1906.4711 -526.1244 0 323700 -526.12441 -526.12441 -981.76843 125.86883 -1526.462 -1544.7121 -526.12441 0 323800 -526.12441 -526.12441 -983.99809 125.09733 -1526.1759 -1550.9157 -526.12441 0 323899 -526.12442 -526.12442 -19037.951 -9045.3133 -6580.921 -41487.62 -526.12442 0 Loop time of 5.07863 on 1 procs for 473 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.124392272 -526.124418564 -526.124418813 Force two-norm initial, final = 15.2916 34.7808 Force max component initial, final = 14.3961 32.802 Final line search alpha, max atom move = 4.04609e-07 1.32719e-05 Iterations, force evaluations = 473 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9301 | 3.9301 | 3.9301 | 0.0 | 77.38 Neigh | 0.37072 | 0.37072 | 0.37072 | 0.0 | 7.30 Comm | 0.1576 | 0.1576 | 0.1576 | 0.0 | 3.10 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.004926 | 0.004926 | 0.004926 | 0.0 | 0.10 Other | | 0.6152 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 662 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 : 323899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323899 -526.16235 -526.16235 -19234.853 -9171.4599 -6795.5412 -41737.557 -526.16235 0 323900 -526.16236 -526.16236 -8408.7869 -3672.5879 -3762.7465 -17791.026 -526.16236 0 324000 -526.16236 -526.16236 -13616.487 -6335.8836 -5199.0786 -29314.499 -526.16236 0 324100 -526.16238 -526.16238 -3359.5926 -1104.7966 -2341.9331 -6632.0482 -526.16238 0 324200 -526.16239 -526.16239 -484.02984 318.32739 -1493.6321 -276.78485 -526.16239 0 324300 -526.16246 -526.16246 -5697.305 -2317.8205 -2930.7428 -11843.352 -526.16246 0 324391 -527.85117 -527.85117 -1714.403 -1329.2298 -1041.1184 -2772.8608 -527.85117 0 Loop time of 3.99456 on 1 procs for 492 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.16235477 -527.851168159 -527.851168163 Force two-norm initial, final = 35.0174 3.01744 Force max component initial, final = 32.9995 2.19106 Final line search alpha, max atom move = 1.67687e-07 3.67411e-07 Iterations, force evaluations = 492 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1484 | 3.1484 | 3.1484 | 0.0 | 78.82 Neigh | 0.30157 | 0.30157 | 0.30157 | 0.0 | 7.55 Comm | 0.19352 | 0.19352 | 0.19352 | 0.0 | 4.84 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.0043135 | 0.0043135 | 0.0043135 | 0.0 | 0.11 Other | | 0.3467 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 742 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 : 324391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324391 -528.57913 -528.57913 4100420.9 2842198.3 491265.08 8967799.2 -528.57913 0 324400 -528.75736 -528.75736 -123989.52 -151894.75 83632.307 -303706.12 -528.75736 0 324444 -528.77157 -528.77157 -54695.864 -9612.3632 -31070.265 -123404.97 -528.77157 0 Loop time of 0.30163 on 1 procs for 53 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 = -528.579127595 -528.77156796 -528.77156796 Force two-norm initial, final = 7828.74 145.348 Force max component initial, final = 7085.78 97.5077 Final line search alpha, max atom move = 5.00762e-08 4.88281e-06 Iterations, force evaluations = 53 853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23413 | 0.23413 | 0.23413 | 0.0 | 77.62 Neigh | 0.026314 | 0.026314 | 0.026314 | 0.0 | 8.72 Comm | 0.010994 | 0.010994 | 0.010994 | 0.0 | 3.65 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.12 Other | | 0.02981 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 74 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 : 324444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324444 -527.93916 -527.93916 -347535.79 -204814.57 -66387.025 -771405.77 -527.93916 0 324500 -527.95013 -527.95013 -83491.892 -105753.03 41533.592 -186256.24 -527.95013 0 324600 -527.95473 -527.95473 -17046.947 -5418.3066 -8891.7665 -36830.769 -527.95473 0 324610 -527.95473 -527.95473 -17045.213 -5417.5389 -8891.167 -36826.934 -527.95473 0 Loop time of 1.03035 on 1 procs for 166 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 = -527.939163009 -527.954726859 -527.954726859 Force two-norm initial, final = 639.959 33.5385 Force max component initial, final = 609.529 29.0986 Final line search alpha, max atom move = 8.39011e-08 2.44141e-06 Iterations, force evaluations = 166 2864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79135 | 0.79135 | 0.79135 | 0.0 | 76.80 Neigh | 0.10202 | 0.10202 | 0.10202 | 0.0 | 9.90 Comm | 0.037817 | 0.037817 | 0.037817 | 0.0 | 3.67 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.0012829 | 0.0012829 | 0.0012829 | 0.0 | 0.12 Other | | 0.09784 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 286 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324610 -527.97255 -527.97255 -6654.1377 1559.7207 -7792.3163 -13729.818 -527.97255 0 324644 -527.97255 -527.97255 -7072.876 -3637.3874 -3010.3978 -14570.843 -527.97255 0 Loop time of 0.298072 on 1 procs for 34 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.972545223 -527.972546911 -527.972546911 Force two-norm initial, final = 14.3615 12.3274 Force max component initial, final = 10.8482 11.5127 Final line search alpha, max atom move = 1.06031e-07 1.2207e-06 Iterations, force evaluations = 34 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24717 | 0.24717 | 0.24717 | 0.0 | 82.92 Neigh | 0.019264 | 0.019264 | 0.019264 | 0.0 | 6.46 Comm | 0.0083828 | 0.0083828 | 0.0083828 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.09 Other | | 0.02298 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 56 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324644 -527.98896 -527.98896 -7055.8178 -3316.2135 -3106.8509 -14744.389 -527.98896 0 324648 -527.98896 -527.98896 -6852.4817 -3225.9463 -3036.7648 -14294.734 -527.98896 0 Loop time of 0.0754621 on 1 procs for 4 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.988961087 -527.98896109 -527.98896109 Force two-norm initial, final = 12.4164 12.0464 Force max component initial, final = 11.6498 11.2945 Final line search alpha, max atom move = 1.08079e-07 1.2207e-06 Iterations, force evaluations = 4 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056464 | 0.056464 | 0.056464 | 0.0 | 74.82 Neigh | 0.0032918 | 0.0032918 | 0.0032918 | 0.0 | 4.36 Comm | 0.0013962 | 0.0013962 | 0.0013962 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.07 Other | | 0.01426 | | | 18.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 8 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 : 324648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324648 -528.46295 -528.46295 -9112926 -6278121.6 -1098513.3 -19962143 -528.46295 0 324700 -529.0321 -529.0321 -28429.051 -38343.129 15303.504 -62247.527 -529.0321 0 324800 -529.03211 -529.03211 -1783.5786 -1272.0311 -838.56006 -3240.1448 -529.03211 0 324900 -529.03212 -529.03212 -8203.3653 -4707.7472 -2412.9667 -17489.382 -529.03212 0 325000 -529.03212 -529.03212 -1298.7897 -1506.4169 -269.76393 -2120.1883 -529.03212 0 325100 -529.03215 -529.03215 -1878.0259 -1360.605 -814.34307 -3459.1297 -529.03215 0 325165 -529.03215 -529.03215 -1844.0194 -1324.7259 -825.96058 -3381.3716 -529.03215 0 Loop time of 4.2411 on 1 procs for 517 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.462946952 -529.032150867 -529.032150867 Force two-norm initial, final = 17413.6 3.30347 Force max component initial, final = 15772.4 2.67161 Final line search alpha, max atom move = 2.28458e-07 6.10351e-07 Iterations, force evaluations = 517 9876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.337 | 3.337 | 3.337 | 0.0 | 78.68 Neigh | 0.3139 | 0.3139 | 0.3139 | 0.0 | 7.40 Comm | 0.15413 | 0.15413 | 0.15413 | 0.0 | 3.63 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.0045092 | 0.0045092 | 0.0045092 | 0.0 | 0.11 Other | | 0.4315 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 770 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 : 325165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325165 -527.95511 -527.95511 -1861.794 -1083.6288 -726.55438 -3775.1989 -527.95511 0 325200 -527.95512 -527.95512 2887.8847 -20143.988 22578.425 6229.2175 -527.95512 0 325210 -527.95513 -527.95513 -25998.499 -10829.805 -10020.074 -57145.617 -527.95513 0 Loop time of 0.370077 on 1 procs for 45 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.955114809 -527.955129969 -527.955129969 Force two-norm initial, final = 3.4504 47.5308 Force max component initial, final = 2.98272 45.1497 Final line search alpha, max atom move = 5.40736e-08 2.44141e-06 Iterations, force evaluations = 45 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29582 | 0.29582 | 0.29582 | 0.0 | 79.93 Neigh | 0.02604 | 0.02604 | 0.02604 | 0.0 | 7.04 Comm | 0.011434 | 0.011434 | 0.011434 | 0.0 | 3.09 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.10 Other | | 0.0364 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 74 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325210 -527.90042 -527.90042 -25841.77 -10658.185 -10068.444 -56798.681 -527.90042 0 325300 -527.90043 -527.90043 -681.93729 -2107.8513 1278.3517 -1216.3122 -527.90043 0 325400 -527.90043 -527.90043 -976.58992 -561.70012 -542.40063 -1825.669 -527.90043 0 325500 -527.90043 -527.90043 -1139.5644 -665.79105 -564.20017 -2188.7018 -527.90043 0 325600 -527.90047 -527.90047 -13248.173 -10956.941 550.81636 -29338.393 -527.90047 0 325686 -527.90048 -527.90048 -1693.4576 -811.2629 -828.77598 -3440.3339 -527.90048 0 Loop time of 4.36992 on 1 procs for 476 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.90042067 -527.900475236 -527.900475253 Force two-norm initial, final = 47.2486 3.73698 Force max component initial, final = 44.8756 2.71812 Final line search alpha, max atom move = 7.78429e-08 2.11586e-07 Iterations, force evaluations = 476 10020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3749 | 3.3749 | 3.3749 | 0.0 | 77.23 Neigh | 0.44867 | 0.44867 | 0.44867 | 0.0 | 10.27 Comm | 0.13455 | 0.13455 | 0.13455 | 0.0 | 3.08 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.00 Modify | 0.0043259 | 0.0043259 | 0.0043259 | 0.0 | 0.10 Other | | 0.4074 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 1064 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325686 -527.8188 -527.8188 -1493.8523 -738.82106 -876.81931 -2865.9166 -527.8188 0 325700 -527.8188 -527.8188 -1424.4893 -787.68116 -771.84049 -2713.9463 -527.8188 0 325721 -527.8188 -527.8188 -1424.8339 -868.65931 -690.47655 -2715.3657 -527.8188 0 Loop time of 0.268449 on 1 procs for 35 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 = -527.818800198 -527.818800539 -527.818800539 Force two-norm initial, final = 3.35452 2.66821 Force max component initial, final = 2.26428 2.14533 Final line search alpha, max atom move = 2.845e-07 6.10348e-07 Iterations, force evaluations = 35 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19689 | 0.19689 | 0.19689 | 0.0 | 73.35 Neigh | 0.035328 | 0.035328 | 0.035328 | 0.0 | 13.16 Comm | 0.010292 | 0.010292 | 0.010292 | 0.0 | 3.83 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.12 Other | | 0.02561 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 94 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 : 325721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325721 -527.71256 -527.71256 -1144.0671 -823.48323 -701.25504 -1907.4629 -527.71256 0 325800 -527.71257 -527.71257 -1793.9416 -1095.9139 -938.66375 -3347.2471 -527.71257 0 325900 -527.71257 -527.71257 -4678.5093 -2375.0648 -1931.4503 -9729.013 -527.71257 0 325960 -527.71312 -527.71312 -1297.6096 -584.09504 218.61342 -3527.3473 -527.71312 0 Loop time of 1.81112 on 1 procs for 239 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.712564873 -527.713115801 -527.713115801 Force two-norm initial, final = 2.08522 3.10114 Force max component initial, final = 1.50703 2.78572 Final line search alpha, max atom move = 2.19099e-07 6.10348e-07 Iterations, force evaluations = 239 4785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3786 | 1.3786 | 1.3786 | 0.0 | 76.12 Neigh | 0.15206 | 0.15206 | 0.15206 | 0.0 | 8.40 Comm | 0.060184 | 0.060184 | 0.060184 | 0.0 | 3.32 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.0020754 | 0.0020754 | 0.0020754 | 0.0 | 0.11 Other | | 0.2182 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 382 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325960 -527.58696 -527.58696 -971.85695 -581.13506 223.66913 -2558.1049 -527.58696 0 325970 -527.58696 -527.58696 -1331.3044 -402.24114 -221.90986 -3369.7622 -527.58696 0 Loop time of 0.115932 on 1 procs for 10 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.586960336 -527.586960371 -527.586960371 Force two-norm initial, final = 2.38573 2.79342 Force max component initial, final = 2.02029 2.66131 Final line search alpha, max atom move = 2.29341e-07 6.10347e-07 Iterations, force evaluations = 10 226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090942 | 0.090942 | 0.090942 | 0.0 | 78.44 Neigh | 0.0050695 | 0.0050695 | 0.0050695 | 0.0 | 4.37 Comm | 0.0026765 | 0.0026765 | 0.0026765 | 0.0 | 2.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.09 Other | | 0.01714 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 325970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325970 -527.44604 -527.44604 -1029.7988 -536.62704 -242.20589 -2310.5635 -527.44604 0 325990 -527.44604 -527.44604 -5310.4405 -4431.9131 280.22823 -11779.637 -527.44604 0 Loop time of 0.184633 on 1 procs for 20 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -527.446038313 -527.446038402 -527.446038402 Force two-norm initial, final = 2.03557 10.4368 Force max component initial, final = 1.8248 9.30311 Final line search alpha, max atom move = 3.84842e-07 3.58023e-06 Iterations, force evaluations = 20 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13442 | 0.13442 | 0.13442 | 0.0 | 72.80 Neigh | 0.030265 | 0.030265 | 0.030265 | 0.0 | 16.39 Comm | 0.0052485 | 0.0052485 | 0.0052485 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.10 Other | | 0.01451 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325990 -527.29385 -527.29385 -5083.2391 -4785.9513 214.82897 -10678.595 -527.29385 0 326000 -527.29385 -527.29385 -1641.9317 -1139.6265 -723.55571 -3062.613 -527.29385 0 326026 -527.29385 -527.29385 -1869.3348 -1105.3483 -930.975 -3571.6811 -527.29385 0 Loop time of 0.271634 on 1 procs for 36 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.293846658 -527.293846986 -527.293846986 Force two-norm initial, final = 9.78902 3.24024 Force max component initial, final = 8.43355 2.82078 Final line search alpha, max atom move = 2.16359e-07 6.103e-07 Iterations, force evaluations = 36 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22084 | 0.22084 | 0.22084 | 0.0 | 81.30 Neigh | 0.016093 | 0.016093 | 0.016093 | 0.0 | 5.92 Comm | 0.0089223 | 0.0089223 | 0.0089223 | 0.0 | 3.28 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.12 Other | | 0.02544 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 48 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 : 326026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326026 -523.36662 -523.36662 9674644.4 17310962 6073499.9 5639471.7 -523.36662 0 326100 -528.00952 -528.00952 5379.2949 4085.4865 1166.3833 10886.015 -528.00952 0 326200 -528.00954 -528.00954 -8003.8289 2390.1229 -4133.3222 -22268.288 -528.00954 0 326234 -528.00954 -528.00954 -6430.9614 -2452.7305 -2795.2254 -14044.928 -528.00954 0 Loop time of 1.68766 on 1 procs for 208 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.366621951 -528.009539723 -528.009539723 Force two-norm initial, final = 15443.2 11.9891 Force max component initial, final = 13671.5 11.1064 Final line search alpha, max atom move = 1.0991e-07 1.2207e-06 Iterations, force evaluations = 208 3968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3533 | 1.3533 | 1.3533 | 0.0 | 80.19 Neigh | 0.10956 | 0.10956 | 0.10956 | 0.0 | 6.49 Comm | 0.056753 | 0.056753 | 0.056753 | 0.0 | 3.36 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.0016971 | 0.0016971 | 0.0016971 | 0.0 | 0.10 Other | | 0.1663 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 240 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 : 326234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326234 -527.08761 -527.08761 -10779.756 -8145.273 -5618.2327 -18575.763 -527.08761 0 326300 -527.08762 -527.08762 -3087.0399 -3924.0962 -3770.0435 -1566.9801 -527.08762 0 326400 -527.08763 -527.08763 -3085.5174 -3917.5518 -3763.2687 -1575.7317 -527.08763 0 326500 -527.08764 -527.08764 -3083.9883 -3910.9771 -3756.4616 -1584.5262 -527.08764 0 326600 -527.08888 -527.08888 8382.4292 7608.8799 -4755.6075 22294.015 -527.08888 0 326700 -527.08899 -527.08899 22425.6 1981.8968 12098.997 53195.906 -527.08899 0 326755 -527.08901 -527.08901 -2428.1263 5966.3476 -11804.669 -1446.0578 -527.08901 0 Loop time of 5.78239 on 1 procs for 521 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.087608727 -527.089004715 -527.089005137 Force two-norm initial, final = 16.9386 13.7228 Force max component initial, final = 14.6862 9.33133 Final line search alpha, max atom move = 1.61623e-07 1.50815e-06 Iterations, force evaluations = 521 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7602 | 4.7602 | 4.7602 | 0.0 | 82.32 Neigh | 0.27707 | 0.27707 | 0.27707 | 0.0 | 4.79 Comm | 0.20018 | 0.20018 | 0.20018 | 0.0 | 3.46 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.0045526 | 0.0045526 | 0.0045526 | 0.0 | 0.08 Other | | 0.5403 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 452 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 : 326755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326755 -526.74641 -526.74641 -1186712 -135111.04 -791665.01 -2633359.9 -526.74641 0 326800 -527.86469 -527.86469 -139650.8 34606.957 -151884.33 -301675.02 -527.86469 0 326900 -527.87903 -527.87903 -42566.638 -18049.606 -19830.685 -89819.622 -527.87903 0 327000 -527.87909 -527.87909 -4857.004 -4452.4999 -3685.2356 -6433.2765 -527.87909 0 327100 -527.8791 -527.8791 -21141.102 -11121.026 -9869.5285 -42432.751 -527.8791 0 327106 -527.8791 -527.8791 -7045.7376 -5159.4288 -4724.3945 -11253.39 -527.8791 0 Loop time of 2.45934 on 1 procs for 351 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.746407837 -527.879102467 -527.879102467 Force two-norm initial, final = 2287.81 11.4714 Force max component initial, final = 2081.09 8.89311 Final line search alpha, max atom move = 1.37263e-07 1.2207e-06 Iterations, force evaluations = 351 6482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9189 | 1.9189 | 1.9189 | 0.0 | 78.03 Neigh | 0.2018 | 0.2018 | 0.2018 | 0.0 | 8.21 Comm | 0.098253 | 0.098253 | 0.098253 | 0.0 | 4.00 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.0028558 | 0.0028558 | 0.0028558 | 0.0 | 0.12 Other | | 0.2374 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 542 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 : 327106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327106 -520.60631 -520.60631 7693827.8 900754.49 7467118.9 14713610 -520.60631 0 327200 -522.19867 -522.19867 -580991.83 37170.279 -370588.84 -1409556.9 -522.19867 0 327300 -522.26198 -522.26198 104629.13 47223.688 -94918.99 361582.7 -522.26198 0 327400 -522.27522 -522.27522 -40428.616 -36352.415 -46116.188 -38817.245 -522.27522 0 327500 -522.27663 -522.27663 -55112.553 -28623.425 21692.534 -158406.77 -522.27663 0 327600 -522.28004 -522.28004 3802.8635 -764.73891 16123.046 -3949.7168 -522.28004 0 327700 -522.28015 -522.28015 -17749.882 -7463.9734 -10039.437 -35746.234 -522.28015 0 327711 -522.28015 -522.28015 -17213.128 -7140.5319 -10884.064 -33614.788 -522.28015 0 Loop time of 4.15826 on 1 procs for 605 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -520.606313501 -522.280152296 -522.280152299 Force two-norm initial, final = 13806.6 31.2472 Force max component initial, final = 11626.8 26.5608 Final line search alpha, max atom move = 9.12841e-08 2.42458e-06 Iterations, force evaluations = 605 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2621 | 3.2621 | 3.2621 | 0.0 | 78.45 Neigh | 0.35268 | 0.35268 | 0.35268 | 0.0 | 8.48 Comm | 0.14305 | 0.14305 | 0.14305 | 0.0 | 3.44 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.0045531 | 0.0045531 | 0.0045531 | 0.0 | 0.11 Other | | 0.3957 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 847 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 : 327711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327711 -526.64633 -526.64633 -5070.6737 11573.007 -20458.189 -6326.8395 -526.64633 0 327800 -526.6464 -526.6464 8692.0935 4261.2774 -2013.6776 23828.681 -526.6464 0 327900 -526.64701 -526.64701 3234.5308 -3184.312 1587.0218 11300.882 -526.64701 0 328000 -526.64721 -526.64721 -11250.444 -8283.8904 -4566.7503 -20900.69 -526.64721 0 328100 -526.64723 -526.64723 1979.9943 -2855.526 470.23114 8325.2778 -526.64723 0 328200 -526.64743 -526.64743 -1776.4939 -4719.7142 -500.18029 -109.58712 -526.64743 0 328263 -526.64745 -526.64745 -16145.028 -7721.8169 -8839.4717 -31873.797 -526.64745 0 Loop time of 3.80044 on 1 procs for 552 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.646333578 -526.647451477 -526.647451628 Force two-norm initial, final = 19.539 27.8618 Force max component initial, final = 16.1651 25.1775 Final line search alpha, max atom move = 4.96292e-08 1.24954e-06 Iterations, force evaluations = 552 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0599 | 3.0599 | 3.0599 | 0.0 | 80.51 Neigh | 0.18031 | 0.18031 | 0.18031 | 0.0 | 4.74 Comm | 0.14032 | 0.14032 | 0.14032 | 0.0 | 3.69 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.00 Modify | 0.0043755 | 0.0043755 | 0.0043755 | 0.0 | 0.12 Other | | 0.4154 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 455 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 : 328263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328263 -526.54608 -526.54608 -15725.791 -7540.6226 -8731.6828 -30905.069 -526.54608 0 328300 -526.54609 -526.54609 -22247.034 -11714.041 -9668.431 -45358.631 -526.54609 0 328400 -526.5461 -526.5461 1816.1443 -1054.6814 -1341.6301 7844.7443 -526.5461 0 328500 -526.54612 -526.54612 -730.10889 -2181.4021 -2209.7778 2200.8532 -526.54612 0 328600 -526.54614 -526.54614 -13045.604 -7652.4548 -6436.4966 -25047.861 -526.54614 0 328700 -526.54615 -526.54615 -23105.065 -12119.722 -9888.6793 -47306.795 -526.54615 0 328760 -526.54616 -526.54616 -14003.113 -8068.5288 -6756.1076 -27184.704 -526.54616 0 Loop time of 3.95351 on 1 procs for 497 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.54608339 -526.5461613 -526.546161578 Force two-norm initial, final = 27.1449 24.4599 Force max component initial, final = 24.4138 21.4744 Final line search alpha, max atom move = 4.16507e-08 8.94426e-07 Iterations, force evaluations = 497 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1804 | 3.1804 | 3.1804 | 0.0 | 80.44 Neigh | 0.22082 | 0.22082 | 0.22082 | 0.0 | 5.59 Comm | 0.13875 | 0.13875 | 0.13875 | 0.0 | 3.51 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.00 Modify | 0.0043826 | 0.0043826 | 0.0043826 | 0.0 | 0.11 Other | | 0.4091 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 535 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 : 328760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328760 -526.48034 -526.48034 -13674.037 -7843.1057 -6674.448 -26504.557 -526.48034 0 328800 -526.48034 -526.48034 -7974.8639 -5361.1544 -4655.6353 -13907.802 -526.48034 0 328900 -526.48036 -526.48036 2354.7282 -763.12714 -1098.7943 8926.106 -526.48036 0 329000 -526.48037 -526.48037 1739.7499 -1031.351 -1304.9737 7555.5743 -526.48037 0 329100 -526.48041 -526.48041 -7471.2213 -5115.3614 -4459.6104 -12838.692 -526.48041 0 329200 -526.48043 -526.48043 1331.6421 -1192.5482 -1424.7347 6612.2091 -526.48043 0 329252 -526.48047 -526.48047 -8643.5207 -5618.4923 -4840.5606 -15471.509 -526.48047 0 Loop time of 3.37396 on 1 procs for 492 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.480336284 -526.48046461 -526.480465255 Force two-norm initial, final = 23.9506 17.8937 Force max component initial, final = 20.9373 12.2213 Final line search alpha, max atom move = 2.62829e-08 3.21212e-07 Iterations, force evaluations = 492 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6857 | 2.6857 | 2.6857 | 0.0 | 79.60 Neigh | 0.21529 | 0.21529 | 0.21529 | 0.0 | 6.38 Comm | 0.11967 | 0.11967 | 0.11967 | 0.0 | 3.55 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.00 Modify | 0.0043089 | 0.0043089 | 0.0043089 | 0.0 | 0.13 Other | | 0.3489 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 570 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329252 -527.23344 -527.23344 -5439940 -13010544 -40514.605 -3268761.7 -527.23344 0 329300 -527.46828 -527.46828 35848.253 -8426.8605 4052.5733 111919.05 -527.46828 0 329400 -527.49245 -527.49245 -239412.73 -139752.04 44497.098 -622983.26 -527.49245 0 329474 -527.49735 -527.49735 -97926.676 -42484.309 -42593.904 -208701.81 -527.49735 0 Loop time of 1.20367 on 1 procs for 222 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.233435116 -527.497354453 -527.497354453 Force two-norm initial, final = 10730.3 181.155 Force max component initial, final = 10277.4 164.816 Final line search alpha, max atom move = 2.96258e-08 4.88281e-06 Iterations, force evaluations = 222 3739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94981 | 0.94981 | 0.94981 | 0.0 | 78.91 Neigh | 0.088715 | 0.088715 | 0.088715 | 0.0 | 7.37 Comm | 0.044049 | 0.044049 | 0.044049 | 0.0 | 3.66 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.00 Modify | 0.0015962 | 0.0015962 | 0.0015962 | 0.0 | 0.13 Other | | 0.1195 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 256 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329474 -526.4578 -526.4578 -95043.057 -35404.186 -42454.027 -207270.96 -526.4578 0 329500 -526.45781 -526.45781 -20979.839 -10674.764 -8714.516 -43550.236 -526.45781 0 329600 -526.45844 -526.45844 -3460.6061 -1466.0543 -3644.9446 -5270.8195 -526.45844 0 329700 -526.45861 -526.45861 -1008.2216 -1560.9243 -1575.5627 111.82212 -526.45861 0 329800 -526.45866 -526.45866 -1995.4884 -2015.5956 -1870.5486 -2100.321 -526.45866 0 329900 -526.45869 -526.45869 -25322.996 -12379.758 -9875.9399 -53713.289 -526.45869 0 329963 -526.45871 -526.45871 -6325.4378 -3929.8152 -3345.5459 -11700.952 -526.45871 0 Loop time of 3.48995 on 1 procs for 489 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 = -526.457795592 -526.458705326 -526.458705326 Force two-norm initial, final = 173.361 12.6197 Force max component initial, final = 163.694 9.23922 Final line search alpha, max atom move = 1.32122e-07 1.2207e-06 Iterations, force evaluations = 489 9442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7398 | 2.7398 | 2.7398 | 0.0 | 78.51 Neigh | 0.26395 | 0.26395 | 0.26395 | 0.0 | 7.56 Comm | 0.12338 | 0.12338 | 0.12338 | 0.0 | 3.54 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.0044065 | 0.0044065 | 0.0044065 | 0.0 | 0.13 Other | | 0.3583 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 680 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 : 329963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329963 -526.50045 -526.50045 -6517.103 -3987.0681 -3421.0193 -12143.222 -526.50045 0 330000 -526.50045 -526.50045 -9760.6674 -5446.1692 -4517.3585 -19318.474 -526.50045 0 330100 -526.50062 -526.50062 -6534.6727 -3945.6367 -3372.425 -12285.956 -526.50062 0 330200 -526.50063 -526.50063 -2034.8753 -1959.7729 -1807.3163 -2337.5365 -526.50063 0 330300 -526.5007 -526.5007 5309.7175 1323.5368 738.28388 13867.332 -526.5007 0 330400 -526.50071 -526.50071 -1209.8139 -1570.5831 -1499.9723 -558.88644 -526.50071 0 330464 -526.50072 -526.50072 -17147.142 -8651.7429 -6972.789 -35816.893 -526.50072 0 Loop time of 4.59115 on 1 procs for 501 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.500449681 -526.500720221 -526.500720246 Force two-norm initial, final = 12.8741 30.5897 Force max component initial, final = 9.5889 28.2813 Final line search alpha, max atom move = 3.24033e-08 9.16408e-07 Iterations, force evaluations = 501 10023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5679 | 3.5679 | 3.5679 | 0.0 | 77.71 Neigh | 0.38364 | 0.38364 | 0.38364 | 0.0 | 8.36 Comm | 0.17638 | 0.17638 | 0.17638 | 0.0 | 3.84 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.0045457 | 0.0045457 | 0.0045457 | 0.0 | 0.10 Other | | 0.4586 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 765 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 : 330464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330464 -526.57975 -526.57975 -17534.088 -8868.4813 -7106.2086 -36627.573 -526.57975 0 330500 -526.57975 -526.57975 -2093.4718 -1980.9749 -1823.4962 -2475.9443 -526.57975 0 330600 -526.57976 -526.57976 -2095.3138 -1979.9894 -1822.0839 -2483.868 -526.57976 0 330700 -526.57976 -526.57976 -2094.1314 -1977.6079 -1819.7096 -2485.0767 -526.57976 0 330800 -526.57977 -526.57977 -2092.9534 -1975.2364 -1817.3447 -2486.2792 -526.57977 0 330900 -526.57978 -526.57978 -2091.7809 -1972.8749 -1814.9898 -2487.478 -526.57978 0 330960 -526.57978 -526.57978 -2091.0793 -1971.4625 -1813.5812 -2488.1942 -526.57978 0 Loop time of 4.5545 on 1 procs for 496 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.579748535 -526.579778587 -526.579778631 Force two-norm initial, final = 31.2203 4.05962 Force max component initial, final = 28.9219 1.96471 Final line search alpha, max atom move = 5.41591e-08 1.06407e-07 Iterations, force evaluations = 496 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5335 | 3.5335 | 3.5335 | 0.0 | 77.58 Neigh | 0.35986 | 0.35986 | 0.35986 | 0.0 | 7.90 Comm | 0.14942 | 0.14942 | 0.14942 | 0.0 | 3.28 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.00 Modify | 0.0052173 | 0.0052173 | 0.0052173 | 0.0 | 0.11 Other | | 0.5065 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 791 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330960 -526.69289 -526.69289 -2501.1401 -2032.5703 -1951.5212 -3519.3288 -526.69289 0 331000 -526.69289 -526.69289 -7333.4276 -5445.5021 -2317.9691 -14236.811 -526.69289 0 331100 -526.69325 -526.69325 -6855.0723 -9083.6458 1818.0482 -13299.619 -526.69325 0 331200 -526.69337 -526.69337 836.47339 -212.68528 -763.07741 3485.1828 -526.69337 0 331263 -526.69339 -526.69339 -1632.116 -1761.5508 -1134.2916 -2000.5056 -526.69339 0 Loop time of 2.01841 on 1 procs for 303 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 = -526.692885093 -526.693394965 -526.693394965 Force two-norm initial, final = 4.40712 3.36549 Force max component initial, final = 2.77892 1.57943 Final line search alpha, max atom move = 3.86438e-07 6.1035e-07 Iterations, force evaluations = 303 5672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6145 | 1.6145 | 1.6145 | 0.0 | 79.99 Neigh | 0.11781 | 0.11781 | 0.11781 | 0.0 | 5.84 Comm | 0.073138 | 0.073138 | 0.073138 | 0.0 | 3.62 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.0027134 | 0.0027134 | 0.0027134 | 0.0 | 0.13 Other | | 0.2102 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 301 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 : 331263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331263 -527.54093 -527.54093 1854250 1452534.1 -149757.14 4259973.1 -527.54093 0 331300 -527.77394 -527.77394 -611929.07 -347997.3 -290167.44 -1197622.5 -527.77394 0 331400 -528.66277 -528.66277 -250910.75 -69100.091 -309590.14 -374042.03 -528.66277 0 331500 -528.66316 -528.66316 22940.872 16441.642 -10882.644 63263.618 -528.66316 0 331549 -528.66319 -528.66319 -19578.496 -10031.554 2046.7986 -50750.733 -528.66319 0 Loop time of 1.91577 on 1 procs for 286 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 = -527.540926762 -528.663188665 -528.663188665 Force two-norm initial, final = 4053.71 42.488 Force max component initial, final = 3363.42 40.0424 Final line search alpha, max atom move = 6.09705e-08 2.4414e-06 Iterations, force evaluations = 286 4902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4896 | 1.4896 | 1.4896 | 0.0 | 77.75 Neigh | 0.15503 | 0.15503 | 0.15503 | 0.0 | 8.09 Comm | 0.069806 | 0.069806 | 0.069806 | 0.0 | 3.64 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.0024731 | 0.0024731 | 0.0024731 | 0.0 | 0.13 Other | | 0.1988 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 386 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 : 331549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331549 -526.99001 -526.99001 -17050.924 3708.3759 -15797.692 -39063.457 -526.99001 0 331600 -526.99002 -526.99002 -6132.166 -4161.5972 779.21985 -15014.121 -526.99002 0 331654 -526.99002 -526.99002 -4715.8891 530.85246 -2894.6029 -11783.917 -526.99002 0 Loop time of 0.845733 on 1 procs for 105 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 = -526.990014625 -526.990022565 -526.990022565 Force two-norm initial, final = 34.1234 10.1689 Force max component initial, final = 30.8242 9.29848 Final line search alpha, max atom move = 1.3128e-07 1.2207e-06 Iterations, force evaluations = 105 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65787 | 0.65787 | 0.65787 | 0.0 | 77.79 Neigh | 0.069959 | 0.069959 | 0.069959 | 0.0 | 8.27 Comm | 0.030845 | 0.030845 | 0.030845 | 0.0 | 3.65 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.13 Other | | 0.08597 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 172 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 : 331654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331654 -526.98993 -526.98993 -1229229.8 -2151363.5 -807477.56 -728848.45 -526.98993 0 331700 -527.23094 -527.23094 -10303.943 -62533.406 67376.892 -35755.316 -527.23094 0 331800 -527.23103 -527.23103 -1587.9986 -796.86916 -416.73626 -3550.3903 -527.23103 0 331900 -527.23105 -527.23105 -1745.9257 -919.48937 -778.54665 -3539.741 -527.23105 0 332000 -527.23105 -527.23105 -1618.1929 -757.75398 -591.21029 -3505.6145 -527.23105 0 332031 -527.23105 -527.23105 -1612.1535 -749.69068 -584.03308 -3502.7367 -527.23105 0 Loop time of 3.1616 on 1 procs for 377 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 = -526.989926992 -527.231047925 -527.231047925 Force two-norm initial, final = 1938.63 3.10369 Force max component initial, final = 1697.6 2.763 Final line search alpha, max atom move = 2.20901e-07 6.10351e-07 Iterations, force evaluations = 377 7489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4667 | 2.4667 | 2.4667 | 0.0 | 78.02 Neigh | 0.24346 | 0.24346 | 0.24346 | 0.0 | 7.70 Comm | 0.11328 | 0.11328 | 0.11328 | 0.0 | 3.58 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.0042334 | 0.0042334 | 0.0042334 | 0.0 | 0.13 Other | | 0.3338 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 566 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332031 -527.3226 -527.3226 1.8634067 3088.1963 693.99207 -3776.5982 -527.3226 0 332100 -527.3226 -527.3226 -5097.1071 -6197.4172 5955.6337 -15049.538 -527.3226 0 332200 -527.32261 -527.32261 811.99485 1145.0555 3279.5789 -1988.6499 -527.32261 0 332236 -527.32267 -527.32267 -4387.5012 -2979.0255 3271.5017 -13454.98 -527.32267 0 Loop time of 1.61296 on 1 procs for 205 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 = -527.322597461 -527.322670579 -527.322670579 Force two-norm initial, final = 4.04317 11.4465 Force max component initial, final = 2.97919 10.6144 Final line search alpha, max atom move = 1.15004e-07 1.2207e-06 Iterations, force evaluations = 205 3995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2845 | 1.2845 | 1.2845 | 0.0 | 79.63 Neigh | 0.093449 | 0.093449 | 0.093449 | 0.0 | 5.79 Comm | 0.057642 | 0.057642 | 0.057642 | 0.0 | 3.57 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.0022092 | 0.0022092 | 0.0022092 | 0.0 | 0.14 Other | | 0.1752 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 214 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 : 332236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332236 -527.48348 -527.48348 -4869.8441 -2703.8338 3261.9685 -15167.667 -527.48348 0 332300 -527.4835 -527.4835 -3024.5953 -2810.7669 4806.9863 -11070.005 -527.4835 0 332400 -527.48351 -527.48351 2627.1229 1123.256 5276.6014 1481.5111 -527.48351 0 332500 -527.48371 -527.48371 -13455.786 -59586.641 54061.92 -34842.637 -527.48371 0 332600 -527.48377 -527.48377 4890.2201 -894.59164 8785.3675 6779.8846 -527.48377 0 332700 -527.48379 -527.48379 1576.9456 -373.56252 5573.8092 -469.40984 -527.48379 0 332754 -527.48388 -527.48388 -36022.739 -31261.883 7031.1458 -83837.48 -527.48388 0 Loop time of 4.18322 on 1 procs for 518 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.483476084 -527.483878847 -527.48388397 Force two-norm initial, final = 12.659 72.1054 Force max component initial, final = 11.9655 66.1498 Final line search alpha, max atom move = 2.07534e-07 1.37283e-05 Iterations, force evaluations = 518 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3022 | 3.3022 | 3.3022 | 0.0 | 78.94 Neigh | 0.28695 | 0.28695 | 0.28695 | 0.0 | 6.86 Comm | 0.14962 | 0.14962 | 0.14962 | 0.0 | 3.58 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.00 Modify | 0.0055623 | 0.0055623 | 0.0055623 | 0.0 | 0.13 Other | | 0.4388 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 663 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 : 332754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332754 -527.63357 -527.63357 -36721.635 -31295.968 6953.3172 -85822.254 -527.63357 0 332800 -527.63357 -527.63357 -13086.015 -3358.6175 -2766.1175 -33133.311 -527.63357 0 332900 -527.63359 -527.63359 -3588.2186 649.42484 696.37305 -12110.454 -527.63359 0 333000 -527.63367 -527.63367 -12650.38 -37479.406 31982.159 -32453.892 -527.63367 0 333100 -527.63371 -527.63371 -3950.9007 14.940847 893.36188 -12761.005 -527.63371 0 333108 -527.63371 -527.63371 -3941.2111 19.252411 896.67989 -12739.566 -527.63371 0 Loop time of 2.7059 on 1 procs for 354 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.633567396 -527.633705472 -527.633705472 Force two-norm initial, final = 73.5487 10.2444 Force max component initial, final = 67.7136 10.0521 Final line search alpha, max atom move = 1.21438e-07 1.2207e-06 Iterations, force evaluations = 354 6819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1412 | 2.1412 | 2.1412 | 0.0 | 79.13 Neigh | 0.18431 | 0.18431 | 0.18431 | 0.0 | 6.81 Comm | 0.096665 | 0.096665 | 0.096665 | 0.0 | 3.57 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.0036864 | 0.0036864 | 0.0036864 | 0.0 | 0.14 Other | | 0.2799 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 444 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 : 333108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333108 -527.76754 -527.76754 -4690.0543 -182.01648 805.05879 -14693.205 -527.76754 0 333200 -527.76755 -527.76755 -4259.2077 -2318.2463 3317.7328 -13777.11 -527.76755 0 333300 -527.76755 -527.76755 -2186.1662 -2814.839 5472.4811 -9216.1408 -527.76755 0 333400 -527.76755 -527.76755 -2561.1185 1964.2535 287.0154 -9934.6244 -527.76755 0 333500 -527.76756 -527.76756 -3478.4925 536.73301 1008.8084 -11981.019 -527.76756 0 333574 -527.76756 -527.76756 -3479.2181 536.89881 1006.3283 -11980.881 -527.76756 0 Loop time of 4.0095 on 1 procs for 466 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 = -527.767535259 -527.767557193 -527.767557193 Force two-norm initial, final = 11.7767 9.64337 Force max component initial, final = 11.5934 9.45341 Final line search alpha, max atom move = 1.29128e-07 1.2207e-06 Iterations, force evaluations = 466 9440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.108 | 3.108 | 3.108 | 0.0 | 77.52 Neigh | 0.33854 | 0.33854 | 0.33854 | 0.0 | 8.44 Comm | 0.14502 | 0.14502 | 0.14502 | 0.0 | 3.62 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.005245 | 0.005245 | 0.005245 | 0.0 | 0.13 Other | | 0.4126 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 804 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 : 333574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333574 -523.99386 -523.99386 10525777 8145763.3 70011.194 23361558 -523.99386 0 333600 -524.62643 -524.62643 -6552.1341 -20958.88 20698.104 -19395.627 -524.62643 0 333617 -524.62645 -524.62645 -1646.934 -3365.2536 6760.9003 -8336.4486 -524.62645 0 Loop time of 0.288582 on 1 procs for 43 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.993861812 -524.626446141 -524.626446141 Force two-norm initial, final = 20503.4 10.6306 Force max component initial, final = 18433.2 6.57783 Final line search alpha, max atom move = 1.85578e-07 1.2207e-06 Iterations, force evaluations = 43 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22423 | 0.22423 | 0.22423 | 0.0 | 77.70 Neigh | 0.023288 | 0.023288 | 0.023288 | 0.0 | 8.07 Comm | 0.010549 | 0.010549 | 0.010549 | 0.0 | 3.66 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.12 Other | | 0.03014 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 56 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 : 333617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333617 -527.96583 -527.96583 -10534.457 -10164.76 6515.6905 -27954.301 -527.96583 0 333700 -527.96583 -527.96583 -2602.2862 998.35384 1557.6186 -10362.831 -527.96583 0 333739 -527.96584 -527.96584 -2529.0761 1544.9303 1040.835 -10172.994 -527.96584 0 Loop time of 1.0266 on 1 procs for 122 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.965828685 -527.965835112 -527.965835112 Force two-norm initial, final = 24.3847 8.40882 Force max component initial, final = 22.0575 8.02708 Final line search alpha, max atom move = 1.52073e-07 1.2207e-06 Iterations, force evaluations = 122 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78952 | 0.78952 | 0.78952 | 0.0 | 76.91 Neigh | 0.090297 | 0.090297 | 0.090297 | 0.0 | 8.80 Comm | 0.038195 | 0.038195 | 0.038195 | 0.0 | 3.72 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.0013614 | 0.0013614 | 0.0013614 | 0.0 | 0.13 Other | | 0.1072 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3479 ave 3479 max 3479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 210 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 : 333739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333739 -528.02468 -528.02468 -3008.7056 1116.7175 1016.0456 -11158.88 -528.02468 0 333800 -528.0247 -528.0247 -3425.5662 -1873.7784 3719.3997 -12122.32 -528.0247 0 333900 -528.02479 -528.02479 -102046.85 -98568.298 23177.97 -230750.22 -528.02479 0 334000 -528.02485 -528.02485 -30148.869 -10818.765 -8576.4506 -71051.392 -528.02485 0 334100 -528.02492 -528.02492 -20265.607 -95.976608 -11691.006 -49009.838 -528.02492 0 334200 -528.02493 -528.02493 10503.902 6359.6003 6215.4936 18936.613 -528.02493 0 334226 -528.02493 -528.02493 -3005.0904 689.26741 1239.5778 -10944.116 -528.02493 0 Loop time of 3.52393 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 = -528.024680599 -528.024927971 -528.024927971 Force two-norm initial, final = 9.14819 8.90614 Force max component initial, final = 8.80499 8.63616 Final line search alpha, max atom move = 1.41348e-07 1.2207e-06 Iterations, force evaluations = 487 9484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7801 | 2.7801 | 2.7801 | 0.0 | 78.89 Neigh | 0.25309 | 0.25309 | 0.25309 | 0.0 | 7.18 Comm | 0.12766 | 0.12766 | 0.12766 | 0.0 | 3.62 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.0047295 | 0.0047295 | 0.0047295 | 0.0 | 0.13 Other | | 0.3582 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 670 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334226 -528.05741 -528.05741 -3363.7544 222.90488 1253.6826 -11567.851 -528.05741 0 334300 -528.05742 -528.05742 -5890.8475 -531.82396 0.72053538 -17141.439 -528.05742 0 334400 -528.05744 -528.05744 7239.7047 2425.0673 7430.4996 11863.547 -528.05744 0 334500 -528.05745 -528.05745 -2640.8715 1330.2909 666.10495 -9919.0102 -528.05745 0 334586 -528.05747 -528.05747 -2518.0249 -2467.225 4624.8943 -9711.7442 -528.05747 0 Loop time of 2.74887 on 1 procs for 360 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 = -528.05740982 -528.057470926 -528.057470926 Force two-norm initial, final = 9.39472 8.99395 Force max component initial, final = 9.12821 7.66369 Final line search alpha, max atom move = 1.59284e-07 1.2207e-06 Iterations, force evaluations = 360 7252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1452 | 2.1452 | 2.1452 | 0.0 | 78.04 Neigh | 0.22118 | 0.22118 | 0.22118 | 0.0 | 8.05 Comm | 0.10006 | 0.10006 | 0.10006 | 0.0 | 3.64 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.0036192 | 0.0036192 | 0.0036192 | 0.0 | 0.13 Other | | 0.2788 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 568 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 : 334586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334586 -528.06501 -528.06501 -2711.9765 -2888.468 4718.4432 -9965.9047 -528.06501 0 334600 -528.06503 -528.06503 -3366.1599 -1525.5252 2829.956 -11402.911 -528.06503 0 334700 -528.06506 -528.06506 -2041.4908 1199.6305 1051.2702 -8375.3731 -528.06506 0 334800 -528.06507 -528.06507 -3245.7001 356.80389 925.99825 -11019.902 -528.06507 0 334900 -528.06507 -528.06507 -2858.8995 600.81677 987.02188 -10164.537 -528.06507 0 335000 -528.06512 -528.06512 -3491.4571 298.98829 747.94851 -11521.308 -528.06512 0 335070 -528.06513 -528.06513 -3422.4147 328.70236 770.1926 -11366.139 -528.06513 0 Loop time of 3.3153 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 = -528.06501455 -528.065125061 -528.065125061 Force two-norm initial, final = 9.28112 9.22723 Force max component initial, final = 7.86422 8.96944 Final line search alpha, max atom move = 1.36093e-07 1.22068e-06 Iterations, force evaluations = 484 9792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5848 | 2.5848 | 2.5848 | 0.0 | 77.97 Neigh | 0.28601 | 0.28601 | 0.28601 | 0.0 | 8.63 Comm | 0.12111 | 0.12111 | 0.12111 | 0.0 | 3.65 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.004287 | 0.004287 | 0.004287 | 0.0 | 0.13 Other | | 0.319 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 831 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335070 -528.0507 -528.0507 -3440.2447 7.5713541 946.57969 -11274.885 -528.0507 0 335100 -528.0507 -528.0507 -3051.311 929.98041 321.00084 -10404.914 -528.0507 0 335104 -528.0507 -528.0507 -3051.3036 929.98363 321.00349 -10404.898 -528.0507 0 Loop time of 0.21536 on 1 procs for 34 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.05069801 -528.050698953 -528.050698953 Force two-norm initial, final = 9.15936 8.54401 Force max component initial, final = 8.89736 8.21083 Final line search alpha, max atom move = 1.4867e-07 1.2207e-06 Iterations, force evaluations = 34 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16648 | 0.16648 | 0.16648 | 0.0 | 77.30 Neigh | 0.021226 | 0.021226 | 0.021226 | 0.0 | 9.86 Comm | 0.0078259 | 0.0078259 | 0.0078259 | 0.0 | 3.63 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.01 Modify | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.12 Other | | 0.01955 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 66 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 : 335104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335104 -528.01947 -528.01947 -2890.1869 768.9739 567.69818 -10007.233 -528.01947 0 335200 -528.01964 -528.01964 -2117.5208 -645.80406 2462.9211 -8169.6795 -528.01964 0 335300 -528.01971 -528.01971 -2737.5808 1585.722 -375.90465 -9422.5598 -528.01971 0 335400 -528.01981 -528.01981 -7851.6579 -12885.895 10190.956 -20860.035 -528.01981 0 335443 -528.01982 -528.01982 -4331.8319 -2573.3415 2501.5131 -12923.667 -528.01982 0 Loop time of 1.92762 on 1 procs for 339 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.019465039 -528.019816154 -528.019816154 Force two-norm initial, final = 8.22227 10.755 Force max component initial, final = 7.89702 10.1996 Final line search alpha, max atom move = 1.19682e-07 1.2207e-06 Iterations, force evaluations = 339 6567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5473 | 1.5473 | 1.5473 | 0.0 | 80.27 Neigh | 0.12788 | 0.12788 | 0.12788 | 0.0 | 6.63 Comm | 0.069144 | 0.069144 | 0.069144 | 0.0 | 3.59 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.0024016 | 0.0024016 | 0.0024016 | 0.0 | 0.12 Other | | 0.1808 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 406 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 : 335443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335443 -527.97906 -527.97906 -3993.2977 -2511.7111 2800.0133 -12268.195 -527.97906 0 335500 -527.97907 -527.97907 -4891.7075 -5480.3751 5112.5215 -14307.269 -527.97907 0 335600 -527.9791 -527.9791 -2104.6377 -3748.7867 5534.7613 -8099.8879 -527.9791 0 335700 -527.97911 -527.97911 -9377.1678 -9258.6569 5355.0273 -24227.874 -527.97911 0 335763 -527.97912 -527.97912 -3938.2722 119.63951 100.01424 -12034.47 -527.97912 0 Loop time of 1.84996 on 1 procs for 320 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.979056662 -527.979116168 -527.979116168 Force two-norm initial, final = 10.2817 9.6996 Force max component initial, final = 9.68199 9.49772 Final line search alpha, max atom move = 1.28509e-07 1.22055e-06 Iterations, force evaluations = 320 6202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4816 | 1.4816 | 1.4816 | 0.0 | 80.09 Neigh | 0.12662 | 0.12662 | 0.12662 | 0.0 | 6.84 Comm | 0.065156 | 0.065156 | 0.065156 | 0.0 | 3.52 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.0023427 | 0.0023427 | 0.0023427 | 0.0 | 0.13 Other | | 0.1742 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 396 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 : 335763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335763 -527.93711 -527.93711 -3463.542 388.09869 419.52088 -11198.246 -527.93711 0 335800 -527.93713 -527.93713 -3355.6711 91.023918 822.28877 -10980.326 -527.93713 0 335900 -527.93961 -527.93961 -41503.479 16147.45 -50061.82 -90596.068 -527.93961 0 335923 -527.93963 -527.93963 -6051.4998 -1542.3008 -4478.9839 -12133.215 -527.93963 0 Loop time of 0.895027 on 1 procs for 160 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.937114437 -527.93963369 -527.93963369 Force two-norm initial, final = 9.03673 10.5249 Force max component initial, final = 8.83772 9.59057 Final line search alpha, max atom move = 1.27282e-07 1.2207e-06 Iterations, force evaluations = 160 2863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69223 | 0.69223 | 0.69223 | 0.0 | 77.34 Neigh | 0.086618 | 0.086618 | 0.086618 | 0.0 | 9.68 Comm | 0.03257 | 0.03257 | 0.03257 | 0.0 | 3.64 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.12 Other | | 0.0825 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 268 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 : 335923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335923 -525.60539 -525.60539 19962879 2766267 13119624 44002747 -525.60539 0 336000 -529.84395 -529.84395 -221864.05 30883.676 -207153.34 -489322.5 -529.84395 0 336100 -529.84396 -529.84396 -208830.93 35958.327 -201931.09 -460520.03 -529.84396 0 336200 -529.90053 -529.90053 -352656.3 -123731.59 -156090.84 -778146.46 -529.90053 0 336300 -529.90184 -529.90184 -5171.418 -5717.8322 66.526443 -9862.9483 -529.90184 0 336400 -529.90206 -529.90206 2417.0358 1020.1139 -262.00906 6493.0024 -529.90206 0 336487 -529.90208 -529.90208 -1385.9352 -510.45329 -1794.9035 -1852.4488 -529.90208 0 Loop time of 3.05604 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 = max force evaluations Energy initial, next-to-last, final = -525.605388443 -529.902083797 -529.902083801 Force two-norm initial, final = 37563.3 2.4775 Force max component initial, final = 34768.7 1.4636 Final line search alpha, max atom move = 6.32957e-07 9.26398e-07 Iterations, force evaluations = 564 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4086 | 2.4086 | 2.4086 | 0.0 | 78.82 Neigh | 0.24402 | 0.24402 | 0.24402 | 0.0 | 7.98 Comm | 0.11103 | 0.11103 | 0.11103 | 0.0 | 3.63 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.0037944 | 0.0037944 | 0.0037944 | 0.0 | 0.12 Other | | 0.2885 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 741 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 : 336487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336487 -521.36557 -521.36557 10601832 1229754.6 6963269 23612471 -521.36557 0 336500 -526.29183 -526.29183 8452116.2 1865103.5 4738508.7 18752737 -526.29183 0 336600 -526.37618 -526.37618 -5342.8905 -1740.3967 -3413.1105 -10875.164 -526.37618 0 336700 -526.37625 -526.37625 -1284.4551 -1460.2601 -504.34484 -1888.7604 -526.37625 0 336800 -526.37634 -526.37634 -18537.968 -5959.9362 -9523.804 -40130.164 -526.37634 0 336900 -526.37636 -526.37636 -5048.5334 -5533.0537 592.01737 -10204.564 -526.37636 0 336992 -526.37636 -526.37636 -3102.989 -1666.8046 -1699.908 -5942.2544 -526.37636 0 Loop time of 2.84913 on 1 procs for 505 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.36557173 -526.376364365 -526.376364365 Force two-norm initial, final = 21153.7 5.22516 Force max component initial, final = 18657.9 4.69534 Final line search alpha, max atom move = 2.59967e-07 1.22063e-06 Iterations, force evaluations = 505 9700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3277 | 2.3277 | 2.3277 | 0.0 | 81.70 Neigh | 0.14659 | 0.14659 | 0.14659 | 0.0 | 5.15 Comm | 0.098684 | 0.098684 | 0.098684 | 0.0 | 3.46 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.0035453 | 0.0035453 | 0.0035453 | 0.0 | 0.12 Other | | 0.2726 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 454 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 : 336992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336992 -527.84706 -527.84706 -4091.4768 -1855.5738 -2335.9588 -8082.8977 -527.84706 0 337000 -527.84706 -527.84706 -2505.9435 -3619.2062 649.1226 -4547.7469 -527.84706 0 337100 -527.84708 -527.84708 -1462.2433 -1230.0431 -864.07448 -2292.6122 -527.84708 0 337200 -527.84708 -527.84708 -1145.9442 -1047.505 -790.6615 -1599.6661 -527.84708 0 337300 -527.84737 -527.84737 -21090.19 -33811.181 17125.239 -46584.629 -527.84737 0 337400 -527.84738 -527.84738 -1319.94 -1486.3334 -96.281542 -2377.2051 -527.84738 0 337416 -527.84738 -527.84738 -1314.971 -1484.0435 -94.65412 -2366.2154 -527.84738 0 Loop time of 2.5205 on 1 procs for 424 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.847057288 -527.847383647 -527.847383647 Force two-norm initial, final = 6.90957 2.52577 Force max component initial, final = 6.38705 1.86953 Final line search alpha, max atom move = 3.26472e-07 6.10347e-07 Iterations, force evaluations = 424 8324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0202 | 2.0202 | 2.0202 | 0.0 | 80.15 Neigh | 0.17209 | 0.17209 | 0.17209 | 0.0 | 6.83 Comm | 0.088714 | 0.088714 | 0.088714 | 0.0 | 3.52 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.0031993 | 0.0031993 | 0.0031993 | 0.0 | 0.13 Other | | 0.2363 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 537 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337416 -527.82981 -527.82981 -1114.5991 -1561.8132 -0.12575796 -1781.8584 -527.82981 0 337500 -527.82984 -527.82984 -1339.6389 -1925.7915 228.31842 -2321.4436 -527.82984 0 337600 -527.82998 -527.82998 1784.6432 -629.96141 1571.1603 4412.7308 -527.82998 0 337700 -527.82999 -527.82999 -4278.0528 -3202.223 -633.7913 -8998.144 -527.82999 0 337701 -527.82999 -527.82999 -4278.0528 -3202.223 -633.7913 -8998.144 -527.82999 0 Loop time of 1.75169 on 1 procs for 285 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 = -527.829808895 -527.829987078 -527.829987078 Force two-norm initial, final = 2.21391 7.65605 Force max component initial, final = 1.40783 7.10887 Final line search alpha, max atom move = 1.77596e-07 1.26251e-06 Iterations, force evaluations = 285 5674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3818 | 1.3818 | 1.3818 | 0.0 | 78.88 Neigh | 0.14151 | 0.14151 | 0.14151 | 0.0 | 8.08 Comm | 0.062561 | 0.062561 | 0.062561 | 0.0 | 3.57 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.002172 | 0.002172 | 0.002172 | 0.0 | 0.12 Other | | 0.1636 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 433 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 : 337701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337701 -527.82092 -527.82092 -4039.903 -3168.9712 -563.38485 -8387.353 -527.82092 0 337800 -527.82093 -527.82093 -6916.2527 -3428.8801 -2581.7043 -14738.174 -527.82093 0 337839 -527.82093 -527.82093 -1502.0434 -896.7897 -846.02584 -2763.3145 -527.82093 0 Loop time of 0.879845 on 1 procs for 138 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.820919947 -527.820928234 -527.820928234 Force two-norm initial, final = 7.19371 2.62338 Force max component initial, final = 6.62631 2.18311 Final line search alpha, max atom move = 2.79485e-07 6.10146e-07 Iterations, force evaluations = 138 2856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68923 | 0.68923 | 0.68923 | 0.0 | 78.34 Neigh | 0.073526 | 0.073526 | 0.073526 | 0.0 | 8.36 Comm | 0.031956 | 0.031956 | 0.031956 | 0.0 | 3.63 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.0012271 | 0.0012271 | 0.0012271 | 0.0 | 0.14 Other | | 0.08389 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 227 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 : 337839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337839 -527.82127 -527.82127 -1284.2481 -755.87436 -834.61788 -2262.252 -527.82127 0 337900 -527.82127 -527.82127 -750.90553 -581.10002 -586.19425 -1085.4223 -527.82127 0 338000 -527.82127 -527.82127 -1440.8176 -916.27779 -792.0794 -2614.0957 -527.82127 0 338100 -527.82128 -527.82128 -629.96803 -554.69364 -512.67047 -822.53997 -527.82128 0 338200 -527.82128 -527.82128 -1026.9505 -730.03174 -649.45466 -1701.3652 -527.82128 0 338300 -527.82128 -527.82128 -1509.4151 -944.30138 -814.95334 -2768.9907 -527.82128 0 338314 -527.82128 -527.82128 -13695.132 -6364.0995 -5004.88 -29716.416 -527.82128 0 Loop time of 3.03098 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 = max force evaluations Energy initial, next-to-last, final = -527.821270868 -527.821276461 -527.821276457 Force two-norm initial, final = 2.27221 24.7684 Force max component initial, final = 1.78725 23.4769 Final line search alpha, max atom move = 6.9963e-07 1.64251e-05 Iterations, force evaluations = 475 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3853 | 2.3853 | 2.3853 | 0.0 | 78.70 Neigh | 0.24557 | 0.24557 | 0.24557 | 0.0 | 8.10 Comm | 0.10965 | 0.10965 | 0.10965 | 0.0 | 3.62 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.00 Modify | 0.0037777 | 0.0037777 | 0.0037777 | 0.0 | 0.12 Other | | 0.2866 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 764 Dangerous builds = 319 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338314 -527.83038 -527.83038 -13523.567 -6143.9005 -5056.9408 -29369.858 -527.83038 0 338400 -527.83039 -527.83039 -1295.2736 -798.31009 -756.0539 -2331.4569 -527.83039 0 338500 -527.83039 -527.83039 -1589.3272 -961.99178 -822.91671 -2983.0732 -527.83039 0 338600 -527.83039 -527.83039 -1639.5974 -984.206 -840.03871 -3094.5473 -527.83039 0 338623 -527.83039 -527.83039 -1589.1149 -961.73385 -822.66048 -2982.9503 -527.83039 0 Loop time of 1.98261 on 1 procs for 309 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.830384789 -527.83038759 -527.83038759 Force two-norm initial, final = 24.482 2.7733 Force max component initial, final = 23.2031 2.35662 Final line search alpha, max atom move = 2.58994e-07 6.1035e-07 Iterations, force evaluations = 309 6309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5238 | 1.5238 | 1.5238 | 0.0 | 76.86 Neigh | 0.19874 | 0.19874 | 0.19874 | 0.0 | 10.02 Comm | 0.0731 | 0.0731 | 0.0731 | 0.0 | 3.69 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.0025055 | 0.0025055 | 0.0025055 | 0.0 | 0.13 Other | | 0.1844 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 616 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338623 -527.84794 -527.84794 -1579.7991 -906.46612 -951.291 -2881.6401 -527.84794 0 338636 -527.84794 -527.84794 -1510.0472 -875.55954 -927.18748 -2727.3945 -527.84794 0 Loop time of 0.079983 on 1 procs for 13 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.847939026 -527.847939026 -527.847939026 Force two-norm initial, final = 2.74843 2.63681 Force max component initial, final = 2.27658 2.15472 Final line search alpha, max atom move = 2.83262e-07 6.10351e-07 Iterations, force evaluations = 13 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061046 | 0.061046 | 0.061046 | 0.0 | 76.32 Neigh | 0.0084274 | 0.0084274 | 0.0084274 | 0.0 | 10.54 Comm | 0.0029924 | 0.0029924 | 0.0029924 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.11 Other | | 0.007426 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 338636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338636 -527.87496 -527.87496 -1654.1251 -988.22358 -1126.5208 -2847.6309 -527.87496 0 338700 -527.87503 -527.87503 -61364.504 -41123.123 -8159.0832 -134811.31 -527.87503 0 338800 -527.87514 -527.87514 -1295.4312 -801.97503 -805.75988 -2278.5587 -527.87514 0 338900 -527.87518 -527.87518 -16511.369 -10599.957 -3119.7158 -35814.436 -527.87518 0 338966 -527.87523 -527.87523 -1306.7811 -570.49184 -985.3684 -2364.483 -527.87523 0 Loop time of 1.94091 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 = -527.874959033 -527.875228276 -527.875228276 Force two-norm initial, final = 2.82879 2.56958 Force max component initial, final = 2.24971 1.86783 Final line search alpha, max atom move = 3.26747e-07 6.1031e-07 Iterations, force evaluations = 330 6512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5445 | 1.5445 | 1.5445 | 0.0 | 79.58 Neigh | 0.13585 | 0.13585 | 0.13585 | 0.0 | 7.00 Comm | 0.070477 | 0.070477 | 0.070477 | 0.0 | 3.63 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.0025616 | 0.0025616 | 0.0025616 | 0.0 | 0.13 Other | | 0.1875 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 417 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 : 338966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338966 -527.91092 -527.91092 -1559.1811 -791.94972 -1246.0821 -2639.5114 -527.91092 0 339000 -527.91092 -527.91092 -5827.6962 -3288.706 -2090.0349 -12104.348 -527.91092 0 339100 -527.91092 -527.91092 -942.36458 21.532919 -1571.4647 -1277.162 -527.91092 0 339107 -527.91092 -527.91092 -6852.0181 -3102.0995 -3096.963 -14356.992 -527.91092 0 Loop time of 0.846954 on 1 procs for 141 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.91091937 -527.910921596 -527.910921596 Force two-norm initial, final = 2.88694 12.1443 Force max component initial, final = 2.0851 11.3414 Final line search alpha, max atom move = 1.07633e-07 1.2207e-06 Iterations, force evaluations = 141 2817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66196 | 0.66196 | 0.66196 | 0.0 | 78.16 Neigh | 0.074102 | 0.074102 | 0.074102 | 0.0 | 8.75 Comm | 0.031069 | 0.031069 | 0.031069 | 0.0 | 3.67 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.13 Other | | 0.07867 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 238 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 : 339107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339107 -527.75061 -527.75061 -14133543 -7151774.7 -3925126.6 -31323727 -527.75061 0 339200 -529.05398 -529.05398 -79760.241 -126353.25 64635.214 -177562.69 -529.05398 0 339300 -529.0698 -529.0698 -68025.104 -7150.0863 -48147.486 -148777.74 -529.0698 0 339400 -530.04623 -530.04623 -308095.01 -148643.46 -95822.553 -679819.02 -530.04623 0 339500 -530.04686 -530.04686 -3155.7819 -948.72542 -2958.3281 -5560.2922 -530.04686 0 339600 -530.04686 -530.04686 -2049.1917 -1613.678 -1388.518 -3145.3792 -530.04686 0 339654 -530.04686 -530.04686 -2335.8129 -1729.6126 -1496.8019 -3781.0243 -530.04686 0 Loop time of 3.03484 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.750610368 -530.046862434 -530.046862434 Force two-norm initial, final = 26950.7 4.08387 Force max component initial, final = 24744.4 2.98682 Final line search alpha, max atom move = 2.04342e-07 6.10332e-07 Iterations, force evaluations = 547 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3653 | 2.3653 | 2.3653 | 0.0 | 77.94 Neigh | 0.27028 | 0.27028 | 0.27028 | 0.0 | 8.91 Comm | 0.11149 | 0.11149 | 0.11149 | 0.0 | 3.67 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.00 Modify | 0.0037115 | 0.0037115 | 0.0037115 | 0.0 | 0.12 Other | | 0.284 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 865 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339654 -527.97691 -527.97691 -74526.101 -46966.733 -11243.779 -165367.79 -527.97691 0 339700 -527.97927 -527.97927 -89815.52 -84500.445 14850.839 -199796.95 -527.97927 0 339800 -527.98628 -527.98628 -272809.6 -212103.33 -703.48549 -605621.98 -527.98628 0 339900 -527.99066 -527.99066 -59506.273 -1914.5927 -45440.266 -131163.96 -527.99066 0 339957 -527.99132 -527.99132 -84069.09 -32008.583 -34340.505 -185858.18 -527.99132 0 Loop time of 1.5516 on 1 procs for 303 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.97691201 -527.991316859 -527.991316859 Force two-norm initial, final = 144.116 160.639 Force max component initial, final = 130.648 146.836 Final line search alpha, max atom move = 3.32536e-08 4.88281e-06 Iterations, force evaluations = 303 5141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2162 | 1.2162 | 1.2162 | 0.0 | 78.39 Neigh | 0.13135 | 0.13135 | 0.13135 | 0.0 | 8.47 Comm | 0.05651 | 0.05651 | 0.05651 | 0.0 | 3.64 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.0019906 | 0.0019906 | 0.0019906 | 0.0 | 0.13 Other | | 0.1455 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 419 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 : 339957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339957 -528.00775 -528.00775 -21720.753 7724.0858 -26202.955 -46683.39 -528.00775 0 340000 -528.00776 -528.00776 -13734.356 -6351.3638 -5394.7308 -29456.973 -528.00776 0 340100 -528.0078 -528.0078 -23084.526 -5290.5011 -13538.522 -50424.555 -528.0078 0 340200 -528.00781 -528.00781 -6817.0308 -3301.0456 -2940.2801 -14209.767 -528.00781 0 340300 -528.00781 -528.00781 4506.7074 1585.5678 1097.4664 10837.088 -528.00781 0 340400 -528.00781 -528.00781 -12032.471 -5807.9503 -4544.9161 -25744.546 -528.00781 0 340449 -528.00782 -528.00782 -6936.5302 -3502.3471 -2832.2948 -14474.949 -528.00782 0 Loop time of 2.96457 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 = max force evaluations Energy initial, next-to-last, final = -528.007752128 -528.007816041 -528.007816041 Force two-norm initial, final = 45.9791 12.2441 Force max component initial, final = 36.8811 11.4354 Final line search alpha, max atom move = 1.06748e-07 1.2207e-06 Iterations, force evaluations = 492 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3364 | 2.3364 | 2.3364 | 0.0 | 78.81 Neigh | 0.23285 | 0.23285 | 0.23285 | 0.0 | 7.85 Comm | 0.10826 | 0.10826 | 0.10826 | 0.0 | 3.65 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.0038011 | 0.0038011 | 0.0038011 | 0.0 | 0.13 Other | | 0.2832 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 753 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340449 -524.36943 -524.36943 17001307 9304431.5 4433225.6 37266265 -524.36943 0 340500 -530.98182 -530.98182 -50354.647 -80004.8 41063.12 -112122.26 -530.98182 0 340525 -530.98226 -530.98226 -27310.132 -1791.4521 -20886.152 -59252.793 -530.98226 0 Loop time of 0.372309 on 1 procs for 76 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 = -524.369432698 -530.98225624 -530.98225624 Force two-norm initial, final = 31831.2 53.9935 Force max component initial, final = 29440.9 46.8131 Final line search alpha, max atom move = 5.21521e-08 2.44141e-06 Iterations, force evaluations = 76 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29102 | 0.29102 | 0.29102 | 0.0 | 78.17 Neigh | 0.031171 | 0.031171 | 0.031171 | 0.0 | 8.37 Comm | 0.013702 | 0.013702 | 0.013702 | 0.0 | 3.68 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.12 Other | | 0.03593 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 99 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 : 340525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340525 -527.62368 -527.62368 2167282.3 1075183.6 588132.9 4838530.5 -527.62368 0 340600 -530.07483 -530.07483 -1480124.1 -681969.95 -484880.18 -3273522.1 -530.07483 0 340700 -530.21803 -530.21803 3104833.7 1627150.1 820924.5 6866426.4 -530.21803 0 340800 -530.2344 -530.2344 -62524.771 -74736.5 25234.534 -138072.35 -530.2344 0 340900 -530.23509 -530.23509 -36407.96 -12158.068 -17971.956 -79093.855 -530.23509 0 341000 -530.23511 -530.23511 -2699.8161 -1816.0915 -1534.8537 -4748.5032 -530.23511 0 341034 -530.23511 -530.23511 -2719.5565 -1816.562 -1539.7301 -4802.3775 -530.23511 0 Loop time of 2.87723 on 1 procs for 509 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 = -527.623679947 -530.235112988 -530.235112988 Force two-norm initial, final = 4566.21 4.53029 Force max component initial, final = 3823.13 3.79456 Final line search alpha, max atom move = 1.60849e-07 6.10351e-07 Iterations, force evaluations = 509 9015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2401 | 2.2401 | 2.2401 | 0.0 | 77.85 Neigh | 0.2509 | 0.2509 | 0.2509 | 0.0 | 8.72 Comm | 0.10616 | 0.10616 | 0.10616 | 0.0 | 3.69 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.0036747 | 0.0036747 | 0.0036747 | 0.0 | 0.13 Other | | 0.2764 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 779 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 : 341034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341034 -527.9431 -527.9431 -4462.679 -2266.2505 -1847.1518 -9274.6346 -527.9431 0 341100 -527.94313 -527.94313 1034.5048 -1946.8188 2198.2157 2852.1175 -527.94313 0 341200 -527.94314 -527.94314 3806.3421 -2541.5342 5053.4247 8907.1358 -527.94314 0 341300 -527.94325 -527.94325 -6549.657 -3145.2241 -2506.2135 -13997.533 -527.94325 0 341400 -527.94327 -527.94327 4949.3974 824.4307 2625.2915 11398.47 -527.94327 0 341500 -527.94327 -527.94327 -6783.4984 -3243.5953 -2580.2 -14526.7 -527.94327 0 341521 -527.94327 -527.94327 -6772.8764 -3229.8014 -2583.6323 -14505.196 -527.94327 0 Loop time of 2.95925 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 = max force evaluations Energy initial, next-to-last, final = -527.943097494 -527.943269206 -527.943269803 Force two-norm initial, final = 7.83526 12.1262 Force max component initial, final = 7.32884 11.4616 Final line search alpha, max atom move = 2.66729e-08 3.05713e-07 Iterations, force evaluations = 487 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3533 | 2.3533 | 2.3533 | 0.0 | 79.52 Neigh | 0.20731 | 0.20731 | 0.20731 | 0.0 | 7.01 Comm | 0.10752 | 0.10752 | 0.10752 | 0.0 | 3.63 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.0037084 | 0.0037084 | 0.0037084 | 0.0 | 0.13 Other | | 0.2873 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 635 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 : 341521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341521 -527.87309 -527.87309 -6524.8581 -3006.607 -2585.0992 -13982.868 -527.87309 0 341600 -527.87309 -527.87309 -1010.1093 -634.99229 -607.3177 -1788.0178 -527.87309 0 341618 -527.87309 -527.87309 -1272.4982 -770.60506 -678.1731 -2368.7163 -527.87309 0 Loop time of 0.624351 on 1 procs for 97 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.873093666 -527.873094387 -527.873094387 Force two-norm initial, final = 11.6802 2.3874 Force max component initial, final = 11.0488 1.87169 Final line search alpha, max atom move = 3.25705e-07 6.09617e-07 Iterations, force evaluations = 97 2097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48368 | 0.48368 | 0.48368 | 0.0 | 77.47 Neigh | 0.057457 | 0.057457 | 0.057457 | 0.0 | 9.20 Comm | 0.02336 | 0.02336 | 0.02336 | 0.0 | 3.74 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.13 Other | | 0.05904 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 184 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 : 341618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341618 -527.77757 -527.77757 -1010.2024 -673.94512 -684.15115 -1672.511 -527.77757 0 341700 -527.77757 -527.77757 -1334.1374 -874.1522 -736.98078 -2391.2792 -527.77757 0 341798 -527.77757 -527.77757 -979.55918 -702.21238 -627.63045 -1608.8347 -527.77757 0 Loop time of 1.17647 on 1 procs for 180 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.777570846 -527.777572705 -527.777572705 Force two-norm initial, final = 1.84344 2.28365 Force max component initial, final = 1.32157 1.27125 Final line search alpha, max atom move = 4.80107e-07 6.10336e-07 Iterations, force evaluations = 180 3836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93023 | 0.93023 | 0.93023 | 0.0 | 79.07 Neigh | 0.086583 | 0.086583 | 0.086583 | 0.0 | 7.36 Comm | 0.043169 | 0.043169 | 0.043169 | 0.0 | 3.67 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.0015402 | 0.0015402 | 0.0015402 | 0.0 | 0.13 Other | | 0.1149 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 277 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 : 341798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341798 -527.6597 -527.6597 -660.25771 -649.32486 -592.52164 -738.92662 -527.6597 0 341800 -527.6597 -527.6597 -6437.7453 -3218.8565 -2577.7948 -13516.585 -527.6597 0 341865 -527.6597 -527.6597 -1593.0828 -1063.0703 -911.64689 -2804.5313 -527.6597 0 Loop time of 0.39687 on 1 procs for 67 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.659697759 -527.659698549 -527.659698549 Force two-norm initial, final = 1.87055 2.88532 Force max component initial, final = 0.818024 2.21605 Final line search alpha, max atom move = 2.75408e-07 6.10317e-07 Iterations, force evaluations = 67 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31127 | 0.31127 | 0.31127 | 0.0 | 78.43 Neigh | 0.032951 | 0.032951 | 0.032951 | 0.0 | 8.30 Comm | 0.01469 | 0.01469 | 0.01469 | 0.0 | 3.70 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.12 Other | | 0.03747 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 110 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 : 341865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341865 -527.52435 -527.52435 -1261.6127 -1102.8319 -875.75852 -1806.2476 -527.52435 0 341900 -527.52435 -527.52435 -1874.7425 -1310.7519 -1149.1502 -3164.3256 -527.52435 0 342000 -527.52435 -527.52435 -1942.4766 -1336.9105 -1172.8469 -3317.6725 -527.52435 0 342069 -527.52436 -527.52436 -1805.7028 -1268.7356 -1111.7993 -3036.5736 -527.52436 0 Loop time of 1.28552 on 1 procs for 204 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.524351888 -527.524360315 -527.524360315 Force two-norm initial, final = 2.30442 3.09768 Force max component initial, final = 1.42724 2.39938 Final line search alpha, max atom move = 2.54378e-07 6.10351e-07 Iterations, force evaluations = 204 4277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0152 | 1.0152 | 1.0152 | 0.0 | 78.97 Neigh | 0.09783 | 0.09783 | 0.09783 | 0.0 | 7.61 Comm | 0.047002 | 0.047002 | 0.047002 | 0.0 | 3.66 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.0016716 | 0.0016716 | 0.0016716 | 0.0 | 0.13 Other | | 0.1238 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 318 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 : 342069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342069 -527.37522 -527.37522 -1545.2528 -1527.1713 -1142.1349 -1966.4522 -527.37522 0 342100 -527.37522 -527.37522 -1831.988 -1511.878 -1380.9611 -2603.125 -527.37522 0 Loop time of 0.207252 on 1 procs for 31 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.375219074 -527.375219521 -527.375219521 Force two-norm initial, final = 2.62435 3.21233 Force max component initial, final = 1.55382 2.05689 Final line search alpha, max atom move = 2.96734e-07 6.10349e-07 Iterations, force evaluations = 31 667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16281 | 0.16281 | 0.16281 | 0.0 | 78.55 Neigh | 0.016549 | 0.016549 | 0.016549 | 0.0 | 7.99 Comm | 0.0075314 | 0.0075314 | 0.0075314 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.14 Other | | 0.02007 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 51 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 : 342100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342100 -527.21561 -527.21561 -1602.6551 -1908.3668 -1445.2269 -1454.3715 -527.21561 0 342200 -527.21562 -527.21562 -3876.6475 -2257.7614 -2876.5718 -6495.6094 -527.21562 0 342300 -527.21562 -527.21562 -2113.9007 -1938.5343 -1789.7579 -2613.4099 -527.21562 0 342323 -527.21562 -527.21562 -10762.898 -5786.1299 -4761.0044 -21741.559 -527.21562 0 Loop time of 1.51438 on 1 procs for 223 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -527.215607715 -527.215622632 -527.215622632 Force two-norm initial, final = 2.97287 18.8124 Force max component initial, final = 1.50792 17.1792 Final line search alpha, max atom move = 7.37503e-09 1.26697e-07 Iterations, force evaluations = 223 4598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2094 | 1.2094 | 1.2094 | 0.0 | 79.86 Neigh | 0.092383 | 0.092383 | 0.092383 | 0.0 | 6.10 Comm | 0.056599 | 0.056599 | 0.056599 | 0.0 | 3.74 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.002106 | 0.002106 | 0.002106 | 0.0 | 0.14 Other | | 0.1538 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 252 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 : 342323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342323 -526.78487 -526.78487 -564201.42 -63016.405 -369134.71 -1260453.1 -526.78487 0 342400 -527.11061 -527.11061 -204209.81 -79193.676 -73311.985 -460123.77 -527.11061 0 342492 -527.11061 -527.11061 -203112.99 -78711.163 -72930.07 -457697.75 -527.11061 0 Loop time of 1.09061 on 1 procs for 169 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 = -526.784871955 -527.110613958 -527.110613958 Force two-norm initial, final = 1090.34 445.478 Force max component initial, final = 995.954 361.652 Final line search alpha, max atom move = 2.70028e-08 9.76562e-06 Iterations, force evaluations = 169 3049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83954 | 0.83954 | 0.83954 | 0.0 | 76.98 Neigh | 0.10988 | 0.10988 | 0.10988 | 0.0 | 10.08 Comm | 0.039365 | 0.039365 | 0.039365 | 0.0 | 3.61 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.0012753 | 0.0012753 | 0.0012753 | 0.0 | 0.12 Other | | 0.1005 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 318 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 : 342492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342492 -526.5511 -526.5511 -15375650 -1641461.5 -10514516 -33970973 -526.5511 0 342500 -527.9355 -527.9355 1186489.5 -1118286.8 2045405.1 2632350.3 -527.9355 0 342600 -528.13578 -528.13578 -89764.241 -138840.52 64574.574 -195026.77 -528.13578 0 342700 -528.13876 -528.13876 -183782.49 -79077.88 -68695.918 -403573.67 -528.13876 0 342800 -528.1415 -528.1415 -26997.988 1848.6011 -26140.559 -56702.005 -528.1415 0 342900 -528.14153 -528.14153 -6095.2347 -1357.6969 -6270.5424 -10657.465 -528.14153 0 342963 -528.1417 -528.1417 -7520.6171 -9652.7169 1100.3745 -14009.509 -528.1417 0 Loop time of 2.90412 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 = -526.551099494 -528.141704399 -528.141704399 Force two-norm initial, final = 29681.3 16.5696 Force max component initial, final = 26841.1 11.0684 Final line search alpha, max atom move = 1.10287e-07 1.2207e-06 Iterations, force evaluations = 471 8605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2771 | 2.2771 | 2.2771 | 0.0 | 78.41 Neigh | 0.22282 | 0.22282 | 0.22282 | 0.0 | 7.67 Comm | 0.10652 | 0.10652 | 0.10652 | 0.0 | 3.67 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.0037427 | 0.0037427 | 0.0037427 | 0.0 | 0.13 Other | | 0.2938 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 616 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342963 -526.84991 -526.84991 -18446.632 -11007.401 -6584.2242 -37748.271 -526.84991 0 343000 -526.84992 -526.84992 -24590.77 -35092.217 13077.886 -51757.981 -526.84992 0 343100 -526.84996 -526.84996 -7176.3783 -2754.4568 -6015.1404 -12759.538 -526.84996 0 343200 -526.85001 -526.85001 1119.3063 -3729.3128 1665.335 5421.8968 -526.85001 0 343203 -526.85001 -526.85001 8210.5772 4499.8535 -1083.5679 21215.446 -526.85001 0 Loop time of 1.42454 on 1 procs for 240 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 = -526.849905672 -526.850013437 -526.850013437 Force two-norm initial, final = 32.1845 17.4771 Force max component initial, final = 29.8244 16.7614 Final line search alpha, max atom move = 1.02323e-08 1.71507e-07 Iterations, force evaluations = 240 4526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1371 | 1.1371 | 1.1371 | 0.0 | 79.82 Neigh | 0.091928 | 0.091928 | 0.091928 | 0.0 | 6.45 Comm | 0.051491 | 0.051491 | 0.051491 | 0.0 | 3.61 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.0019228 | 0.0019228 | 0.0019228 | 0.0 | 0.13 Other | | 0.142 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 270 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 : 343203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343203 -526.70178 -526.70178 8585.716 4311.5639 -1021.2237 22466.808 -526.70178 0 343300 -526.70187 -526.70187 63.958949 -551.36108 -2762.3491 3505.587 -526.70187 0 343400 -526.70188 -526.70188 209.09217 -1793.3315 -1365.4809 3786.0889 -526.70188 0 343500 -526.7019 -526.7019 -6955.1667 -11027.675 2372.4223 -12210.247 -526.7019 0 343600 -526.70203 -526.70203 2695.4903 4880.2967 -6065.9288 9272.1031 -526.70203 0 343700 -526.70207 -526.70207 -2154.0623 -2570.4809 -2282.4751 -1609.231 -526.70207 0 343729 -526.70207 -526.70207 1541.4646 -838.1319 -1101.3772 6563.9028 -526.70207 0 Loop time of 2.99962 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.701777124 -526.702070947 -526.702071006 Force two-norm initial, final = 18.4369 5.76392 Force max component initial, final = 17.7502 5.18543 Final line search alpha, max atom move = 2.94752e-06 1.52842e-05 Iterations, force evaluations = 526 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4135 | 2.4135 | 2.4135 | 0.0 | 80.46 Neigh | 0.1701 | 0.1701 | 0.1701 | 0.0 | 5.67 Comm | 0.10918 | 0.10918 | 0.10918 | 0.0 | 3.64 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.0039344 | 0.0039344 | 0.0039344 | 0.0 | 0.13 Other | | 0.3029 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 507 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 : 343729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343729 -517.20387 -517.20387 30013588 13522170 58800322 17718272 -517.20387 0 343768 -524.13125 -524.13125 -556746.14 -726819.5 1549288.9 -2492707.8 -524.13125 0 Loop time of 0.159148 on 1 procs for 39 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.203865292 -524.131250057 -524.131250057 Force two-norm initial, final = 50104.5 2568.68 Force max component initial, final = 46452.7 1970.02 Final line search alpha, max atom move = 9.91425e-09 1.95312e-05 Iterations, force evaluations = 39 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12417 | 0.12417 | 0.12417 | 0.0 | 78.02 Neigh | 0.013826 | 0.013826 | 0.013826 | 0.0 | 8.69 Comm | 0.0058856 | 0.0058856 | 0.0058856 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.12 Other | | 0.01507 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 44 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343768 -526.47663 -526.47663 -1339829.1 -1079057.2 17039.194 -2957469.4 -526.47663 0 343800 -526.48264 -526.48264 2732.5042 -4132.9113 1616.1581 10714.266 -526.48264 0 343900 -526.48308 -526.48308 -6156.2796 -4393.107 -4578.7994 -9496.9325 -526.48308 0 343922 -526.48308 -526.48308 -5821.4295 -4243.896 -4464.0597 -8756.3328 -526.48308 0 Loop time of 0.823282 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 = -526.476627158 -526.483083804 -526.483083804 Force two-norm initial, final = 2556.76 9.6047 Force max component initial, final = 2337.18 6.91909 Final line search alpha, max atom move = 1.76425e-07 1.2207e-06 Iterations, force evaluations = 154 2851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65676 | 0.65676 | 0.65676 | 0.0 | 79.77 Neigh | 0.056766 | 0.056766 | 0.056766 | 0.0 | 6.90 Comm | 0.029726 | 0.029726 | 0.029726 | 0.0 | 3.61 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.13 Other | | 0.07893 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 182 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 : 343922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343922 -526.42637 -526.42637 -5487.7504 -4019.9478 -4322.1546 -8121.1488 -526.42637 0 344000 -526.42644 -526.42644 -7752.5695 -11059.422 1017.647 -13215.934 -526.42644 0 344100 -526.42646 -526.42646 -5884.674 -1593.3444 -7146.7967 -8913.8808 -526.42646 0 344200 -526.42649 -526.42649 -2470.4506 -3035.1853 -2931.1893 -1444.977 -526.42649 0 344300 -526.42654 -526.42654 -759.61708 -2276.4986 -2305.8492 2303.4965 -526.42654 0 344400 -526.42662 -526.42662 -7939.2203 -5441.4845 -4749.641 -13626.535 -526.42662 0 344428 -526.42662 -526.42662 -19687.216 -10667.528 -8785.2973 -39608.822 -526.42662 0 Loop time of 2.86265 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.426369246 -526.426619607 -526.42661963 Force two-norm initial, final = 9.20125 34.1876 Force max component initial, final = 6.41732 31.2971 Final line search alpha, max atom move = 2.25267e-08 7.0502e-07 Iterations, force evaluations = 506 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3075 | 2.3075 | 2.3075 | 0.0 | 80.61 Neigh | 0.17021 | 0.17021 | 0.17021 | 0.0 | 5.95 Comm | 0.10268 | 0.10268 | 0.10268 | 0.0 | 3.59 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.0037708 | 0.0037708 | 0.0037708 | 0.0 | 0.13 Other | | 0.2784 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 545 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 : 344428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344428 -526.40602 -526.40602 -19594.876 -10660.897 -8728.8872 -39394.842 -526.40602 0 344500 -526.40603 -526.40603 -1886.144 -2751.0266 -2666.0773 -241.32819 -526.40603 0 344600 -526.40605 -526.40605 -13145.187 -7751.2072 -6529.7829 -25154.572 -526.40605 0 344700 -526.40608 -526.40608 -2324.4392 -2930.0982 -2799.4933 -1243.726 -526.40608 0 344800 -526.4061 -526.4061 -3255.6945 -3336.4292 -3111.7923 -3318.8618 -526.4061 0 344900 -526.40615 -526.40615 -13605.298 -7925.0435 -6654.396 -26236.455 -526.40615 0 344906 -526.40615 -526.40615 -20001.094 -10769.285 -8852.7592 -40381.238 -526.40615 0 Loop time of 2.91576 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 = max force evaluations Energy initial, next-to-last, final = -526.406015996 -526.406150526 -526.406150558 Force two-norm initial, final = 34.0283 34.8644 Force max component initial, final = 31.1284 31.9069 Final line search alpha, max atom move = 2.07857e-08 6.63209e-07 Iterations, force evaluations = 478 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3443 | 2.3443 | 2.3443 | 0.0 | 80.40 Neigh | 0.17834 | 0.17834 | 0.17834 | 0.0 | 6.12 Comm | 0.10514 | 0.10514 | 0.10514 | 0.0 | 3.61 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.0037918 | 0.0037918 | 0.0037918 | 0.0 | 0.13 Other | | 0.2841 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 562 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 : 344906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344906 -526.42055 -526.42055 -20069.199 -10742.149 -8920.9292 -40544.518 -526.42055 0 345000 -526.42057 -526.42057 -7278.6555 -5098.7858 -4466.6702 -12270.51 -526.42057 0 345100 -526.42059 -526.42059 -7737.6554 -5298.5829 -4619.4052 -13294.978 -526.42059 0 345200 -526.4206 -526.4206 -16267.35 -9088.4107 -7547.9415 -32165.698 -526.4206 0 345300 -526.42061 -526.42061 6079.1288 853.10902 138.32171 17245.956 -526.42061 0 345369 -526.42062 -526.42062 -9614.2971 -6123.5827 -5254.3566 -17464.952 -526.42062 0 Loop time of 2.96573 on 1 procs for 463 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.42055458 -526.420616674 -526.420616851 Force two-norm initial, final = 34.9844 16.4699 Force max component initial, final = 32.0361 13.7997 Final line search alpha, max atom move = 5.48413e-08 7.56793e-07 Iterations, force evaluations = 463 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4253 | 2.4253 | 2.4253 | 0.0 | 81.78 Neigh | 0.14384 | 0.14384 | 0.14384 | 0.0 | 4.85 Comm | 0.10322 | 0.10322 | 0.10322 | 0.0 | 3.48 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.0039642 | 0.0039642 | 0.0039642 | 0.0 | 0.13 Other | | 0.2893 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 440 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 : 345369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345369 -526.47097 -526.47097 -9914.4262 -6281.1833 -5420.1492 -18041.946 -526.47097 0 345400 -526.47098 -526.47098 -7855.2729 -5382.0382 -4693.5597 -13490.221 -526.47098 0 345500 -526.471 -526.471 -19995.981 -10775.254 -8861.034 -40351.655 -526.471 0 345600 -526.47102 -526.47102 -580.7489 -2132.5053 -2178.5377 2568.7963 -526.47102 0 345700 -526.47128 -526.47128 -8048.9074 -5362.2487 -4648.3392 -14136.134 -526.47128 0 345800 -526.4713 -526.4713 682.11042 -1474.3767 -1641.6934 5162.4014 -526.4713 0 345850 -526.47131 -526.47131 -6644.0204 -4730.167 -4156.8951 -11044.999 -526.47131 0 Loop time of 3.01426 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 = max force evaluations Energy initial, next-to-last, final = -526.470973674 -526.471305252 -526.471305252 Force two-norm initial, final = 16.8947 12.8945 Force max component initial, final = 14.2557 8.72642 Final line search alpha, max atom move = 1.39633e-07 1.2185e-06 Iterations, force evaluations = 481 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4307 | 2.4307 | 2.4307 | 0.0 | 80.64 Neigh | 0.18466 | 0.18466 | 0.18466 | 0.0 | 6.13 Comm | 0.10734 | 0.10734 | 0.10734 | 0.0 | 3.56 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.0038073 | 0.0038073 | 0.0038073 | 0.0 | 0.13 Other | | 0.2877 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 563 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 : 345850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345850 -526.55916 -526.55916 -7081.4867 -4953.3519 -4337.4209 -11953.687 -526.55916 0 345900 -526.55917 -526.55917 -15759.036 -8808.9134 -7318.2251 -31149.97 -526.55917 0 346000 -526.55919 -526.55919 -28214.887 -14325.199 -11600.747 -58718.715 -526.55919 0 346100 -526.55921 -526.55921 1106.628 -1292.3121 -1503.814 6116.0102 -526.55921 0 346200 -526.55923 -526.55923 -1456.2897 -2425.8721 -2375.7392 432.7421 -526.55923 0 346300 -526.55925 -526.55925 -36858.094 -18166.623 -14526.689 -77880.969 -526.55925 0 346333 -526.55926 -526.55926 -6733.8276 -4760.0566 -4178.9688 -11262.457 -526.55926 0 Loop time of 2.99564 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 = max force evaluations Energy initial, next-to-last, final = -526.559157255 -526.559258012 -526.559258013 Force two-norm initial, final = 13.4248 12.8924 Force max component initial, final = 9.44451 8.89815 Final line search alpha, max atom move = 1.35365e-07 1.2045e-06 Iterations, force evaluations = 483 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4119 | 2.4119 | 2.4119 | 0.0 | 80.51 Neigh | 0.18756 | 0.18756 | 0.18756 | 0.0 | 6.26 Comm | 0.10592 | 0.10592 | 0.10592 | 0.0 | 3.54 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.0038695 | 0.0038695 | 0.0038695 | 0.0 | 0.13 Other | | 0.2863 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 579 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 : 346333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346333 -526.68053 -526.68053 -7154.5194 -4773.0781 -4328.7893 -12361.691 -526.68053 0 346400 -526.68054 -526.68054 -23460.139 -12110.854 -9838.8227 -48430.74 -526.68054 0 346500 -526.68058 -526.68058 -24490.96 -24020.856 1621.8821 -51073.907 -526.68058 0 346600 -526.6806 -526.6806 -2505.8162 -4084.968 -1260.3837 -2172.0969 -526.6806 0 346626 -526.68064 -526.68064 -25870.602 -10037.657 -13694.889 -53879.259 -526.68064 0 Loop time of 1.62056 on 1 procs for 293 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.680527607 -526.680637783 -526.680637783 Force two-norm initial, final = 13.482 45.6332 Force max component initial, final = 9.76668 42.5673 Final line search alpha, max atom move = 5.7354e-08 2.44141e-06 Iterations, force evaluations = 293 5579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3101 | 1.3101 | 1.3101 | 0.0 | 80.84 Neigh | 0.094755 | 0.094755 | 0.094755 | 0.0 | 5.85 Comm | 0.057578 | 0.057578 | 0.057578 | 0.0 | 3.55 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.0020916 | 0.0020916 | 0.0020916 | 0.0 | 0.13 Other | | 0.156 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 295 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 : 346626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346626 -526.63878 -526.63878 1803006.5 1375798.8 -6582.0068 4039802.8 -526.63878 0 346700 -527.87601 -527.87601 -8442.8651 -2701.7513 -6811.3345 -15815.509 -527.87601 0 346800 -527.87603 -527.87603 -45093.007 -21788.879 -16676.39 -96813.751 -527.87603 0 346900 -527.87649 -527.87649 -7958.8534 -8656.2744 -335.70604 -14884.58 -527.87649 0 347000 -527.87665 -527.87665 -8032.7675 -3795.0507 -5375.3354 -14927.917 -527.87665 0 347100 -527.87667 -527.87667 -7684.5589 -12822.376 4320.1711 -14551.472 -527.87667 0 347148 -527.87667 -527.87667 -9089.38 -7789.7625 -2069.3576 -17409.02 -527.87667 0 Loop time of 2.96755 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 = max force evaluations Energy initial, next-to-last, final = -526.63878014 -527.876674135 -527.876674135 Force two-norm initial, final = 3546.41 15.5122 Force max component initial, final = 3191.67 13.753 Final line search alpha, max atom move = 8.87589e-08 1.2207e-06 Iterations, force evaluations = 522 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3821 | 2.3821 | 2.3821 | 0.0 | 80.27 Neigh | 0.19754 | 0.19754 | 0.19754 | 0.0 | 6.66 Comm | 0.10486 | 0.10486 | 0.10486 | 0.0 | 3.53 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.00 Modify | 0.0038393 | 0.0038393 | 0.0038393 | 0.0 | 0.13 Other | | 0.2791 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 620 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 : 347148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347148 -526.99091 -526.99091 -716.31422 -786.81742 -1970.5668 608.44157 -526.99091 0 347200 -526.99092 -526.99092 -2376.5367 -2401.6588 -1669.671 -3058.2802 -526.99092 0 347300 -526.99103 -526.99103 157.36582 -2387.8077 512.58163 2347.3235 -526.99103 0 347382 -526.99105 -526.99105 -8337.6322 -5214.3154 -3342.5231 -16456.058 -526.99105 0 Loop time of 1.3713 on 1 procs for 234 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 = -526.990910626 -526.991048181 -526.991048181 Force two-norm initial, final = 2.30651 14.2826 Force max component initial, final = 1.55682 13.0001 Final line search alpha, max atom move = 5.546e-09 7.20983e-08 Iterations, force evaluations = 234 4504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.116 | 1.116 | 1.116 | 0.0 | 81.39 Neigh | 0.071855 | 0.071855 | 0.071855 | 0.0 | 5.24 Comm | 0.047921 | 0.047921 | 0.047921 | 0.0 | 3.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.0017211 | 0.0017211 | 0.0017211 | 0.0 | 0.13 Other | | 0.1337 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 217 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 : 347382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347382 -527.16198 -527.16198 -8653.8869 -4770.4389 -3398.7556 -17792.466 -527.16198 0 347400 -527.16198 -527.16198 4515.3689 3453.3935 -1333.1339 11425.847 -527.16198 0 347415 -527.16198 -527.16198 -1960.6098 -1402.3154 -1498.3077 -2981.2063 -527.16198 0 Loop time of 0.245495 on 1 procs for 33 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 = -527.161982511 -527.161983417 -527.161983417 Force two-norm initial, final = 15.1347 3.12148 Force max component initial, final = 14.056 2.35514 Final line search alpha, max atom move = 2.59156e-07 6.10348e-07 Iterations, force evaluations = 33 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1932 | 0.1932 | 0.1932 | 0.0 | 78.70 Neigh | 0.018414 | 0.018414 | 0.018414 | 0.0 | 7.50 Comm | 0.0087616 | 0.0087616 | 0.0087616 | 0.0 | 3.57 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.12 Other | | 0.02479 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 50 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 : 347415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347415 -527.33299 -527.33299 -2362.5503 -1003.0298 -1554.9185 -4529.7025 -527.33299 0 347500 -527.333 -527.333 -1908.5967 -1183.6278 -1013.1679 -3528.9944 -527.333 0 347600 -527.333 -527.333 -549.54042 -578.96697 -545.30352 -524.35077 -527.333 0 347635 -527.333 -527.333 -1743.2862 -1109.4658 -955.35214 -3165.0406 -527.333 0 Loop time of 1.40759 on 1 procs for 220 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.332994856 -527.332998353 -527.332998353 Force two-norm initial, final = 3.98463 3.09759 Force max component initial, final = 3.57845 2.50036 Final line search alpha, max atom move = 2.44105e-07 6.1035e-07 Iterations, force evaluations = 220 4689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1196 | 1.1196 | 1.1196 | 0.0 | 79.54 Neigh | 0.10525 | 0.10525 | 0.10525 | 0.0 | 7.48 Comm | 0.049881 | 0.049881 | 0.049881 | 0.0 | 3.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.0018096 | 0.0018096 | 0.0018096 | 0.0 | 0.13 Other | | 0.131 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 330 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 : 347635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347635 -527.49708 -527.49708 -2295.1935 -857.57887 -1016.1795 -5011.822 -527.49708 0 347667 -527.49708 -527.49708 -1582.9587 -736.76474 -576.89168 -3435.2197 -527.49708 0 Loop time of 0.210176 on 1 procs for 32 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.497083136 -527.497083178 -527.497083178 Force two-norm initial, final = 4.30497 2.8859 Force max component initial, final = 3.95931 2.7138 Final line search alpha, max atom move = 2.249e-07 6.10333e-07 Iterations, force evaluations = 32 693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16395 | 0.16395 | 0.16395 | 0.0 | 78.01 Neigh | 0.019413 | 0.019413 | 0.019413 | 0.0 | 9.24 Comm | 0.007509 | 0.007509 | 0.007509 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.13 Other | | 0.01904 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 62 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 : 347667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347667 -528.41847 -528.41847 -2437654.2 -3645861.6 -2215304.4 -1451796.6 -528.41847 0 347700 -528.5244 -528.5244 -65545.388 7659.7405 -28044.973 -176250.93 -528.5244 0 347800 -528.52471 -528.52471 -26728.926 -8596.978 -7723.8033 -63865.995 -528.52471 0 347807 -528.52471 -528.52471 -22057.927 -6402.8497 -6047.6783 -53723.253 -528.52471 0 Loop time of 0.759542 on 1 procs for 140 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.418472911 -528.524707243 -528.524707243 Force two-norm initial, final = 3639.83 45.0881 Force max component initial, final = 2880.21 42.4376 Final line search alpha, max atom move = 5.75293e-08 2.44141e-06 Iterations, force evaluations = 140 2557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60825 | 0.60825 | 0.60825 | 0.0 | 80.08 Neigh | 0.053284 | 0.053284 | 0.053284 | 0.0 | 7.02 Comm | 0.026695 | 0.026695 | 0.026695 | 0.0 | 3.51 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.13 Other | | 0.07032 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 168 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347807 -527.78232 -527.78232 -25374.393 -10623.171 -8538.6847 -56961.323 -527.78232 0 347900 -527.78233 -527.78233 -6054.8058 -2379.979 -1510.3871 -14274.051 -527.78233 0 348000 -527.78235 -527.78235 -8553.2009 -4082.6845 -1777.6962 -19799.222 -527.78235 0 348043 -527.78235 -527.78235 -4621.2481 448.84882 -3272.2381 -11040.355 -527.78235 0 Loop time of 1.42797 on 1 procs for 236 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.782322547 -527.782346481 -527.782346481 Force two-norm initial, final = 47.2773 9.38668 Force max component initial, final = 44.996 8.72129 Final line search alpha, max atom move = 1.39964e-07 1.22066e-06 Iterations, force evaluations = 236 4694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1416 | 1.1416 | 1.1416 | 0.0 | 79.94 Neigh | 0.1007 | 0.1007 | 0.1007 | 0.0 | 7.05 Comm | 0.050387 | 0.050387 | 0.050387 | 0.0 | 3.53 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.001771 | 0.001771 | 0.001771 | 0.0 | 0.12 Other | | 0.1335 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 313 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 : 348043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348043 -522.07164 -522.07164 -18332540 -14458683 -75148.167 -40463788 -522.07164 0 348100 -525.75915 -525.75915 -228672.7 8652.0456 -190274.93 -504395.21 -525.75915 0 348200 -525.76468 -525.76468 -2436.9576 -2977.2996 2125.8471 -6459.4202 -525.76468 0 348300 -525.7647 -525.7647 -2592.1368 -2844.9331 1959.8247 -6891.3021 -525.7647 0 348365 -525.7647 -525.7647 -3874.1722 319.93369 -2233.5 -9708.9504 -525.7647 0 Loop time of 1.87235 on 1 procs for 322 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 = -522.071635292 -525.764701563 -525.764701563 Force two-norm initial, final = 36366.2 8.43413 Force max component initial, final = 31964.1 7.66938 Final line search alpha, max atom move = 1.59164e-07 1.22069e-06 Iterations, force evaluations = 322 6068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4628 | 1.4628 | 1.4628 | 0.0 | 78.13 Neigh | 0.16544 | 0.16544 | 0.16544 | 0.0 | 8.84 Comm | 0.06813 | 0.06813 | 0.06813 | 0.0 | 3.64 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.002358 | 0.002358 | 0.002358 | 0.0 | 0.13 Other | | 0.1735 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 509 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 : 348365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348365 -527.98122 -527.98122 -5971.1529 -1273.1099 -2317.0914 -14323.257 -527.98122 0 348400 -527.98169 -527.98169 -44516.4 -134172.36 102487.8 -101864.64 -527.98169 0 348500 -527.98193 -527.98193 -5584.3183 -938.1132 -2867.7063 -12947.135 -527.98193 0 348600 -527.98198 -527.98198 2019.1781 -1567.3755 3910.6211 3714.2887 -527.98198 0 348700 -527.98198 -527.98198 -29756.026 -12379.14 -10402.62 -66486.317 -527.98198 0 348800 -527.98205 -527.98205 -17377.982 -7353.8521 -5684.6807 -39095.414 -527.98205 0 348859 -527.98206 -527.98206 -36.123154 282.65079 339.79855 -730.81881 -527.98206 0 Loop time of 3.15292 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.981221734 -527.982060066 -527.98206007 Force two-norm initial, final = 11.7173 2.22902 Force max component initial, final = 11.3139 0.838555 Final line search alpha, max atom move = 2.51642e-07 2.11016e-07 Iterations, force evaluations = 494 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4889 | 2.4889 | 2.4889 | 0.0 | 78.94 Neigh | 0.24902 | 0.24902 | 0.24902 | 0.0 | 7.90 Comm | 0.11302 | 0.11302 | 0.11302 | 0.0 | 3.58 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.0038972 | 0.0038972 | 0.0038972 | 0.0 | 0.12 Other | | 0.2981 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 768 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 : 348859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348859 -528.04296 -528.04296 -535.21083 -201.74188 316.09525 -1719.9859 -528.04296 0 348900 -528.04304 -528.04304 -78.387313 13.721771 447.31806 -696.20177 -528.04304 0 349000 -528.04305 -528.04305 -5681.1039 -1911.7471 -2039.6055 -13091.959 -528.04305 0 349100 -528.04307 -528.04307 -6637.1933 -2553.3495 -2161.5431 -15196.687 -528.04307 0 349200 -528.04308 -528.04308 -4846.1909 -1895.612 -1404.6752 -11238.285 -528.04308 0 349300 -528.04308 -528.04308 -12118.371 -5127.9807 -3906.1418 -27320.991 -528.04308 0 349320 -528.04308 -528.04308 -12121.253 -5129.3426 -3907.2176 -27327.198 -528.04308 0 Loop time of 3.02473 on 1 procs for 461 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.042964617 -528.043081953 -528.043081949 Force two-norm initial, final = 2.66908 22.568 Force max component initial, final = 1.35873 21.5878 Final line search alpha, max atom move = 3.09071e-08 6.67216e-07 Iterations, force evaluations = 461 10029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4038 | 2.4038 | 2.4038 | 0.0 | 79.47 Neigh | 0.22783 | 0.22783 | 0.22783 | 0.0 | 7.53 Comm | 0.1075 | 0.1075 | 0.1075 | 0.0 | 3.55 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.0037653 | 0.0037653 | 0.0037653 | 0.0 | 0.12 Other | | 0.2817 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 723 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 : 349320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349320 -528.07788 -528.07788 -12456.691 -5591.5083 -3848.7233 -27929.842 -528.07788 0 349400 -528.07788 -528.07788 -4359.8405 -1756.1528 -1303.7624 -10019.606 -528.07788 0 349500 -528.07788 -528.07788 -5969.4228 -2462.7231 -1866.4427 -13579.103 -528.07788 0 349600 -528.07789 -528.07789 -21259.564 -9261.6271 -7122.103 -47394.962 -528.07789 0 349700 -528.07789 -528.07789 -942.50542 -228.07266 -138.91004 -2460.5336 -528.07789 0 349760 -528.07789 -528.07789 -5795.7104 -2386.0474 -1807.1581 -13193.926 -528.07789 0 Loop time of 3.04497 on 1 procs for 440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.077877893 -528.077892788 -528.077892788 Force two-norm initial, final = 23.0944 11.1146 Force max component initial, final = 22.0637 10.4228 Final line search alpha, max atom move = 1.17119e-07 1.2207e-06 Iterations, force evaluations = 440 9964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.404 | 2.404 | 2.404 | 0.0 | 78.95 Neigh | 0.24457 | 0.24457 | 0.24457 | 0.0 | 8.03 Comm | 0.10905 | 0.10905 | 0.10905 | 0.0 | 3.58 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.0037522 | 0.0037522 | 0.0037522 | 0.0 | 0.12 Other | | 0.2835 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 780 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 : 349760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349760 -528.08759 -528.08759 -5953.1544 -2779.4884 -1657.539 -13422.436 -528.08759 0 349800 -528.0876 -528.0876 -6259.0611 -3094.3259 -1585.5591 -14097.298 -528.0876 0 349900 -528.0876 -528.0876 -6110.6656 -2596.4003 -1970.6303 -13764.966 -528.0876 0 350000 -528.0876 -528.0876 -18998.009 -8316.5307 -6407.3447 -42270.151 -528.0876 0 350100 -528.0877 -528.0877 -15044.187 -6564.4458 -5046.0908 -33522.025 -528.0877 0 350155 -528.0877 -528.0877 -5961.9863 -2520.5717 -1929.6329 -13435.754 -528.0877 0 Loop time of 2.73903 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 = -528.087588202 -528.087696802 -528.087696802 Force two-norm initial, final = 11.3337 11.2206 Force max component initial, final = 10.6033 10.6138 Final line search alpha, max atom move = 1.15011e-07 1.2207e-06 Iterations, force evaluations = 395 8602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1523 | 2.1523 | 2.1523 | 0.0 | 78.58 Neigh | 0.22637 | 0.22637 | 0.22637 | 0.0 | 8.26 Comm | 0.098641 | 0.098641 | 0.098641 | 0.0 | 3.60 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.0035763 | 0.0035763 | 0.0035763 | 0.0 | 0.13 Other | | 0.2581 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 686 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 : 350155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350155 -528.07547 -528.07547 -5942.7445 -2803.0978 -1701.2722 -13323.864 -528.07547 0 350200 -528.0755 -528.0755 -3716.6778 -704.03437 -2065.3205 -8380.6786 -528.0755 0 350300 -528.07551 -528.07551 -3313.0535 -1377.8271 -1055.1339 -7506.1994 -528.07551 0 350308 -528.07551 -528.07551 -3287.2091 -1366.3359 -1046.2504 -7449.041 -528.07551 0 Loop time of 1.09763 on 1 procs for 153 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.07547379 -528.075507087 -528.075507087 Force two-norm initial, final = 11.1515 9.21546 Force max component initial, final = 10.5254 5.88448 Final line search alpha, max atom move = 2.07435e-07 1.22065e-06 Iterations, force evaluations = 153 3344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85166 | 0.85166 | 0.85166 | 0.0 | 77.59 Neigh | 0.09977 | 0.09977 | 0.09977 | 0.0 | 9.09 Comm | 0.040451 | 0.040451 | 0.040451 | 0.0 | 3.69 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.0013649 | 0.0013649 | 0.0013649 | 0.0 | 0.12 Other | | 0.1043 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 291 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 : 350308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350308 -528.04696 -528.04696 -3090.2485 -1476.2003 -756.68942 -7037.8557 -528.04696 0 350400 -528.04696 -528.04696 -3348.0865 -1382.5553 -1054.4541 -7607.2503 -528.04696 0 350435 -528.04696 -528.04696 -5103.564 -2163.0929 -1657.8715 -11489.728 -528.04696 0 Loop time of 0.921628 on 1 procs for 127 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 = -528.046956244 -528.046959545 -528.046959545 Force two-norm initial, final = 8.98626 10.6233 Force max component initial, final = 5.55965 9.07647 Final line search alpha, max atom move = 1.34491e-07 1.2207e-06 Iterations, force evaluations = 127 2835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71873 | 0.71873 | 0.71873 | 0.0 | 77.98 Neigh | 0.0804 | 0.0804 | 0.0804 | 0.0 | 8.72 Comm | 0.033556 | 0.033556 | 0.033556 | 0.0 | 3.64 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.12 Other | | 0.0878 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 238 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 : 350435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350435 -528.00981 -528.00981 -4729.2909 -2034.1223 -1326.3528 -10827.398 -528.00981 0 350480 -528.00981 -528.00981 -6073.47 -2509.546 -1910.4933 -13800.371 -528.00981 0 Loop time of 0.3395 on 1 procs for 45 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 = -528.009811426 -528.00981245 -528.00981245 Force two-norm initial, final = 10.1093 11.3839 Force max component initial, final = 8.55325 10.9018 Final line search alpha, max atom move = 1.11973e-07 1.2207e-06 Iterations, force evaluations = 45 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26126 | 0.26126 | 0.26126 | 0.0 | 76.96 Neigh | 0.032621 | 0.032621 | 0.032621 | 0.0 | 9.61 Comm | 0.012295 | 0.012295 | 0.012295 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.12 Other | | 0.03291 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 84 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350480 -527.97261 -527.97261 -5567.1539 -2167.9874 -1567.576 -12965.898 -527.97261 0 350500 -527.97261 -527.97261 -843.56236 -39.910352 28.952447 -2519.7292 -527.97261 0 350549 -527.97261 -527.97261 -5520.7922 -2129.5834 -1568.7387 -12864.054 -527.97261 0 Loop time of 0.522161 on 1 procs for 69 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.972608597 -527.972610161 -527.972610161 Force two-norm initial, final = 10.6484 11.042 Force max component initial, final = 10.2426 10.1621 Final line search alpha, max atom move = 1.2012e-07 1.22068e-06 Iterations, force evaluations = 69 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42183 | 0.42183 | 0.42183 | 0.0 | 80.79 Neigh | 0.026696 | 0.026696 | 0.026696 | 0.0 | 5.11 Comm | 0.018802 | 0.018802 | 0.018802 | 0.0 | 3.60 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.13 Other | | 0.05411 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 70 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 : 350549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350549 -527.94102 -527.94102 -5036.3216 -1841.7684 -1267.7984 -11999.398 -527.94102 0 350600 -527.94103 -527.94103 -7083.5455 -2776.9668 -1950.1857 -16523.484 -527.94103 0 350700 -527.94104 -527.94104 700.77321 724.70379 682.19701 695.41885 -527.94104 0 350780 -527.94104 -527.94104 -4918.8584 -1766.7127 -1257.8994 -11731.963 -527.94104 0 Loop time of 1.71943 on 1 procs for 231 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 = -527.941024635 -527.941039785 -527.941039785 Force two-norm initial, final = 10.3353 10.6536 Force max component initial, final = 9.47909 9.26785 Final line search alpha, max atom move = 1.31713e-07 1.2207e-06 Iterations, force evaluations = 231 4937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.362 | 1.362 | 1.362 | 0.0 | 79.21 Neigh | 0.11866 | 0.11866 | 0.11866 | 0.0 | 6.90 Comm | 0.068889 | 0.068889 | 0.068889 | 0.0 | 4.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.0021303 | 0.0021303 | 0.0021303 | 0.0 | 0.12 Other | | 0.1677 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 317 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 : 350780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350780 -525.12074 -525.12074 5086967.5 564246.54 3492148.4 11204507 -525.12074 0 350800 -525.52118 -525.52118 1520803.9 693478.41 518446.37 3350487 -525.52118 0 350900 -525.53833 -525.53833 -3622.7595 -3316.7589 1306.4863 -8858.0061 -525.53833 0 351000 -525.53834 -525.53834 -556.91853 1428.1038 -974.97696 -2123.8825 -525.53834 0 351100 -525.53834 -525.53834 -4231.2325 -3558.5773 1141.8946 -10277.015 -525.53834 0 351200 -525.53836 -525.53836 -585.80449 2231.1823 -1861.2507 -2127.345 -525.53836 0 351292 -525.53838 -525.53838 -5352.8793 65.882538 -3233.5334 -12890.987 -525.53838 0 Loop time of 3.32324 on 1 procs for 512 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.120743494 -525.538380115 -525.538380234 Force two-norm initial, final = 10014.9 14.9186 Force max component initial, final = 8851.17 10.1837 Final line search alpha, max atom move = 1.71065e-07 1.74207e-06 Iterations, force evaluations = 512 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6584 | 2.6584 | 2.6584 | 0.0 | 79.99 Neigh | 0.21594 | 0.21594 | 0.21594 | 0.0 | 6.50 Comm | 0.11848 | 0.11848 | 0.11848 | 0.0 | 3.57 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.0042722 | 0.0042722 | 0.0042722 | 0.0 | 0.13 Other | | 0.326 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 607 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 : 351292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351292 -519.66939 -519.66939 -2668576 -244063.5 -1832883.4 -5928781 -519.66939 0 351300 -528.16528 -528.16528 -1946911.9 -7046153.2 5468418.6 -4263001.3 -528.16528 0 351400 -528.94296 -528.94296 -12574.309 -6716.9 -2636.2567 -28369.77 -528.94296 0 351500 -528.94297 -528.94297 -8685.6954 -3253.8424 -3080.7591 -19722.485 -528.94297 0 351600 -528.94298 -528.94298 -13090.933 -11852.559 2098.3927 -29518.634 -528.94298 0 351700 -528.94299 -528.94299 -7377.0041 -6273.9914 988.42091 -16845.442 -528.94299 0 351792 -528.94299 -528.94299 -6001.3338 55.24003 -4296.3677 -13762.874 -528.94299 0 Loop time of 3.15625 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 = max force evaluations Energy initial, next-to-last, final = -519.669394397 -528.942988329 -528.942988329 Force two-norm initial, final = 5154.07 11.9127 Force max component initial, final = 4683.68 10.8724 Final line search alpha, max atom move = 1.12263e-07 1.22057e-06 Iterations, force evaluations = 500 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4828 | 2.4828 | 2.4828 | 0.0 | 78.66 Neigh | 0.25852 | 0.25852 | 0.25852 | 0.0 | 8.19 Comm | 0.11412 | 0.11412 | 0.11412 | 0.0 | 3.62 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.004014 | 0.004014 | 0.004014 | 0.0 | 0.13 Other | | 0.2967 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 778 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351792 -527.61026 -527.61026 588615.45 44007.426 404623.99 1317214.9 -527.61026 0 351800 -527.9524 -527.9524 -8587318.2 1887852.7 -8698394.2 -18951413 -527.9524 0 351900 -528.92803 -528.92803 -2460.308 -4132.0185 2624.6045 -5873.51 -528.92803 0 352000 -528.92803 -528.92803 -4487.4511 1697.9004 -4955.5258 -10204.728 -528.92803 0 352100 -528.92804 -528.92804 -1076.1871 -1826.9992 1315.6457 -2717.2078 -528.92804 0 352112 -528.92804 -528.92804 -1076.1184 -1826.9685 1315.669 -2717.0555 -528.92804 0 Loop time of 2.11311 on 1 procs for 320 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.610258107 -528.928038174 -528.928038174 Force two-norm initial, final = 1144.36 3.14913 Force max component initial, final = 1040.48 2.14623 Final line search alpha, max atom move = 2.84384e-07 6.10352e-07 Iterations, force evaluations = 320 6381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6316 | 1.6316 | 1.6316 | 0.0 | 77.21 Neigh | 0.20306 | 0.20306 | 0.20306 | 0.0 | 9.61 Comm | 0.0774 | 0.0774 | 0.0774 | 0.0 | 3.66 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.0027046 | 0.0027046 | 0.0027046 | 0.0 | 0.13 Other | | 0.1983 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 605 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 : 352112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352112 -527.87193 -527.87193 -1510.0134 -1677.538 955.10571 -3807.6079 -527.87193 0 352200 -527.87196 -527.87196 -3.3526376 201.76335 234.77415 -446.59541 -527.87196 0 352300 -527.87197 -527.87197 72.962891 215.9598 278.53022 -275.60135 -527.87197 0 352400 -527.87594 -527.87594 -6879.746 -4820.8629 -2763.3799 -13054.995 -527.87594 0 352500 -527.87595 -527.87595 -3316.9772 -1717.0425 -3074.4813 -5159.4078 -527.87595 0 352600 -527.87596 -527.87596 -2331.2436 -5162.9738 1258.0232 -3088.7802 -527.87596 0 352612 -527.87596 -527.87596 -1860.8155 -5272.7136 1747.4293 -2057.1622 -527.87596 0 Loop time of 3.0295 on 1 procs for 500 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.871929051 -527.875963983 -527.875964134 Force two-norm initial, final = 3.57154 5.15491 Force max component initial, final = 3.00784 4.16484 Final line search alpha, max atom move = 3.85984e-08 1.60756e-07 Iterations, force evaluations = 500 10020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4029 | 2.4029 | 2.4029 | 0.0 | 79.32 Neigh | 0.22287 | 0.22287 | 0.22287 | 0.0 | 7.36 Comm | 0.1092 | 0.1092 | 0.1092 | 0.0 | 3.60 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.00 Modify | 0.0039682 | 0.0039682 | 0.0039682 | 0.0 | 0.13 Other | | 0.2905 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 690 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 : 352612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352612 -527.8771 -527.8771 -1628.4048 -5103.0046 1744.5646 -1526.7743 -527.8771 0 352700 -527.87715 -527.87715 -6624.1487 -2811.305 -4510.5085 -12550.632 -527.87715 0 352701 -527.87715 -527.87715 -6624.1469 -2811.3043 -4510.5078 -12550.628 -527.87715 0 Loop time of 0.495907 on 1 procs for 89 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.877099506 -527.87714504 -527.87714504 Force two-norm initial, final = 4.93023 11.6515 Force max component initial, final = 4.03265 9.91789 Final line search alpha, max atom move = 1.23081e-07 1.2207e-06 Iterations, force evaluations = 89 1705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39971 | 0.39971 | 0.39971 | 0.0 | 80.60 Neigh | 0.030452 | 0.030452 | 0.030452 | 0.0 | 6.14 Comm | 0.017615 | 0.017615 | 0.017615 | 0.0 | 3.55 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.13 Other | | 0.04747 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 96 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 : 352701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352701 -527.88619 -527.88619 -6434.7056 -2569.4825 -4578.943 -12155.691 -527.88619 0 352800 -527.88621 -527.88621 -7059.1177 -9910.4702 2454.3157 -13721.199 -527.88621 0 352900 -527.88622 -527.88622 -1961.7761 -1733.5376 -1811.4929 -2340.2978 -527.88622 0 353000 -527.88623 -527.88623 -92.04038 -855.7364 -1197.1967 1776.8119 -527.88623 0 353100 -527.88677 -527.88677 -24079.306 -4810.646 -15276.007 -52151.264 -527.88677 0 353190 -527.88679 -527.88679 -6511.329 -6654.1796 661.67296 -13541.48 -527.88679 0 Loop time of 2.79366 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 = linesearch alpha is zero Energy initial, next-to-last, final = -527.886187226 -527.886785845 -527.886785845 Force two-norm initial, final = 11.3717 12.1289 Force max component initial, final = 9.60583 10.6971 Final line search alpha, max atom move = 1.14365e-08 1.22338e-07 Iterations, force evaluations = 489 9512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2533 | 2.2533 | 2.2533 | 0.0 | 80.66 Neigh | 0.16866 | 0.16866 | 0.16866 | 0.0 | 6.04 Comm | 0.09864 | 0.09864 | 0.09864 | 0.0 | 3.53 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.00 Modify | 0.0036054 | 0.0036054 | 0.0036054 | 0.0 | 0.13 Other | | 0.2694 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 532 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 : 353190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353190 -527.90351 -527.90351 -6496.4888 -6603.5381 510.30085 -13396.229 -527.90351 0 353200 -527.90351 -527.90351 -5375.0041 -2641.6014 -2643.8135 -10839.598 -527.90351 0 353266 -527.90352 -527.90352 -1865.9641 -1779.5885 -714.15952 -3104.1443 -527.90352 0 Loop time of 0.435442 on 1 procs for 76 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.903511128 -527.903516649 -527.903516649 Force two-norm initial, final = 12.0127 3.11659 Force max component initial, final = 10.5828 2.45221 Final line search alpha, max atom move = 2.48881e-07 6.10309e-07 Iterations, force evaluations = 76 1501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35164 | 0.35164 | 0.35164 | 0.0 | 80.75 Neigh | 0.025388 | 0.025388 | 0.025388 | 0.0 | 5.83 Comm | 0.015439 | 0.015439 | 0.015439 | 0.0 | 3.55 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.13 Other | | 0.04238 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3464 ave 3464 max 3464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 78 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 : 353266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353266 -527.92939 -527.92939 -2061.8301 -1991.5465 -955.18203 -3238.7616 -527.92939 0 353274 -527.92939 -527.92939 -1879.6063 -1909.1031 -893.92039 -2835.7953 -527.92939 0 Loop time of 0.0527611 on 1 procs for 8 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 = -527.929387002 -527.929387003 -527.929387003 Force two-norm initial, final = 3.35742 3.07932 Force max component initial, final = 2.55856 2.24022 Final line search alpha, max atom move = 2.72451e-07 6.1035e-07 Iterations, force evaluations = 8 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040565 | 0.040565 | 0.040565 | 0.0 | 76.88 Neigh | 0.0051284 | 0.0051284 | 0.0051284 | 0.0 | 9.72 Comm | 0.0020154 | 0.0020154 | 0.0020154 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.13 Other | | 0.004984 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 353274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353274 -527.9635 -527.9635 -2170.1573 -2173.1377 -1191.4346 -3145.8997 -527.9635 0 353300 -527.9635 -527.9635 -24484.546 -5542.5574 -15599.42 -52311.661 -527.9635 0 353390 -527.9635 -527.9635 -6136.2303 -1321.5193 -5221.3906 -11865.781 -527.9635 0 Loop time of 0.686248 on 1 procs for 116 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.963497685 -527.963504363 -527.963504363 Force two-norm initial, final = 3.47026 10.6764 Force max component initial, final = 2.4852 9.3737 Final line search alpha, max atom move = 1.30226e-07 1.2207e-06 Iterations, force evaluations = 116 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54136 | 0.54136 | 0.54136 | 0.0 | 78.89 Neigh | 0.053119 | 0.053119 | 0.053119 | 0.0 | 7.74 Comm | 0.02475 | 0.02475 | 0.02475 | 0.0 | 3.61 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.13 Other | | 0.06608 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 164 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 : 353390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353390 -518.52079 -518.52079 -34472442 -17771660 -8926491.4 -76719174 -518.52079 0 353400 -523.6047 -523.6047 -1645316.6 -647221.87 -649810.41 -3638917.5 -523.6047 0 353500 -524.63029 -524.63029 1214630.8 150642.56 812527.7 2680722.2 -524.63029 0 353600 -524.63705 -524.63705 -1920.521 -1669.7045 -1809.855 -2282.0035 -524.63705 0 353700 -524.63705 -524.63705 -1793.3852 -1872.4086 -1483.1785 -2024.5685 -524.63705 0 353800 -524.63712 -524.63712 -43.965558 -594.62346 -1308.6803 1771.4071 -524.63712 0 353900 -524.63712 -524.63712 -4585.3223 -5288.0037 -30.405691 -8437.5574 -524.63712 0 353929 -524.63712 -524.63712 -1727.363 -1829.7004 -1369.6562 -1982.7323 -524.63712 0 Loop time of 3.16187 on 1 procs for 539 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -518.520793148 -524.637119668 -524.637119668 Force two-norm initial, final = 64785.8 2.79242 Force max component initial, final = 60606.4 1.56625 Final line search alpha, max atom move = 3.89685e-07 6.10342e-07 Iterations, force evaluations = 539 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4947 | 2.4947 | 2.4947 | 0.0 | 78.90 Neigh | 0.23721 | 0.23721 | 0.23721 | 0.0 | 7.50 Comm | 0.12632 | 0.12632 | 0.12632 | 0.0 | 3.99 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.0040095 | 0.0040095 | 0.0040095 | 0.0 | 0.13 Other | | 0.2996 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 730 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 : 353929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353929 -527.9903 -527.9903 -101033.14 -63178.12 -16298.544 -223622.76 -527.9903 0 354000 -527.99062 -527.99062 -82255.991 -36596.778 -28525.859 -181645.34 -527.99062 0 354100 -528.01725 -528.01725 -361886.18 -160376.61 -124753.59 -800528.36 -528.01725 0 354200 -528.02441 -528.02441 250157.55 222138.04 -27370.089 555704.69 -528.02441 0 354300 -528.0311 -528.0311 -81487.603 -95386.638 32149.58 -181225.75 -528.0311 0 354382 -528.03334 -528.03334 -334868.8 -81355.548 -184836.75 -738414.1 -528.03334 0 Loop time of 2.32289 on 1 procs for 453 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.990303238 -528.033340431 -528.033340431 Force two-norm initial, final = 189.465 618.997 Force max component initial, final = 176.658 583.32 Final line search alpha, max atom move = 1.67415e-08 9.76563e-06 Iterations, force evaluations = 453 7727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7966 | 1.7966 | 1.7966 | 0.0 | 77.34 Neigh | 0.22401 | 0.22401 | 0.22401 | 0.0 | 9.64 Comm | 0.086086 | 0.086086 | 0.086086 | 0.0 | 3.71 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.002774 | 0.002774 | 0.002774 | 0.0 | 0.12 Other | | 0.2133 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 727 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 : 354382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354382 -528.03795 -528.03795 -260420.21 -34772.381 -174095.55 -572392.69 -528.03795 0 354399 -528.03813 -528.03813 -5846.0697 -10677.527 4636.1751 -11496.857 -528.03813 0 Loop time of 0.099014 on 1 procs for 17 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.037951904 -528.038132712 -528.038132712 Force two-norm initial, final = 490.053 13.2436 Force max component initial, final = 452.139 9.08148 Final line search alpha, max atom move = 1.34415e-07 1.22069e-06 Iterations, force evaluations = 17 335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0769 | 0.0769 | 0.0769 | 0.0 | 77.67 Neigh | 0.0091863 | 0.0091863 | 0.0091863 | 0.0 | 9.28 Comm | 0.0036886 | 0.0036886 | 0.0036886 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.12 Other | | 0.009119 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 30 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 : 354399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354399 -528.73278 -528.73278 4301358.3 2880357.3 602842.74 9420874.9 -528.73278 0 354400 -528.75172 -528.75172 -2270629.5 -146374.42 -1555597.5 -5109916.5 -528.75172 0 354500 -529.22572 -529.22572 -20262.449 -59174.802 41844.69 -43457.236 -529.22572 0 354600 -530.18846 -530.18846 -1069497.1 -506495.97 -343923.19 -2358072.1 -530.18846 0 354700 -531.17108 -531.17108 -2882.6568 -1860.4704 -2289.2977 -4498.2022 -531.17108 0 354800 -531.1711 -531.1711 -15752.816 -7216.4819 -7036.7137 -33005.253 -531.1711 0 354899 -531.17111 -531.17111 -3049.5947 -2207.4942 -2009.7483 -4931.5415 -531.17111 0 Loop time of 2.69784 on 1 procs for 500 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.732779917 -531.17110585 -531.17110585 Force two-norm initial, final = 8268.43 4.88395 Force max component initial, final = 7441.64 3.89513 Final line search alpha, max atom move = 1.56696e-07 6.10351e-07 Iterations, force evaluations = 500 9166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1287 | 2.1287 | 2.1287 | 0.0 | 78.90 Neigh | 0.20925 | 0.20925 | 0.20925 | 0.0 | 7.76 Comm | 0.098898 | 0.098898 | 0.098898 | 0.0 | 3.67 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.0035346 | 0.0035346 | 0.0035346 | 0.0 | 0.13 Other | | 0.2574 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 678 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 : 354899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354899 -527.99133 -527.99133 -3428.0942 -1938.3778 -1863.2323 -6482.6724 -527.99133 0 354900 -527.99133 -527.99133 -1726.9279 -1182.5608 -1277.4688 -2720.754 -527.99133 0 355000 -527.99134 -527.99134 -1878.1109 -488.67977 -2108.5957 -3037.0571 -527.99134 0 355100 -527.99146 -527.99146 -834.94327 -870.64626 -751.95234 -882.23123 -527.99146 0 355200 -527.99147 -527.99147 -5807.157 -2130.6465 -3357.8776 -11932.947 -527.99147 0 355300 -527.99148 -527.99148 -4026.0858 -2028.0403 -2098.6506 -7951.5667 -527.99148 0 355400 -527.99148 -527.99148 -6662.5457 -3701.0607 -2487.6286 -13798.948 -527.99148 0 355409 -527.99148 -527.99148 -10098.327 -5081.2967 -3819.1236 -21394.56 -527.99148 0 Loop time of 2.91915 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.991327955 -527.991480991 -527.991481026 Force two-norm initial, final = 5.80366 17.992 Force max component initial, final = 5.12131 16.9008 Final line search alpha, max atom move = 4.83993e-07 8.17986e-06 Iterations, force evaluations = 510 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3113 | 2.3113 | 2.3113 | 0.0 | 79.18 Neigh | 0.2184 | 0.2184 | 0.2184 | 0.0 | 7.48 Comm | 0.10653 | 0.10653 | 0.10653 | 0.0 | 3.65 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.00 Modify | 0.0037737 | 0.0037737 | 0.0037737 | 0.0 | 0.13 Other | | 0.2791 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 708 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 : 355409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355409 -527.93115 -527.93115 -9785.5846 -4694.453 -3805.3111 -20856.99 -527.93115 0 355500 -527.93115 -527.93115 -6935.6271 -3460.4593 -2789.2685 -14557.154 -527.93115 0 355600 -527.93115 -527.93115 -6760.3045 -3382.3024 -2728.5485 -14170.063 -527.93115 0 355624 -527.93115 -527.93115 -1408.8819 -1002.0372 -888.4991 -2336.1093 -527.93115 0 Loop time of 1.40744 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 = -527.931152241 -527.931154143 -527.931154143 Force two-norm initial, final = 17.5113 2.55608 Force max component initial, final = 16.4762 1.84543 Final line search alpha, max atom move = 3.30728e-07 6.10335e-07 Iterations, force evaluations = 215 4439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0677 | 1.0677 | 1.0677 | 0.0 | 75.86 Neigh | 0.15292 | 0.15292 | 0.15292 | 0.0 | 10.87 Comm | 0.05373 | 0.05373 | 0.05373 | 0.0 | 3.82 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.001678 | 0.001678 | 0.001678 | 0.0 | 0.12 Other | | 0.1314 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 468 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 : 355624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355624 -527.84656 -527.84656 -1085.6658 -726.13915 -859.25343 -1671.6049 -527.84656 0 355700 -527.84658 -527.84658 -1888.889 -1358.2587 -837.34062 -3471.0677 -527.84658 0 355800 -527.84659 -527.84659 10226.241 4143.1298 3230.2511 23305.341 -527.84659 0 355900 -527.84659 -527.84659 -9491.2723 -4532.6677 -3637.2275 -20303.922 -527.84659 0 355998 -527.8466 -527.8466 -1640.529 -1047.2697 -911.58902 -2962.7282 -527.8466 0 Loop time of 2.36707 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 = -527.84655838 -527.846602829 -527.846602829 Force two-norm initial, final = 2.00822 2.84652 Force max component initial, final = 1.3205 2.34039 Final line search alpha, max atom move = 2.60767e-07 6.10297e-07 Iterations, force evaluations = 374 7582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8521 | 1.8521 | 1.8521 | 0.0 | 78.24 Neigh | 0.18931 | 0.18931 | 0.18931 | 0.0 | 8.00 Comm | 0.088309 | 0.088309 | 0.088309 | 0.0 | 3.73 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.0030665 | 0.0030665 | 0.0030665 | 0.0 | 0.13 Other | | 0.2342 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 578 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 : 355998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355998 -527.73853 -527.73853 -1339.6106 -929.90698 -894.8774 -2194.0473 -527.73853 0 356000 -527.73853 -527.73853 2319.0783 658.8406 402.89472 5895.4996 -527.73853 0 356064 -527.73853 -527.73853 -1692.9389 -1141.2939 -959.17423 -2978.3485 -527.73853 0 Loop time of 0.405147 on 1 procs for 66 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.738533937 -527.738534691 -527.738534691 Force two-norm initial, final = 2.23939 2.99483 Force max component initial, final = 1.73318 2.35273 Final line search alpha, max atom move = 2.59422e-07 6.1035e-07 Iterations, force evaluations = 66 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31975 | 0.31975 | 0.31975 | 0.0 | 78.92 Neigh | 0.031549 | 0.031549 | 0.031549 | 0.0 | 7.79 Comm | 0.01487 | 0.01487 | 0.01487 | 0.0 | 3.67 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.13 Other | | 0.03846 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 106 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 : 356064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356064 -528.65205 -528.65205 -734842.1 -1105122.9 -669531.23 -429872.14 -528.65205 0 356100 -528.65729 -528.65729 -6114.8422 -4932.8879 -5855.6365 -7556.0022 -528.65729 0 356200 -528.65729 -528.65729 -5668.2217 -1714.658 -1908.113 -13381.894 -528.65729 0 356300 -528.65729 -528.65729 -1861.4937 1.3127833 -540.67597 -5045.118 -528.65729 0 356400 -528.65729 -528.65729 -9378.4213 -6522.5519 -3790.148 -17822.564 -528.65729 0 356500 -528.6573 -528.6573 -6597.8153 -2635.7358 -2357.9609 -14799.749 -528.6573 0 356552 -528.6573 -528.6573 514.47283 -1368.8547 -117.97339 3030.2466 -528.6573 0 Loop time of 2.92322 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 = max force evaluations Energy initial, next-to-last, final = -528.652046752 -528.657299449 -528.657299455 Force two-norm initial, final = 1098.8 2.84121 Force max component initial, final = 872.985 2.39369 Final line search alpha, max atom move = 3.02873e-07 7.24982e-07 Iterations, force evaluations = 488 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3327 | 2.3327 | 2.3327 | 0.0 | 79.80 Neigh | 0.19969 | 0.19969 | 0.19969 | 0.0 | 6.83 Comm | 0.1055 | 0.1055 | 0.1055 | 0.0 | 3.61 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.0037012 | 0.0037012 | 0.0037012 | 0.0 | 0.13 Other | | 0.2815 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 657 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356552 -527.46516 -527.46516 1487.0459 -592.152 538.63405 4514.6557 -527.46516 0 356600 -527.46517 -527.46517 -4934.7464 -9285.5434 4335.1555 -9853.8513 -527.46517 0 356611 -527.46517 -527.46517 -4933.102 -9284.75 4335.6575 -9850.2134 -527.46517 0 Loop time of 0.325175 on 1 procs for 59 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.465161616 -527.465169256 -527.465169256 Force two-norm initial, final = 3.77455 11.8149 Force max component initial, final = 3.56627 7.78094 Final line search alpha, max atom move = 1.56884e-07 1.2207e-06 Iterations, force evaluations = 59 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25998 | 0.25998 | 0.25998 | 0.0 | 79.95 Neigh | 0.022005 | 0.022005 | 0.022005 | 0.0 | 6.77 Comm | 0.01175 | 0.01175 | 0.01175 | 0.0 | 3.61 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.12 Other | | 0.03104 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 74 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 : 356611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356611 -527.30598 -527.30598 -11052.311 -10079.504 -61.898556 -23015.53 -527.30598 0 356651 -527.30599 -527.30599 -6104.6735 -8222.9382 1917.3762 -12008.458 -527.30599 0 Loop time of 0.225576 on 1 procs for 40 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 = -527.305980679 -527.305988917 -527.305988917 Force two-norm initial, final = 20.5404 12.291 Force max component initial, final = 18.1806 9.4858 Final line search alpha, max atom move = 1.28684e-07 1.22067e-06 Iterations, force evaluations = 40 795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18189 | 0.18189 | 0.18189 | 0.0 | 80.63 Neigh | 0.013649 | 0.013649 | 0.013649 | 0.0 | 6.05 Comm | 0.0080123 | 0.0080123 | 0.0080123 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.12 Other | | 0.02174 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 44 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 : 356651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356651 -516.09879 -516.09879 -26945151 -2367816.7 -18510725 -59956912 -516.09879 0 356700 -524.93342 -524.93342 3295.0941 -10786.079 11559.817 9111.5447 -524.93342 0 356800 -524.93349 -524.93349 -17663.209 -4235.4981 -11801.265 -36952.866 -524.93349 0 356900 -524.93401 -524.93401 -1530.6694 -20614.309 17169.471 -1147.1707 -524.93401 0 357000 -524.93405 -524.93405 -4824.025 -2403.5499 -3365.7559 -8702.7691 -524.93405 0 357079 -524.93426 -524.93426 -4229.0174 -3506.348 -1742.2543 -7438.45 -524.93426 0 Loop time of 2.50621 on 1 procs for 428 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.098785119 -524.934260349 -524.934260349 Force two-norm initial, final = 51197.9 10.2789 Force max component initial, final = 47361.5 5.87514 Final line search alpha, max atom move = 2.07774e-07 1.2207e-06 Iterations, force evaluations = 428 7896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.003 | 2.003 | 2.003 | 0.0 | 79.92 Neigh | 0.15759 | 0.15759 | 0.15759 | 0.0 | 6.29 Comm | 0.090068 | 0.090068 | 0.090068 | 0.0 | 3.59 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Modify | 0.0032954 | 0.0032954 | 0.0032954 | 0.0 | 0.13 Other | | 0.2522 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 457 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 : 357079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357079 -524.13059 -524.13059 4720942.6 501675.34 3231655.9 10429496 -524.13059 0 357100 -528.86542 -528.86542 -983270.19 -899280.83 153862.43 -2204392.2 -528.86542 0 357200 -528.97085 -528.97085 -286457.46 41009.983 -272925.4 -627456.95 -528.97085 0 357300 -528.97245 -528.97245 -2081.9741 -928.06332 -3626.0245 -1691.8345 -528.97245 0 357400 -528.97246 -528.97246 -14147.312 -6624.2882 -7424.9365 -28392.71 -528.97246 0 357500 -528.97251 -528.97251 -4976.8428 -4003.2373 -2748.6892 -8178.6019 -528.97251 0 357600 -528.97253 -528.97253 -8479.0066 -3767.9137 -5710.2351 -15958.871 -528.97253 0 357633 -528.97261 -528.97261 -24749.543 -1167.6082 -21162.122 -51918.9 -528.97261 0 Loop time of 3.43348 on 1 procs for 554 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.130589188 -528.972607126 -528.972607577 Force two-norm initial, final = 13710.1 45.1457 Force max component initial, final = 8236.94 41.0009 Final line search alpha, max atom move = 4.24265e-08 1.73952e-06 Iterations, force evaluations = 554 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7594 | 2.7594 | 2.7594 | 0.0 | 80.37 Neigh | 0.18583 | 0.18583 | 0.18583 | 0.0 | 5.41 Comm | 0.12359 | 0.12359 | 0.12359 | 0.0 | 3.60 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.0047863 | 0.0047863 | 0.0047863 | 0.0 | 0.14 Other | | 0.3598 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 514 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 : 357633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357633 -526.93838 -526.93838 -17138.688 -124.98919 -15943.049 -35348.027 -526.93838 0 357700 -526.93838 -526.93838 -8062.4719 -5092.1515 -3686.4356 -15408.829 -526.93838 0 357800 -526.93897 -526.93897 -3446.4654 -3804.7855 -632.86875 -5901.7419 -526.93897 0 357900 -526.93897 -526.93897 -7499.8135 -4136.9384 -3422.9395 -14939.562 -526.93897 0 358000 -526.93898 -526.93898 -10714.142 -5562.9881 -4524.3253 -22055.112 -526.93898 0 358100 -526.93898 -526.93898 -3930.7858 -2545.7938 -2191.5092 -7055.0545 -526.93898 0 358127 -526.93898 -526.93898 -1876.735 -1632.2653 -1485.1352 -2512.8046 -526.93898 0 Loop time of 3.15023 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 = max force evaluations Energy initial, next-to-last, final = -526.938375009 -526.938980637 -526.938980648 Force two-norm initial, final = 31.684 3.65601 Force max component initial, final = 27.9157 1.98395 Final line search alpha, max atom move = 1.09483e-07 2.17209e-07 Iterations, force evaluations = 494 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5141 | 2.5141 | 2.5141 | 0.0 | 79.81 Neigh | 0.20582 | 0.20582 | 0.20582 | 0.0 | 6.53 Comm | 0.11335 | 0.11335 | 0.11335 | 0.0 | 3.60 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.0042069 | 0.0042069 | 0.0042069 | 0.0 | 0.13 Other | | 0.3126 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 611 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 : 358127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358127 -526.77606 -526.77606 -1490.4436 -1923.6578 -1394.8431 -1152.8299 -526.77606 0 358200 -526.77607 -526.77607 -5639.7941 -3555.9929 -3024.3479 -10339.042 -526.77607 0 358300 -526.77608 -526.77608 -1401.0122 -1658.9906 -1571.3932 -972.65276 -526.77608 0 358400 -526.77609 -526.77609 -10099.256 -5519.3606 -4554.2492 -20224.158 -526.77609 0 358500 -526.7761 -526.7761 -7145.0561 -4202.0163 -3533.8621 -13699.29 -526.7761 0 358600 -526.77611 -526.77611 -1453.3165 -1668.5647 -1574.0198 -1117.3651 -526.77611 0 358618 -526.77611 -526.77611 -1649.4854 -1754.6679 -1641.1226 -1552.6658 -526.77611 0 Loop time of 2.97245 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.776057252 -526.776109826 -526.776109828 Force two-norm initial, final = 3.49458 3.53534 Force max component initial, final = 1.51888 1.38545 Final line search alpha, max atom move = 3.03284e-07 4.20184e-07 Iterations, force evaluations = 491 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3598 | 2.3598 | 2.3598 | 0.0 | 79.39 Neigh | 0.21182 | 0.21182 | 0.21182 | 0.0 | 7.13 Comm | 0.10806 | 0.10806 | 0.10806 | 0.0 | 3.64 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.00 Modify | 0.0038188 | 0.0038188 | 0.0038188 | 0.0 | 0.13 Other | | 0.2889 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 660 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 : 358618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358618 -526.6301 -526.6301 -1237.5619 -1900.6992 -1541.2528 -270.73369 -526.6301 0 358700 -526.63011 -526.63011 710.78621 -883.44848 -1017.5455 4033.3526 -526.63011 0 358800 -526.63011 -526.63011 -1651.2994 -1931.2027 -1826.7756 -1195.9201 -526.63011 0 358900 -526.63012 -526.63012 -2195.3849 -2170.7486 -2011.3015 -2404.1047 -526.63012 0 359000 -526.63013 -526.63013 -19320.525 -9781.4898 -7894.1599 -40285.925 -526.63013 0 359093 -526.63013 -526.63013 -19366.941 -9800.0444 -7907.9059 -40392.871 -526.63013 0 Loop time of 2.99915 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 = max force evaluations Energy initial, next-to-last, final = -526.630102444 -526.630132684 -526.630132677 Force two-norm initial, final = 3.58309 34.3964 Force max component initial, final = 1.50074 31.8928 Final line search alpha, max atom move = 2.0341e-08 6.4873e-07 Iterations, force evaluations = 475 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3782 | 2.3782 | 2.3782 | 0.0 | 79.30 Neigh | 0.20937 | 0.20937 | 0.20937 | 0.0 | 6.98 Comm | 0.11028 | 0.11028 | 0.11028 | 0.0 | 3.68 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.0038512 | 0.0038512 | 0.0038512 | 0.0 | 0.13 Other | | 0.2973 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 638 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 : 359093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359093 -524.62846 -524.62846 -9618591.5 -7081869.4 -16050397 -5723507.5 -524.62846 0 359100 -524.96806 -524.96806 -2436553.7 -1840577.8 -1562626.5 -3906456.9 -524.96806 0 359200 -525.23741 -525.23741 82723.532 71175.678 241043.69 -64048.768 -525.23741 0 359300 -525.2548 -525.2548 -43866.592 -11595.72 53000.079 -173004.14 -525.2548 0 359380 -525.25655 -525.25655 -106622.52 -54302.312 -65771.604 -199793.63 -525.25655 0 Loop time of 1.39674 on 1 procs for 287 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 = -524.628461354 -525.25654576 -525.25654576 Force two-norm initial, final = 14753 176.528 Force max component initial, final = 12672.9 157.735 Final line search alpha, max atom move = 3.09558e-08 4.88281e-06 Iterations, force evaluations = 287 4792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1137 | 1.1137 | 1.1137 | 0.0 | 79.74 Neigh | 0.095619 | 0.095619 | 0.095619 | 0.0 | 6.85 Comm | 0.050619 | 0.050619 | 0.050619 | 0.0 | 3.62 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.0017772 | 0.0017772 | 0.0017772 | 0.0 | 0.13 Other | | 0.135 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 303 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 : 359380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359380 -522.52061 -522.52061 -10516430 -5292287.9 -19931307 -6325696.2 -522.52061 0 359400 -524.01327 -524.01327 767967.38 488402.06 -1214247.9 3029748 -524.01327 0 359500 -524.04741 -524.04741 34960.528 12367.205 75836.565 16677.814 -524.04741 0 359600 -524.04743 -524.04743 9781.4785 3482.6786 9136.7412 16725.016 -524.04743 0 359700 -524.04745 -524.04745 846.18175 -105.23634 4202.631 -1558.8494 -524.04745 0 359759 -524.04748 -524.04748 -4618.0655 45.858937 -4061.1148 -9838.9406 -524.04748 0 Loop time of 2.15642 on 1 procs for 379 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.520612312 -524.047483611 -524.047483611 Force two-norm initial, final = 17240.2 10.1954 Force max component initial, final = 15735.8 7.76657 Final line search alpha, max atom move = 1.57174e-07 1.2207e-06 Iterations, force evaluations = 379 7087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6898 | 1.6898 | 1.6898 | 0.0 | 78.36 Neigh | 0.15403 | 0.15403 | 0.15403 | 0.0 | 7.14 Comm | 0.10232 | 0.10232 | 0.10232 | 0.0 | 4.74 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.0027089 | 0.0027089 | 0.0027089 | 0.0 | 0.13 Other | | 0.2075 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 479 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 : 359759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359759 -526.37645 -526.37645 -5211.9714 -236.60796 -5574.7697 -9824.5367 -526.37645 0 359800 -526.37645 -526.37645 -6781.0202 -6242.6187 -652.42402 -13448.018 -526.37645 0 359900 -526.37706 -526.37706 12675.008 -2700.8369 11465.369 29260.493 -526.37706 0 360000 -526.37706 -526.37706 -5876.5715 -9306.4667 3417.7626 -11741.01 -526.37706 0 360100 -526.3771 -526.3771 3273.5671 3603.4706 -2463.0406 8680.2713 -526.3771 0 360200 -526.37712 -526.37712 -4348.0599 -2457.3473 -2343.0182 -8243.8141 -526.37712 0 360264 -526.37713 -526.37713 -10409.343 -5298.6344 -4272.5487 -21656.845 -526.37713 0 Loop time of 3.05554 on 1 procs for 505 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.376447638 -526.377126875 -526.377127846 Force two-norm initial, final = 10.6069 20.0433 Force max component initial, final = 7.75542 17.0944 Final line search alpha, max atom move = 3.22075e-08 5.5057e-07 Iterations, force evaluations = 505 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4175 | 2.4175 | 2.4175 | 0.0 | 79.12 Neigh | 0.22316 | 0.22316 | 0.22316 | 0.0 | 7.30 Comm | 0.11169 | 0.11169 | 0.11169 | 0.0 | 3.66 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.0039322 | 0.0039322 | 0.0039322 | 0.0 | 0.13 Other | | 0.2991 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 679 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 : 360264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360264 -526.36479 -526.36479 -10349.04 -5291.1679 -4234.4799 -21521.473 -526.36479 0 360300 -526.36479 -526.36479 -6670.9712 -3637.5454 -2988.9001 -13386.468 -526.36479 0 360400 -526.3648 -526.3648 -19858.275 -9495.7551 -7518.5022 -42560.567 -526.3648 0 360500 -526.36481 -526.36481 -6924.4886 -3746.372 -3074.3924 -13952.701 -526.36481 0 360554 -526.36482 -526.36482 -6718.8585 -3654.4466 -3002.9722 -13499.157 -526.36482 0 Loop time of 2.08257 on 1 procs for 290 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.364789344 -526.36481569 -526.36481569 Force two-norm initial, final = 19.9526 12.7749 Force max component initial, final = 16.9881 10.6556 Final line search alpha, max atom move = 1.1456e-07 1.2207e-06 Iterations, force evaluations = 290 6368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6203 | 1.6203 | 1.6203 | 0.0 | 77.80 Neigh | 0.18561 | 0.18561 | 0.18561 | 0.0 | 8.91 Comm | 0.076112 | 0.076112 | 0.076112 | 0.0 | 3.65 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.0025206 | 0.0025206 | 0.0025206 | 0.0 | 0.12 Other | | 0.198 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 541 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 : 360554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360554 -526.38694 -526.38694 -6842.7097 -3658.4916 -3108.0633 -13761.574 -526.38694 0 360600 -526.38694 -526.38694 5239.2038 1657.3189 1096.5733 12963.719 -526.38694 0 360700 -526.38698 -526.38698 -8270.0002 -4343.3687 -3535.9198 -16930.712 -526.38698 0 360800 -526.38701 -526.38701 -24211.476 -11474.027 -8957.212 -52203.189 -526.38701 0 360900 -526.38702 -526.38702 -5865.5304 -3270.09 -2702.4482 -11624.053 -526.38702 0 360916 -526.38702 -526.38702 -6600.1662 -3595.2617 -2955.8537 -13249.383 -526.38702 0 Loop time of 2.32522 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 = -526.386942638 -526.387020782 -526.387020782 Force two-norm initial, final = 12.9464 12.7052 Force max component initial, final = 10.8627 10.4583 Final line search alpha, max atom move = 1.1672e-07 1.2207e-06 Iterations, force evaluations = 362 7667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8229 | 1.8229 | 1.8229 | 0.0 | 78.40 Neigh | 0.20068 | 0.20068 | 0.20068 | 0.0 | 8.63 Comm | 0.083775 | 0.083775 | 0.083775 | 0.0 | 3.60 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.002804 | 0.002804 | 0.002804 | 0.0 | 0.12 Other | | 0.215 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 623 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 : 360916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360916 -526.50646 -526.50646 -429910.13 -211756.25 -811450.5 -266523.63 -526.50646 0 361000 -526.52483 -526.52483 -14525.27 2691.8486 -16223.878 -30043.781 -526.52483 0 361100 -528.43857 -528.43857 -10273861 -4955098.7 -4034512.1 -21831972 -528.43857 0 361200 -528.53287 -528.53287 -152037.21 -73709.085 -33101.073 -349301.46 -528.53287 0 361300 -528.54231 -528.54231 -27759.411 -14438.783 -18773.806 -50065.643 -528.54231 0 361400 -528.54427 -528.54427 -15900.149 -8048.3647 -9812.9357 -29839.147 -528.54427 0 361477 -528.54436 -528.54436 -24767.465 -14293.483 -16846.054 -43162.857 -528.54436 0 Loop time of 3.02236 on 1 procs for 561 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.50645576 -528.544362024 -528.544362024 Force two-norm initial, final = 707.396 46.2077 Force max component initial, final = 640.517 34.1153 Final line search alpha, max atom move = 7.15634e-08 2.4414e-06 Iterations, force evaluations = 561 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3913 | 2.3913 | 2.3913 | 0.0 | 79.12 Neigh | 0.23588 | 0.23588 | 0.23588 | 0.0 | 7.80 Comm | 0.10836 | 0.10836 | 0.10836 | 0.0 | 3.59 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.00 Modify | 0.0037849 | 0.0037849 | 0.0037849 | 0.0 | 0.13 Other | | 0.2829 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 732 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 : 361477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361477 -526.54387 -526.54387 -21522.21 -12501.864 -10059.29 -42005.476 -526.54387 0 361500 -526.54388 -526.54388 -8343.9662 -6416.4365 -5727.2276 -12888.235 -526.54388 0 361600 -526.54391 -526.54391 -21403.266 -12215.271 -10207.123 -41787.404 -526.54391 0 361700 -526.54393 -526.54393 -21456.283 -12233.001 -10219.095 -41916.752 -526.54393 0 361800 -526.54395 -526.54395 -21405.987 -12204.748 -10195.57 -41817.642 -526.54395 0 361900 -526.54397 -526.54397 -21355.431 -12176.393 -10171.97 -41717.93 -526.54397 0 361983 -526.54398 -526.54398 -7536.9955 -6022.8785 -5413.7488 -11174.359 -526.54398 0 Loop time of 2.95396 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 = max force evaluations Energy initial, next-to-last, final = -526.543873613 -526.543979641 -526.543979647 Force two-norm initial, final = 37.1208 13.498 Force max component initial, final = 33.1964 8.83075 Final line search alpha, max atom move = 1.29768e-07 1.14595e-06 Iterations, force evaluations = 506 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3715 | 2.3715 | 2.3715 | 0.0 | 80.28 Neigh | 0.19427 | 0.19427 | 0.19427 | 0.0 | 6.58 Comm | 0.10451 | 0.10451 | 0.10451 | 0.0 | 3.54 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.00 Modify | 0.0036411 | 0.0036411 | 0.0036411 | 0.0 | 0.12 Other | | 0.2799 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 606 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 : 361983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361983 -521.63173 -521.63173 9471857.8 7564245 13427.051 20837901 -521.63173 0 362000 -527.52878 -527.52878 -1271561 -1451660.5 464554.12 -2827576.5 -527.52878 0 362100 -527.55083 -527.55083 -6362.2619 -4951.3482 -5745.611 -8389.8264 -527.55083 0 362200 -527.55087 -527.55087 -47481.914 -29453.96 -13520.556 -99471.225 -527.55087 0 362300 -527.55097 -527.55097 -6166.1162 -2592.386 -7802.0768 -8103.8859 -527.55097 0 362400 -527.55099 -527.55099 52469.073 14383.969 21690.577 121332.67 -527.55099 0 362500 -527.55115 -527.55115 -9818.2712 -7099.4609 -5989.8724 -16365.48 -527.55115 0 362521 -527.55116 -527.55116 -18447.453 -11189.237 -8686.3577 -35466.764 -527.55116 0 Loop time of 3.01322 on 1 procs for 538 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.631727292 -527.551163007 -527.551163199 Force two-norm initial, final = 18400.1 31.0738 Force max component initial, final = 16467.6 28.0271 Final line search alpha, max atom move = 9.7044e-08 2.71986e-06 Iterations, force evaluations = 538 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4151 | 2.4151 | 2.4151 | 0.0 | 80.15 Neigh | 0.19331 | 0.19331 | 0.19331 | 0.0 | 6.42 Comm | 0.10827 | 0.10827 | 0.10827 | 0.0 | 3.59 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.0037451 | 0.0037451 | 0.0037451 | 0.0 | 0.12 Other | | 0.2927 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 589 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 : 362521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362521 -526.82752 -526.82752 -17090.781 -9526.1008 -8711.001 -33035.241 -526.82752 0 362600 -526.82755 -526.82755 -11379.068 -7112.3454 -6590.4979 -20434.362 -526.82755 0 362700 -526.8278 -526.8278 -63845.66 -30588.238 -24259.083 -136689.66 -526.8278 0 362800 -526.82785 -526.82785 -58430.1 -28140.227 -22384.695 -124765.38 -526.82785 0 362900 -526.82807 -526.82807 -15758.295 -9050.0857 -7606.7422 -30618.058 -526.82807 0 363000 -526.82809 -526.82809 -14896.059 -8674.1193 -7289.1478 -28724.91 -526.82809 0 363024 -526.82809 -526.82809 765.73807 -1705.7969 -1901.353 5904.3641 -526.82809 0 Loop time of 2.99941 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 = max force evaluations Energy initial, next-to-last, final = -526.827516197 -526.828088085 -526.828088111 Force two-norm initial, final = 28.9676 5.55472 Force max component initial, final = 26.108 4.66544 Final line search alpha, max atom move = 5.05073e-07 2.35639e-06 Iterations, force evaluations = 503 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4181 | 2.4181 | 2.4181 | 0.0 | 80.62 Neigh | 0.18559 | 0.18559 | 0.18559 | 0.0 | 6.19 Comm | 0.10512 | 0.10512 | 0.10512 | 0.0 | 3.50 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.00389 | 0.00389 | 0.00389 | 0.0 | 0.13 Other | | 0.2866 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 572 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 : 363024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363024 -526.99693 -526.99693 402.09899 -1318.6683 -2036.2881 4561.2533 -526.99693 0 363100 -526.99694 -526.99694 -7871.2328 -5279.662 -4589.4074 -13744.629 -526.99694 0 363200 -526.99697 -526.99697 -11770.071 -7000.2411 -5916.2367 -22393.736 -526.99697 0 363300 -526.99697 -526.99697 -2265.9768 -2768.9752 -2643.16 -1385.7953 -526.99697 0 363400 -526.99698 -526.99698 -9016.3797 -5766.661 -4959.4184 -16323.06 -526.99698 0 363500 -526.99699 -526.99699 -12479.477 -7301.7773 -6144.4637 -23992.189 -526.99699 0 363513 -526.99699 -526.99699 -13691.752 -7840.6622 -6560.7826 -26673.812 -526.99699 0 Loop time of 2.95377 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 = max force evaluations Energy initial, next-to-last, final = -526.99693467 -526.996993787 -526.996993805 Force two-norm initial, final = 4.50773 23.3887 Force max component initial, final = 3.60428 21.077 Final line search alpha, max atom move = 4.27672e-08 9.01405e-07 Iterations, force evaluations = 489 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3909 | 2.3909 | 2.3909 | 0.0 | 80.95 Neigh | 0.1741 | 0.1741 | 0.1741 | 0.0 | 5.89 Comm | 0.10313 | 0.10313 | 0.10313 | 0.0 | 3.49 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.0037854 | 0.0037854 | 0.0037854 | 0.0 | 0.13 Other | | 0.2817 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 547 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363513 -527.17296 -527.17296 -14076.205 -7411.1058 -6697.6718 -28119.836 -527.17296 0 363518 -527.17296 -527.17296 -12659.185 -7001.4588 -5988.0986 -24987.997 -527.17296 0 Loop time of 0.0320921 on 1 procs for 5 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -527.172958607 -527.172958846 -527.172958846 Force two-norm initial, final = 24.3416 21.5236 Force max component initial, final = 22.2197 19.745 Final line search alpha, max atom move = 1.86501e-08 3.68247e-07 Iterations, force evaluations = 5 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026328 | 0.026328 | 0.026328 | 0.0 | 82.04 Neigh | 0.0015979 | 0.0015979 | 0.0015979 | 0.0 | 4.98 Comm | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.14 Other | | 0.003028 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 5 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 : 363518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363518 -527.34848 -527.34848 -13139.242 -6633.8003 -6105.9731 -26677.953 -527.34848 0 363600 -527.34849 -527.34849 4364.1689 607.64677 477.25812 12007.602 -527.34849 0 363700 -527.34852 -527.34852 -327.10144 -1251.3162 -1310.5847 1580.5967 -527.34852 0 363800 -527.34852 -527.34852 -2165.3266 -2074.7136 -1924.6341 -2496.6322 -527.34852 0 363900 -527.34852 -527.34852 -1085.4003 -1591.475 -1549.3819 -115.34414 -527.34852 0 364000 -527.34853 -527.34853 -7050.7655 -4241.7409 -3598.1266 -13312.429 -527.34853 0 364015 -527.34853 -527.34853 -3556.3209 -2686.9312 -2396.044 -5585.9877 -527.34853 0 Loop time of 3.14204 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 = max force evaluations Energy initial, next-to-last, final = -527.348478975 -527.34852747 -527.348527534 Force two-norm initial, final = 22.6912 5.62113 Force max component initial, final = 21.0804 4.4138 Final line search alpha, max atom move = 4.76663e-08 2.10389e-07 Iterations, force evaluations = 497 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.522 | 2.522 | 2.522 | 0.0 | 80.27 Neigh | 0.20127 | 0.20127 | 0.20127 | 0.0 | 6.41 Comm | 0.1105 | 0.1105 | 0.1105 | 0.0 | 3.52 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.0039999 | 0.0039999 | 0.0039999 | 0.0 | 0.13 Other | | 0.3041 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 600 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 : 364015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364015 -527.51617 -527.51617 -4159.0711 -2454.8055 -2478.8791 -7543.5287 -527.51617 0 364024 -527.51617 -527.51617 -1606.6346 -1323.2609 -1597.2344 -1899.4086 -527.51617 0 Loop time of 0.060765 on 1 procs for 9 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 = -527.516170638 -527.516170651 -527.516170651 Force two-norm initial, final = 6.85022 2.79351 Force max component initial, final = 5.96059 1.50083 Final line search alpha, max atom move = 4.06674e-07 6.1035e-07 Iterations, force evaluations = 9 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04647 | 0.04647 | 0.04647 | 0.0 | 76.48 Neigh | 0.0064473 | 0.0064473 | 0.0064473 | 0.0 | 10.61 Comm | 0.0022368 | 0.0022368 | 0.0022368 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.13 Other | | 0.005534 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 364024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364024 -527.66912 -527.66912 -2349.4417 -1356.4056 -1688.8235 -4003.0958 -527.66912 0 364078 -527.66912 -527.66912 -1540.6683 -1213.0632 -1194.9214 -2214.0203 -527.66912 0 Loop time of 0.439907 on 1 procs for 54 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 = -527.669119341 -527.66912018 -527.66912018 Force two-norm initial, final = 4.00021 2.60049 Force max component initial, final = 3.16308 1.74943 Final line search alpha, max atom move = 3.48885e-07 6.10348e-07 Iterations, force evaluations = 54 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33468 | 0.33468 | 0.33468 | 0.0 | 76.08 Neigh | 0.045346 | 0.045346 | 0.045346 | 0.0 | 10.31 Comm | 0.016206 | 0.016206 | 0.016206 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.13 Other | | 0.0431 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 118 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 : 364078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364078 -527.80305 -527.80305 -2308.3807 -1454.2742 -1286.1864 -4184.6814 -527.80305 0 364100 -527.80305 -527.80305 -7138.9841 -3559.3105 -2997.7944 -14859.847 -527.80305 0 364199 -527.80307 -527.80307 -19038.25 -8884.3264 -7031.1547 -41199.269 -527.80307 0 Loop time of 0.918169 on 1 procs for 121 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -527.803046582 -527.803067078 -527.803067078 Force two-norm initial, final = 3.96721 34.3634 Force max component initial, final = 3.30656 32.5537 Final line search alpha, max atom move = 2.4015e-09 7.81777e-08 Iterations, force evaluations = 121 2435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71326 | 0.71326 | 0.71326 | 0.0 | 77.68 Neigh | 0.07971 | 0.07971 | 0.07971 | 0.0 | 8.68 Comm | 0.033009 | 0.033009 | 0.033009 | 0.0 | 3.60 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.001761 | 0.001761 | 0.001761 | 0.0 | 0.19 Other | | 0.09041 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 194 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 : 364199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364199 -527.91465 -527.91465 -19762.993 -9281.5677 -7120.4236 -42886.989 -527.91465 0 364200 -527.91465 -527.91465 -6915.7194 -3564.6807 -2704.3941 -14478.083 -527.91465 0 364300 -527.9147 -527.9147 -7221.2094 -3605.7668 -2872.5282 -15185.333 -527.9147 0 364400 -528.79568 -528.79568 30059.697 16805.23 11123.307 62250.554 -528.79568 0 364410 -528.79568 -528.79568 -20915.662 -7305.3032 -4886.7893 -50554.895 -528.79568 0 Loop time of 1.27722 on 1 procs for 211 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.914653267 -528.79567905 -528.79567905 Force two-norm initial, final = 35.7143 41.1731 Force max component initial, final = 33.8872 39.881 Final line search alpha, max atom move = 6.12172e-08 2.44141e-06 Iterations, force evaluations = 211 4058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98762 | 0.98762 | 0.98762 | 0.0 | 77.33 Neigh | 0.12223 | 0.12223 | 0.12223 | 0.0 | 9.57 Comm | 0.047072 | 0.047072 | 0.047072 | 0.0 | 3.69 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.001508 | 0.001508 | 0.001508 | 0.0 | 0.12 Other | | 0.1187 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 370 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 : 364410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364410 -528.00788 -528.00788 -18447.281 -5297.8812 -4828.2744 -45215.687 -528.00788 0 364500 -528.00802 -528.00802 20602.387 15878.687 4559.6523 41368.822 -528.00802 0 364600 -528.00803 -528.00803 -2130.0318 961.97581 1630.737 -8982.8083 -528.00803 0 364700 -528.00803 -528.00803 -1854.701 1402.8128 1398.5993 -8365.5152 -528.00803 0 364741 -528.00803 -528.00803 -3200.66 612.41429 1132.2171 -11346.611 -528.00803 0 Loop time of 2.11147 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 = -528.007881912 -528.008033931 -528.008033931 Force two-norm initial, final = 36.8424 9.22013 Force max component initial, final = 35.6631 8.94987 Final line search alpha, max atom move = 1.36393e-07 1.2207e-06 Iterations, force evaluations = 331 6840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6566 | 1.6566 | 1.6566 | 0.0 | 78.46 Neigh | 0.1804 | 0.1804 | 0.1804 | 0.0 | 8.54 Comm | 0.076417 | 0.076417 | 0.076417 | 0.0 | 3.62 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.0025897 | 0.0025897 | 0.0025897 | 0.0 | 0.12 Other | | 0.1954 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 570 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 : 364741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364741 -528.07093 -528.07093 -3676.7713 119.26738 1153.432 -12303.013 -528.07093 0 364800 -528.07093 -528.07093 -3169.6998 573.2553 1094.8083 -11177.163 -528.07093 0 364900 -528.07093 -528.07093 -3070.3369 672.10093 1067.6881 -10950.8 -528.07093 0 365000 -528.07098 -528.07098 -23133.405 -8031.2643 -6080.6568 -55288.292 -528.07098 0 365100 -528.07098 -528.07098 -2418.4102 927.79554 1278.1797 -9461.2058 -528.07098 0 365108 -528.07098 -528.07098 -2418.2833 927.85191 1278.2232 -9460.9252 -528.07098 0 Loop time of 2.37041 on 1 procs for 367 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.070926647 -528.070984479 -528.070984479 Force two-norm initial, final = 9.97844 8.27331 Force max component initial, final = 9.70415 7.46255 Final line search alpha, max atom move = 1.63577e-07 1.2207e-06 Iterations, force evaluations = 367 7568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8584 | 1.8584 | 1.8584 | 0.0 | 78.40 Neigh | 0.20259 | 0.20259 | 0.20259 | 0.0 | 8.55 Comm | 0.085512 | 0.085512 | 0.085512 | 0.0 | 3.61 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.0028491 | 0.0028491 | 0.0028491 | 0.0 | 0.12 Other | | 0.2209 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 634 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365108 -528.10698 -528.10698 -2711.3132 485.16433 1400.2107 -10019.315 -528.10698 0 365200 -528.10699 -528.10699 -24235.813 -9245.4353 -5818.9945 -57643.009 -528.10699 0 365300 -528.10716 -528.10716 -3339.0118 155.07184 1084.562 -11256.669 -528.10716 0 365400 -528.10716 -528.10716 -3212.3075 521.6553 804.48218 -10963.06 -528.10716 0 365434 -528.10717 -528.10717 -3415.6254 307.25828 859.30398 -11413.439 -528.10717 0 Loop time of 2.21302 on 1 procs for 326 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.10698455 -528.107165716 -528.107165716 Force two-norm initial, final = 8.68724 9.3211 Force max component initial, final = 7.90296 9.00308 Final line search alpha, max atom move = 1.35587e-07 1.2207e-06 Iterations, force evaluations = 326 6730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7271 | 1.7271 | 1.7271 | 0.0 | 78.04 Neigh | 0.19092 | 0.19092 | 0.19092 | 0.0 | 8.63 Comm | 0.080792 | 0.080792 | 0.080792 | 0.0 | 3.65 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.0028391 | 0.0028391 | 0.0028391 | 0.0 | 0.13 Other | | 0.2113 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 568 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365434 -528.11741 -528.11741 -3531.0725 -61.771866 1069.7577 -11601.203 -528.11741 0 365500 -528.11741 -528.11741 623.04782 1996.6713 2280.7555 -2408.2832 -528.11741 0 365600 -528.11742 -528.11742 -2290.6452 526.1693 1451.1054 -8849.2102 -528.11742 0 365634 -528.11742 -528.11742 -2342.1745 877.0167 1051.198 -8954.7381 -528.11742 0 Loop time of 1.54261 on 1 procs for 200 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.117412182 -528.117424892 -528.117424892 Force two-norm initial, final = 9.48255 8.06872 Force max component initial, final = 9.15108 7.06356 Final line search alpha, max atom move = 1.72813e-07 1.22068e-06 Iterations, force evaluations = 200 4096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1911 | 1.1911 | 1.1911 | 0.0 | 77.22 Neigh | 0.13706 | 0.13706 | 0.13706 | 0.0 | 8.88 Comm | 0.057107 | 0.057107 | 0.057107 | 0.0 | 3.70 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.0019252 | 0.0019252 | 0.0019252 | 0.0 | 0.12 Other | | 0.1553 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 362 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 : 365634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365634 -528.10557 -528.10557 -2286.1196 621.76359 1330.6141 -8810.7365 -528.10557 0 365700 -528.10557 -528.10557 -3739.8793 168.39741 635.77838 -12023.814 -528.10557 0 365800 -528.1056 -528.1056 -3489.0898 286.77628 692.85371 -11446.9 -528.1056 0 365900 -528.10561 -528.10561 -3212.908 382.44553 806.10705 -10827.276 -528.10561 0 366000 -528.10561 -528.10561 -2988.7908 485.61333 876.39946 -10328.385 -528.10561 0 366100 -528.10561 -528.10561 -3586.0175 175.38163 711.92114 -11645.355 -528.10561 0 366120 -528.10562 -528.10562 -3676.1486 633.35288 169.34922 -11831.148 -528.10562 0 Loop time of 3.67268 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 = max force evaluations Energy initial, next-to-last, final = -528.105567223 -528.105616874 -528.105617441 Force two-norm initial, final = 7.97301 14.2424 Force max component initial, final = 6.94997 9.33263 Final line search alpha, max atom move = 2.85107e-08 2.66079e-07 Iterations, force evaluations = 486 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8383 | 2.8383 | 2.8383 | 0.0 | 77.28 Neigh | 0.32337 | 0.32337 | 0.32337 | 0.0 | 8.80 Comm | 0.13609 | 0.13609 | 0.13609 | 0.0 | 3.71 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.0047128 | 0.0047128 | 0.0047128 | 0.0 | 0.13 Other | | 0.3701 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 859 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366120 -528.07777 -528.07777 -3446.1515 559.49531 499.04785 -11396.998 -528.07777 0 366200 -528.07778 -528.07778 -3335.6246 359.40307 791.45593 -11157.733 -528.07778 0 366300 -528.07778 -528.07778 -3422.4004 318.29813 760.61547 -11346.115 -528.07778 0 366400 -528.0778 -528.0778 -3439.4793 303.09168 749.25782 -11370.787 -528.0778 0 366500 -528.07781 -528.07781 8185.5636 5463.4986 4737.1903 14356.002 -528.07781 0 366524 -528.07781 -528.07781 -11879.653 -3448.9715 -2153.2771 -30036.71 -528.07781 0 Loop time of 3.18438 on 1 procs for 404 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -528.077774881 -528.077805352 -528.077805352 Force two-norm initial, final = 14.0111 24.3408 Force max component initial, final = 8.99013 23.6936 Final line search alpha, max atom move = 4.08845e-08 9.68702e-07 Iterations, force evaluations = 404 8342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4615 | 2.4615 | 2.4615 | 0.0 | 77.30 Neigh | 0.27532 | 0.27532 | 0.27532 | 0.0 | 8.65 Comm | 0.12415 | 0.12415 | 0.12415 | 0.0 | 3.90 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.0040176 | 0.0040176 | 0.0040176 | 0.0 | 0.13 Other | | 0.3193 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 715 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366524 -528.04219 -528.04219 -11473.472 -3269.1558 -1791.6905 -29359.57 -528.04219 0 366539 -528.04219 -528.04219 -3447.9759 297.30089 962.40026 -11603.629 -528.04219 0 Loop time of 0.11535 on 1 procs for 15 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 = -528.04219325 -528.042193386 -528.042193386 Force two-norm initial, final = 23.7764 9.49704 Force max component initial, final = 23.1595 9.15319 Final line search alpha, max atom move = 1.33364e-07 1.2207e-06 Iterations, force evaluations = 15 313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085845 | 0.085845 | 0.085845 | 0.0 | 74.42 Neigh | 0.011011 | 0.011011 | 0.011011 | 0.0 | 9.55 Comm | 0.0042059 | 0.0042059 | 0.0042059 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.11 Other | | 0.01416 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 30 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 : 366539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366539 -528.00767 -528.00767 -2913.7082 696.59609 1326.4428 -10764.163 -528.00767 0 366600 -528.00767 -528.00767 -3309.7152 527.87507 1180.3034 -11637.324 -528.00767 0 366664 -528.0077 -528.0077 -3214.3161 651.41628 1110.4043 -11404.769 -528.0077 0 Loop time of 1.11921 on 1 procs for 125 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.007671103 -528.007696312 -528.007696312 Force two-norm initial, final = 8.87394 9.2678 Force max component initial, final = 8.491 8.9964 Final line search alpha, max atom move = 1.35686e-07 1.22069e-06 Iterations, force evaluations = 125 2542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87629 | 0.87629 | 0.87629 | 0.0 | 78.30 Neigh | 0.082626 | 0.082626 | 0.082626 | 0.0 | 7.38 Comm | 0.0479 | 0.0479 | 0.0479 | 0.0 | 4.28 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.0013084 | 0.0013084 | 0.0013084 | 0.0 | 0.12 Other | | 0.1111 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 200 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 : 366664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366664 -527.97958 -527.97958 -2731.4444 943.29978 1421.5565 -10559.189 -527.97958 0 366700 -527.97959 -527.97959 -2734.3103 999.50459 1356.1668 -10558.602 -527.97959 0 366800 -527.9796 -527.9796 -1283.752 1615.2612 1876.9941 -7343.5114 -527.9796 0 366900 -527.97961 -527.97961 -23675.077 -8439.3905 -5726.8627 -56858.979 -527.97961 0 366945 -527.97962 -527.97962 -2748.9185 973.87226 1344.4461 -10565.074 -527.97962 0 Loop time of 2.21041 on 1 procs for 281 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 = -527.979582868 -527.979617308 -527.979617308 Force two-norm initial, final = 8.64189 8.80154 Force max component initial, final = 8.32937 8.3341 Final line search alpha, max atom move = 1.46471e-07 1.2207e-06 Iterations, force evaluations = 281 5582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6969 | 1.6969 | 1.6969 | 0.0 | 76.77 Neigh | 0.20145 | 0.20145 | 0.20145 | 0.0 | 9.11 Comm | 0.087445 | 0.087445 | 0.087445 | 0.0 | 3.96 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.00 Modify | 0.0029218 | 0.0029218 | 0.0029218 | 0.0 | 0.13 Other | | 0.2217 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 468 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 : 366945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366945 -527.95651 -527.95651 -2442.7167 918.92149 1572.6469 -9819.7185 -527.95651 0 367000 -527.95651 -527.95651 -101.64983 2068.849 2265.981 -4639.7794 -527.95651 0 367100 -527.95652 -527.95652 -2746.412 921.22054 1319.6368 -10480.093 -527.95652 0 367200 -527.95652 -527.95652 5849.3153 4736.9966 4269.2664 8541.6829 -527.95652 0 367291 -527.95654 -527.95654 -3276.7291 675.92909 1127.1737 -11633.29 -527.95654 0 Loop time of 2.57854 on 1 procs for 346 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 = -527.956509086 -527.956537603 -527.956537603 Force two-norm initial, final = 8.25105 9.41613 Force max component initial, final = 7.74612 9.17682 Final line search alpha, max atom move = 1.3302e-07 1.2207e-06 Iterations, force evaluations = 346 6706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0046 | 2.0046 | 2.0046 | 0.0 | 77.74 Neigh | 0.22141 | 0.22141 | 0.22141 | 0.0 | 8.59 Comm | 0.093693 | 0.093693 | 0.093693 | 0.0 | 3.63 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.0033779 | 0.0033779 | 0.0033779 | 0.0 | 0.13 Other | | 0.2554 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 564 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 : 367291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367291 -528.08366 -528.08366 -256654.58 -568416.98 -39571.658 -161975.09 -528.08366 0 367300 -528.08575 -528.08575 -512343.59 -340403.39 -304537.98 -892089.39 -528.08575 0 367400 -528.08784 -528.08784 -4375.6193 2062.5234 -5995.7606 -9193.6209 -528.08784 0 367500 -528.08812 -528.08812 -30205.73 -13425.431 -10562.663 -66629.096 -528.08812 0 367600 -528.08956 -528.08956 -1150.0356 -17447.1 12611.562 1385.4312 -528.08956 0 367700 -528.08998 -528.08998 -5233.9406 -31116.542 9990.4023 5424.3183 -528.08998 0 367800 -528.09012 -528.09012 -21327.473 -6323.4363 -3350.4142 -54308.569 -528.09012 0 367827 -528.09015 -528.09015 9267.1285 6235.2694 3586.8467 17979.269 -528.09015 0 Loop time of 3.14302 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.083664732 -528.090142195 -528.090145509 Force two-norm initial, final = 471.414 18.4733 Force max component initial, final = 448.39 14.1829 Final line search alpha, max atom move = 5.88458e-08 8.34606e-07 Iterations, force evaluations = 536 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5354 | 2.5354 | 2.5354 | 0.0 | 80.67 Neigh | 0.18556 | 0.18556 | 0.18556 | 0.0 | 5.90 Comm | 0.11065 | 0.11065 | 0.11065 | 0.0 | 3.52 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.0041609 | 0.0041609 | 0.0041609 | 0.0 | 0.13 Other | | 0.3071 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 552 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 : 367827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367827 -528.31858 -528.31858 -4294121.7 -290710.17 -3077228.8 -9514426.2 -528.31858 0 367900 -528.78116 -528.78116 -16983.635 -1562.15 -7984.1083 -41404.648 -528.78116 0 368000 -528.78671 -528.78671 -324692.05 -118837.94 -132973.8 -722264.42 -528.78671 0 368006 -528.78672 -528.78672 -303507.61 -109922.34 -125207.25 -675393.24 -528.78672 0 Loop time of 0.963014 on 1 procs for 179 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 = -528.318578292 -528.786719109 -528.786719109 Force two-norm initial, final = 8293.98 557.201 Force max component initial, final = 7505.39 532.78 Final line search alpha, max atom move = 1.83296e-08 9.76562e-06 Iterations, force evaluations = 179 3085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75224 | 0.75224 | 0.75224 | 0.0 | 78.11 Neigh | 0.08423 | 0.08423 | 0.08423 | 0.0 | 8.75 Comm | 0.036254 | 0.036254 | 0.036254 | 0.0 | 3.76 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 0.13 Other | | 0.08898 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 258 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 : 368006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368006 -520.01013 -520.01013 22596538 1125594.1 16281550 50382471 -520.01013 0 368100 -526.59248 -526.59248 -9191.8892 26.284723 -3417.2273 -24184.725 -526.59248 0 368107 -526.59248 -526.59248 -9190.8028 26.657424 -3416.7489 -24182.317 -526.59248 0 Loop time of 0.531418 on 1 procs for 101 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.010125221 -526.592478983 -526.592478983 Force two-norm initial, final = 42681 23.2681 Force max component initial, final = 39742.5 19.0756 Final line search alpha, max atom move = 1.27986e-07 2.4414e-06 Iterations, force evaluations = 101 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4153 | 0.4153 | 0.4153 | 0.0 | 78.15 Neigh | 0.046367 | 0.046367 | 0.046367 | 0.0 | 8.73 Comm | 0.019295 | 0.019295 | 0.019295 | 0.0 | 3.63 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.13 Other | | 0.04975 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 141 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 : 368107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368107 -527.91887 -527.91887 -7895.0636 346.00716 -2682.1632 -21349.035 -527.91887 0 368200 -527.91888 -527.91888 -24611.725 -10511.725 -4950.6293 -58372.82 -527.91888 0 368300 -527.91888 -527.91888 -2501.5762 -3756.6381 5772.3096 -9520.4002 -527.91888 0 368400 -527.92048 -527.92048 -83092.04 -6274.5599 -58815.174 -184186.39 -527.92048 0 368500 -527.92051 -527.92051 -6114.691 -2453.9861 -1273.5069 -14616.58 -527.92051 0 368550 -527.92051 -527.92051 -6086.9631 -2336.8963 -1372.4864 -14551.506 -527.92051 0 Loop time of 2.67015 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 = -527.91886879 -527.920513178 -527.920513178 Force two-norm initial, final = 17.4647 12.0382 Force max component initial, final = 16.8419 11.4898 Final line search alpha, max atom move = 1.06242e-07 1.2207e-06 Iterations, force evaluations = 443 8517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1241 | 2.1241 | 2.1241 | 0.0 | 79.55 Neigh | 0.18384 | 0.18384 | 0.18384 | 0.0 | 6.88 Comm | 0.096167 | 0.096167 | 0.096167 | 0.0 | 3.60 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.0034606 | 0.0034606 | 0.0034606 | 0.0 | 0.13 Other | | 0.2625 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 544 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 : 368550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368550 -527.92936 -527.92936 -7621.8998 -2151.1549 -2707.0067 -18007.538 -527.92936 0 368600 -527.92937 -527.92937 38690.572 21048.372 10705.206 84318.138 -527.92937 0 368700 -527.9294 -527.9294 4492.9839 3190.3925 1478.3261 8810.2329 -527.9294 0 368800 -527.9295 -527.9295 -1017.1242 -310.52197 434.65397 -3175.5045 -527.9295 0 368900 -527.9295 -527.9295 -6002.3435 -2137.3065 -1653.9421 -14215.782 -527.9295 0 369000 -527.92951 -527.92951 -13.697404 449.60009 474.30824 -965.00054 -527.92951 0 369025 -527.92951 -527.92951 -5922.3645 -2177.729 -1556.9538 -14032.411 -527.92951 0 Loop time of 3.12024 on 1 procs for 475 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 = -527.92936474 -527.929505377 -527.929505377 Force two-norm initial, final = 14.7436 11.7067 Force max component initial, final = 14.2165 11.079 Final line search alpha, max atom move = 1.10181e-07 1.2207e-06 Iterations, force evaluations = 475 9437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4653 | 2.4653 | 2.4653 | 0.0 | 79.01 Neigh | 0.23449 | 0.23449 | 0.23449 | 0.0 | 7.52 Comm | 0.11272 | 0.11272 | 0.11272 | 0.0 | 3.61 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.00 Modify | 0.0040104 | 0.0040104 | 0.0040104 | 0.0 | 0.13 Other | | 0.3036 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 689 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 : 369025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369025 -527.94576 -527.94576 -5931.5706 -2178.5214 -1737.1318 -13879.059 -527.94576 0 369100 -527.94576 -527.94576 -5080.8871 -1888.6711 -1357.874 -11996.116 -527.94576 0 369200 -527.94576 -527.94576 -1121.6904 -129.29843 2.357385 -3238.1302 -527.94576 0 369300 -527.94576 -527.94576 -9016.0691 -3639.9272 -2712.2709 -20696.009 -527.94576 0 369400 -527.94576 -527.94576 -6764.6737 -2639.4602 -1938.8861 -15715.675 -527.94576 0 369500 -527.94577 -527.94577 -6342.4253 -2454.6049 -1796.5374 -14776.134 -527.94577 0 369504 -527.94577 -527.94577 -5998.6933 -2301.7728 -1678.3816 -14015.925 -527.94577 0 Loop time of 3.27935 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 = max force evaluations Energy initial, next-to-last, final = -527.945755554 -527.94576689 -527.94576689 Force two-norm initial, final = 11.6163 11.7661 Force max component initial, final = 10.9578 11.0659 Final line search alpha, max atom move = 1.10311e-07 1.22069e-06 Iterations, force evaluations = 479 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5559 | 2.5559 | 2.5559 | 0.0 | 77.94 Neigh | 0.27355 | 0.27355 | 0.27355 | 0.0 | 8.34 Comm | 0.12234 | 0.12234 | 0.12234 | 0.0 | 3.73 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.00 Modify | 0.0041676 | 0.0041676 | 0.0041676 | 0.0 | 0.13 Other | | 0.3233 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 793 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 : 369504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369504 -527.97165 -527.97165 -6257.6898 -2619.4786 -1958.9728 -14194.618 -527.97165 0 369567 -527.97165 -527.97165 -6406.2904 -2674.5034 -2021.7516 -14522.616 -527.97165 0 Loop time of 0.433542 on 1 procs for 63 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.971650471 -527.971651086 -527.971651086 Force two-norm initial, final = 11.9795 12.0287 Force max component initial, final = 11.207 11.4659 Final line search alpha, max atom move = 1.06464e-07 1.2207e-06 Iterations, force evaluations = 63 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33913 | 0.33913 | 0.33913 | 0.0 | 78.22 Neigh | 0.036509 | 0.036509 | 0.036509 | 0.0 | 8.42 Comm | 0.015997 | 0.015997 | 0.015997 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.12 Other | | 0.0414 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 114 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 : 369567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369567 -528.00458 -528.00458 -6719.5159 -2932.8716 -2346.5608 -14879.115 -528.00458 0 369600 -528.00459 -528.00459 -7090.1253 -148.02465 -5378.9482 -15743.403 -528.00459 0 369669 -528.00465 -528.00465 -6575.7605 -2915.8386 -2248.5197 -14562.923 -528.00465 0 Loop time of 0.697935 on 1 procs for 102 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.004583124 -528.004645135 -528.004645135 Force two-norm initial, final = 12.3842 12.1261 Force max component initial, final = 11.7474 11.4977 Final line search alpha, max atom move = 1.06165e-07 1.22065e-06 Iterations, force evaluations = 102 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54739 | 0.54739 | 0.54739 | 0.0 | 78.43 Neigh | 0.055312 | 0.055312 | 0.055312 | 0.0 | 7.93 Comm | 0.025651 | 0.025651 | 0.025651 | 0.0 | 3.68 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.13 Other | | 0.06865 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 162 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 : 369669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369669 -528.04102 -528.04102 15363.532 8743.4461 2776.239 34570.912 -528.04102 0 369700 -528.04137 -528.04137 -173451.06 74148.894 -212341.66 -382160.41 -528.04137 0 369800 -528.04198 -528.04198 -13083.32 -11796.663 901.48353 -28354.782 -528.04198 0 369818 -528.04201 -528.04201 -23841.197 -10109.212 -9149.8256 -52264.552 -528.04201 0 Loop time of 0.89283 on 1 procs for 149 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.041020633 -528.042012228 -528.042012228 Force two-norm initial, final = 29.9649 47.2415 Force max component initial, final = 27.2944 41.2639 Final line search alpha, max atom move = 5.91657e-08 2.4414e-06 Iterations, force evaluations = 149 2741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69371 | 0.69371 | 0.69371 | 0.0 | 77.70 Neigh | 0.078812 | 0.078812 | 0.078812 | 0.0 | 8.83 Comm | 0.033057 | 0.033057 | 0.033057 | 0.0 | 3.70 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.12 Other | | 0.08611 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 235 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 : 369818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369818 -528.429 -528.429 -3850081.5 -2211900.9 -901151.75 -8437191.7 -528.429 0 369900 -528.70556 -528.70556 -161316.12 -71266.785 -54441.685 -358239.91 -528.70556 0 370000 -528.73416 -528.73416 811389.83 -240017.82 903244.7 1770942.6 -528.73416 0 370100 -529.07949 -529.07949 -61238.505 -95503.945 46514.555 -134726.13 -529.07949 0 370200 -529.08141 -529.08141 -17510.391 -24834.756 11056.921 -38753.337 -529.08141 0 370300 -529.08147 -529.08147 -4316.9125 3816.6693 -7445.1704 -9322.2364 -529.08147 0 370370 -529.08156 -529.08156 -22250.497 -6302.2891 -11441.857 -49007.346 -529.08156 0 Loop time of 3.1572 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 = -528.428996571 -529.081557355 -529.081557355 Force two-norm initial, final = 7238.55 41.2534 Force max component initial, final = 6661.38 38.6921 Final line search alpha, max atom move = 6.30984e-08 2.44141e-06 Iterations, force evaluations = 552 9530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4457 | 2.4457 | 2.4457 | 0.0 | 77.46 Neigh | 0.28374 | 0.28374 | 0.28374 | 0.0 | 8.99 Comm | 0.11703 | 0.11703 | 0.11703 | 0.0 | 3.71 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.0041938 | 0.0041938 | 0.0041938 | 0.0 | 0.13 Other | | 0.3065 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 840 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 : 370370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370370 -529.0788 -529.0788 3622469.4 2250494.2 573658.58 8043255.6 -529.0788 0 370400 -529.11222 -529.11222 -3081529.7 -995003.77 -1457100 -6792485.3 -529.11222 0 370500 -529.95765 -529.95765 -259071.57 -61857.278 -144189.33 -571168.11 -529.95765 0 370600 -529.96034 -529.96034 -132543.17 -69921.667 -34639.573 -293068.26 -529.96034 0 370700 -529.96071 -529.96071 -20901.387 -9760.2939 -6993.1404 -45950.727 -529.96071 0 370749 -529.96071 -529.96071 -2982.4159 -1533.4315 -1105.523 -6308.2931 -529.96071 0 Loop time of 2.21185 on 1 procs for 379 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.078797704 -529.960709875 -529.960709875 Force two-norm initial, final = 8023.64 7.58792 Force max component initial, final = 6349.8 4.98006 Final line search alpha, max atom move = 2.45118e-07 1.2207e-06 Iterations, force evaluations = 379 6233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6805 | 1.6805 | 1.6805 | 0.0 | 75.98 Neigh | 0.22437 | 0.22437 | 0.22437 | 0.0 | 10.14 Comm | 0.084691 | 0.084691 | 0.084691 | 0.0 | 3.83 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.0028613 | 0.0028613 | 0.0028613 | 0.0 | 0.13 Other | | 0.2194 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 628 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 : 370749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370749 -528.03485 -528.03485 -1178.0719 41.650946 -859.35004 -2716.5165 -528.03485 0 370800 -528.03485 -528.03485 -999.16959 -363.38886 -305.407 -2328.7129 -528.03485 0 370900 -528.03485 -528.03485 -6510.0075 -2834.1953 -2178.7488 -14517.078 -528.03485 0 371000 -528.03485 -528.03485 -778.95032 -286.15995 -208.74861 -1841.9424 -528.03485 0 371100 -528.03485 -528.03485 511.09438 287.36874 234.67919 1011.2352 -528.03485 0 371174 -528.03485 -528.03485 -6510.0732 -2834.29 -2178.8401 -14517.09 -528.03485 0 Loop time of 2.95705 on 1 procs for 425 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 = -528.034848402 -528.034852208 -528.034852208 Force two-norm initial, final = 4.33037 12.0802 Force max component initial, final = 2.14449 11.4602 Final line search alpha, max atom move = 1.06517e-07 1.2207e-06 Iterations, force evaluations = 425 8510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2389 | 2.2389 | 2.2389 | 0.0 | 75.71 Neigh | 0.3075 | 0.3075 | 0.3075 | 0.0 | 10.40 Comm | 0.12146 | 0.12146 | 0.12146 | 0.0 | 4.11 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.0037935 | 0.0037935 | 0.0037935 | 0.0 | 0.13 Other | | 0.2853 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 891 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 : 371174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371174 -527.98631 -527.98631 -6219.4112 -2414.8912 -2246.103 -13997.239 -527.98631 0 371200 -527.98631 -527.98631 -5034.8672 -10059.339 6442.5675 -11487.83 -527.98631 0 371300 -527.98631 -527.98631 -857.42737 -247.41205 -197.05455 -2127.8155 -527.98631 0 371400 -527.98632 -527.98632 -8912.4828 -4054.7633 -2726.8206 -19955.864 -527.98632 0 371500 -527.98632 -527.98632 -5652.5546 -2182.0339 -2038.8714 -12736.759 -527.98632 0 371600 -527.98645 -527.98645 650.50423 -1339.9872 2099.4088 1192.091 -527.98645 0 371658 -527.98645 -527.98645 -322.49427 -2253.4847 2251.3981 -965.39626 -527.98645 0 Loop time of 3.61091 on 1 procs for 484 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.986305544 -527.986450406 -527.986450446 Force two-norm initial, final = 11.6229 3.2542 Force max component initial, final = 11.0498 1.77896 Final line search alpha, max atom move = 5.54353e-07 9.8617e-07 Iterations, force evaluations = 484 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8644 | 2.8644 | 2.8644 | 0.0 | 79.32 Neigh | 0.22945 | 0.22945 | 0.22945 | 0.0 | 6.35 Comm | 0.13096 | 0.13096 | 0.13096 | 0.0 | 3.63 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.00 Modify | 0.0047894 | 0.0047894 | 0.0047894 | 0.0 | 0.13 Other | | 0.3813 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 619 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371658 -527.91256 -527.91256 40.020416 -1846.3349 2265.7668 -299.37065 -527.91256 0 371700 -527.91256 -527.91256 -6333.8562 -2818.0079 -1820.7821 -14362.778 -527.91256 0 371800 -527.91256 -527.91256 -6794.0267 -2856.2333 -2161.5077 -15364.339 -527.91256 0 371893 -527.91256 -527.91256 -811.50801 -195.09915 -106.41692 -2133.008 -527.91256 0 Loop time of 1.69689 on 1 procs for 235 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 = -527.912557773 -527.912564105 -527.912564105 Force two-norm initial, final = 2.9211 2.15806 Force max component initial, final = 1.78867 1.68386 Final line search alpha, max atom move = 3.62468e-07 6.10347e-07 Iterations, force evaluations = 235 5034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3204 | 1.3204 | 1.3204 | 0.0 | 77.82 Neigh | 0.14505 | 0.14505 | 0.14505 | 0.0 | 8.55 Comm | 0.061992 | 0.061992 | 0.061992 | 0.0 | 3.65 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.0022585 | 0.0022585 | 0.0022585 | 0.0 | 0.13 Other | | 0.1671 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 386 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 : 371893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371893 -527.81555 -527.81555 -439.86144 121.20137 -56.590819 -1384.1949 -527.81555 0 371900 -527.81555 -527.81555 -494.82297 -338.23129 367.89529 -1514.1329 -527.81555 0 372000 -527.81555 -527.81555 -992.20812 -239.39384 -129.89229 -2607.3382 -527.81555 0 372100 -527.81555 -527.81555 -625.30733 -76.995774 -3.5495955 -1795.3766 -527.81555 0 372200 -527.81555 -527.81555 -1186.4769 -326.58345 -196.45096 -3036.3964 -527.81555 0 372300 -527.81555 -527.81555 -928.88565 -212.68113 -108.51702 -2465.4588 -527.81555 0 372351 -527.81555 -527.81555 -1125.0779 -299.99458 -176.10605 -2899.1331 -527.81555 0 Loop time of 3.42729 on 1 procs for 458 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.815551602 -527.815553945 -527.815553945 Force two-norm initial, final = 1.5681 2.5917 Force max component initial, final = 1.09273 2.28867 Final line search alpha, max atom move = 2.65568e-07 6.07797e-07 Iterations, force evaluations = 458 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6791 | 2.6791 | 2.6791 | 0.0 | 78.17 Neigh | 0.29117 | 0.29117 | 0.29117 | 0.0 | 8.50 Comm | 0.1244 | 0.1244 | 0.1244 | 0.0 | 3.63 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.00 Modify | 0.0042474 | 0.0042474 | 0.0042474 | 0.0 | 0.12 Other | | 0.3283 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 862 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 : 372351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372351 -527.69738 -527.69738 -802.85055 -169.26957 -146.15394 -2093.1282 -527.69738 0 372371 -527.69738 -527.69738 -514.91092 -176.31881 92.721394 -1461.1353 -527.69738 0 Loop time of 0.132961 on 1 procs for 20 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 = -527.69737608 -527.697376108 -527.697376108 Force two-norm initial, final = 1.93406 2.29833 Force max component initial, final = 1.65238 1.15347 Final line search alpha, max atom move = 5.29145e-07 6.10351e-07 Iterations, force evaluations = 20 433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10393 | 0.10393 | 0.10393 | 0.0 | 78.17 Neigh | 0.011294 | 0.011294 | 0.011294 | 0.0 | 8.49 Comm | 0.0049047 | 0.0049047 | 0.0049047 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.12 Other | | 0.01267 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 36 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 : 372371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372371 -527.54098 -527.54098 -150686.24 -263552.87 -135636.48 -52869.371 -527.54098 0 372400 -527.5597 -527.5597 -207935.61 -190000.2 -189209.68 -244596.96 -527.5597 0 372500 -527.57162 -527.57162 -26003.704 -11683.64 -12145.315 -54182.155 -527.57162 0 372600 -528.61381 -528.61381 29357.009 -29104.942 119578.24 -2402.2767 -528.61381 0 372700 -529.59026 -529.59026 16903.413 77172.604 56079.871 -82542.237 -529.59026 0 372728 -529.59066 -529.59066 -35059.25 -130439.54 7620.2573 17641.533 -529.59066 0 Loop time of 1.98605 on 1 procs for 357 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.540979901 -529.590663654 -529.590663654 Force two-norm initial, final = 240.34 127.217 Force max component initial, final = 208.057 103.278 Final line search alpha, max atom move = 1.89113e-07 1.95312e-05 Iterations, force evaluations = 357 6100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5633 | 1.5633 | 1.5633 | 0.0 | 78.71 Neigh | 0.14919 | 0.14919 | 0.14919 | 0.0 | 7.51 Comm | 0.073005 | 0.073005 | 0.073005 | 0.0 | 3.68 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.0024984 | 0.0024984 | 0.0024984 | 0.0 | 0.13 Other | | 0.198 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 446 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 : 372728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372728 -527.49793 -527.49793 -2017337.9 -180996.75 -1430278.6 -4440738.4 -527.49793 0 372800 -529.285 -529.285 -89473.512 -44670.604 -50728.319 -173021.61 -529.285 0 372900 -529.28757 -529.28757 -101076.96 -54656.898 -49190.347 -199383.64 -529.28757 0 373000 -529.28984 -529.28984 4503.9966 -132455.86 112594.24 33373.617 -529.28984 0 373100 -529.29077 -529.29077 -25368.19 -24581.077 -18530.633 -32992.861 -529.29077 0 373200 -529.29095 -529.29095 -13117.106 -16738.752 -16611.35 -6001.2168 -529.29095 0 373300 -529.29113 -529.29113 -13111.813 -16714.653 -16587.558 -6033.2279 -529.29113 0 373301 -529.29113 -529.29113 -3018.8485 -12729.098 -12576.197 16248.749 -529.29113 0 Loop time of 3.18461 on 1 procs for 573 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.497933366 -529.291134336 -529.291134618 Force two-norm initial, final = 9859.28 19.4261 Force max component initial, final = 4999.84 12.9092 Final line search alpha, max atom move = 1.83788e-07 2.37255e-06 Iterations, force evaluations = 573 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5645 | 2.5645 | 2.5645 | 0.0 | 80.53 Neigh | 0.17606 | 0.17606 | 0.17606 | 0.0 | 5.53 Comm | 0.11454 | 0.11454 | 0.11454 | 0.0 | 3.60 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.00 Modify | 0.004163 | 0.004163 | 0.004163 | 0.0 | 0.13 Other | | 0.3252 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 520 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 : 373301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373301 -521.3487 -521.3487 15035743 2291077.4 10853839 31962312 -521.3487 0 373400 -525.12132 -525.12132 -169360.89 -64954.824 -114749.87 -328377.96 -525.12132 0 373500 -525.13618 -525.13618 1727.547 -1852.0475 -19103.246 26137.934 -525.13618 0 373600 -525.1365 -525.1365 4292.381 -9823.6163 4051.7994 18648.96 -525.1365 0 373700 -525.13665 -525.13665 -15683.662 -18435.43 -4812.7567 -23802.801 -525.13665 0 373800 -525.13706 -525.13706 1282.555 -2009.4164 806.42832 5050.6532 -525.13706 0 373895 -529.61776 -529.61776 -116655.42 -148250.62 45045.886 -246761.53 -529.61776 0 Loop time of 3.03571 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 = max force evaluations Energy initial, next-to-last, final = -521.348704706 -529.617569168 -529.61776233 Force two-norm initial, final = 28407.5 373.076 Force max component initial, final = 25395.4 195.503 Final line search alpha, max atom move = 1.51672e-08 2.96522e-06 Iterations, force evaluations = 594 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.435 | 2.435 | 2.435 | 0.0 | 80.21 Neigh | 0.18706 | 0.18706 | 0.18706 | 0.0 | 6.16 Comm | 0.10915 | 0.10915 | 0.10915 | 0.0 | 3.60 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.0038865 | 0.0038865 | 0.0038865 | 0.0 | 0.13 Other | | 0.3005 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 574 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 : 373895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373895 -523.68755 -523.68755 -269661.15 -156636.94 -64425.248 -587921.25 -523.68755 0 373900 -523.68764 -523.68764 -69355.823 -38646.607 -24355.209 -145065.65 -523.68764 0 374000 -525.32691 -525.32691 -7411.9546 -6654.2878 -6278.4813 -9303.0946 -525.32691 0 374100 -525.32696 -525.32696 -6429.4726 -6237.4997 -5918.4523 -7132.4657 -525.32696 0 374200 -525.32705 -525.32705 -16754.215 -10635.559 -9702.695 -29924.392 -525.32705 0 374300 -525.32724 -525.32724 287.8297 -3406.3759 -3446.6326 7716.4976 -525.32724 0 374400 -525.32733 -525.32733 -27189.624 -15101.208 -13524.552 -52943.112 -525.32733 0 374414 -525.32734 -525.32734 1317.0602 -2953.578 -3094.0003 9998.7591 -525.32734 0 Loop time of 3.04801 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 = max force evaluations Energy initial, next-to-last, final = -523.687552829 -525.327334562 -525.327336033 Force two-norm initial, final = 498.778 32.9413 Force max component initial, final = 466.028 17.0805 Final line search alpha, max atom move = 2.91508e-08 4.97911e-07 Iterations, force evaluations = 519 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3673 | 2.3673 | 2.3673 | 0.0 | 77.67 Neigh | 0.27616 | 0.27616 | 0.27616 | 0.0 | 9.06 Comm | 0.11253 | 0.11253 | 0.11253 | 0.0 | 3.69 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.00 Modify | 0.0036519 | 0.0036519 | 0.0036519 | 0.0 | 0.12 Other | | 0.2883 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 865 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 : 374414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374414 -525.16045 -525.16045 1677.0314 -3291.9682 -3008.4992 11331.562 -525.16045 0 374500 -525.16079 -525.16079 -35571.413 -18949.123 -16887.82 -70877.295 -525.16079 0 374600 -525.16101 -525.16101 -29774.813 -16495.071 -14776.368 -58053.001 -525.16101 0 374700 -525.31458 -525.31458 -68708.139 -28831.785 -27543.87 -149748.76 -525.31458 0 374800 -525.31588 -525.31588 -9315.2787 -6120.2831 -5997.2665 -15828.287 -525.31588 0 374900 -525.31591 -525.31591 -33252.489 -16685.047 -14612.833 -68459.589 -525.31591 0 374925 -525.31591 -525.31591 -9496.2507 -6514.7248 -5985.6707 -15988.357 -525.31591 0 Loop time of 3.13065 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.160450523 -525.315914076 -525.31591422 Force two-norm initial, final = 33.247 15.9507 Force max component initial, final = 17.0805 12.6537 Final line search alpha, max atom move = 5.35197e-08 6.77224e-07 Iterations, force evaluations = 511 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4522 | 2.4522 | 2.4522 | 0.0 | 78.33 Neigh | 0.2563 | 0.2563 | 0.2563 | 0.0 | 8.19 Comm | 0.11477 | 0.11477 | 0.11477 | 0.0 | 3.67 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.003916 | 0.003916 | 0.003916 | 0.0 | 0.13 Other | | 0.3034 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 775 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 : 374925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374925 -525.29293 -525.29293 -9452.7197 -6508.3389 -6012.613 -15837.207 -525.29293 0 375000 -525.29294 -525.29294 -8864.25 -6265.7409 -5779.4214 -14547.588 -525.29294 0 375093 -525.29295 -525.29295 -8152.0707 -5957.002 -5514.9121 -12984.298 -525.29295 0 Loop time of 1.02554 on 1 procs for 168 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.292931916 -525.292952225 -525.292952225 Force two-norm initial, final = 15.8681 15.1281 Force max component initial, final = 12.5388 10.28 Final line search alpha, max atom move = 1.18746e-07 1.2207e-06 Iterations, force evaluations = 168 3400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82244 | 0.82244 | 0.82244 | 0.0 | 80.20 Neigh | 0.063487 | 0.063487 | 0.063487 | 0.0 | 6.19 Comm | 0.036856 | 0.036856 | 0.036856 | 0.0 | 3.59 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.0013275 | 0.0013275 | 0.0013275 | 0.0 | 0.13 Other | | 0.1014 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 196 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 : 375093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375093 -525.13567 -525.13567 -7716.6253 -6185.2742 -5336.8887 -11627.713 -525.13567 0 375100 -525.13567 -525.13567 -8612.7363 -6267.4201 -5964.8734 -13605.916 -525.13567 0 375102 -525.13567 -525.13567 -8612.7275 -6267.4163 -5964.8702 -13605.896 -525.13567 0 Loop time of 0.0602169 on 1 procs for 9 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.13566987 -525.135670655 -525.135670655 Force two-norm initial, final = 14.4908 15.4454 Force max component initial, final = 9.20594 10.7721 Final line search alpha, max atom move = 1.13321e-07 1.2207e-06 Iterations, force evaluations = 9 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046765 | 0.046765 | 0.046765 | 0.0 | 77.66 Neigh | 0.0052669 | 0.0052669 | 0.0052669 | 0.0 | 8.75 Comm | 0.0022032 | 0.0022032 | 0.0022032 | 0.0 | 3.66 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.12 Other | | 0.005888 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3442 ave 3442 max 3442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 16 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375102 -524.99809 -524.99809 -8163.3926 -6335.9998 -5805.7176 -12348.46 -524.99809 0 375127 -524.99809 -524.99809 -9425.3966 -6826.7389 -6309.2958 -15140.155 -524.99809 0 Loop time of 0.155692 on 1 procs for 25 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 = -524.998089065 -524.998091689 -524.998091689 Force two-norm initial, final = 14.8039 16.0047 Force max component initial, final = 9.77658 11.9868 Final line search alpha, max atom move = 1.01837e-07 1.2207e-06 Iterations, force evaluations = 25 497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12129 | 0.12129 | 0.12129 | 0.0 | 77.90 Neigh | 0.01303 | 0.01303 | 0.01303 | 0.0 | 8.37 Comm | 0.0057111 | 0.0057111 | 0.0057111 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.13 Other | | 0.01545 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 38 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 : 375127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375127 -524.88869 -524.88869 -8969.6418 -6682.9447 -6174.1426 -14051.838 -524.88869 0 375200 -524.88872 -524.88872 -7427.1175 -6002.592 -5608.2201 -10670.54 -524.88872 0 375300 -524.88882 -524.88882 -10015.379 -7070.195 -6515.6222 -16460.32 -524.88882 0 375400 -524.88894 -524.88894 12259.059 2472.1632 1676.9125 32628.101 -524.88894 0 375500 -524.88908 -524.88908 -9618.4697 -6798.6171 -6291.4677 -15765.324 -524.88908 0 375600 -524.8891 -524.8891 -1797.0635 -3457.6202 -3431.959 1498.3887 -524.8891 0 375631 -524.8891 -524.8891 -3418.9726 -4149.2892 -4018.8716 -2088.7571 -524.8891 0 Loop time of 3.715 on 1 procs for 504 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.888692275 -524.889103648 -524.88910373 Force two-norm initial, final = 15.3497 5.63054 Force max component initial, final = 11.1252 3.28499 Final line search alpha, max atom move = 4.52151e-08 1.48531e-07 Iterations, force evaluations = 504 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.936 | 2.936 | 2.936 | 0.0 | 79.03 Neigh | 0.23924 | 0.23924 | 0.23924 | 0.0 | 6.44 Comm | 0.12625 | 0.12625 | 0.12625 | 0.0 | 3.40 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.00 Modify | 0.020381 | 0.020381 | 0.020381 | 0.0 | 0.55 Other | | 0.393 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 612 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 : 375631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375631 -524.81509 -524.81509 -2969.8277 -3840.1103 -3835.3995 -1233.9733 -524.81509 0 375700 -524.81522 -524.81522 -22806.762 -12096.267 -10718.398 -45605.621 -524.81522 0 375800 -524.81524 -524.81524 -2755.4907 -3497.7637 -3397.4773 -1371.2313 -524.81524 0 375900 -524.81526 -524.81526 -9742.2352 -6454.8786 -5900.1655 -16871.661 -524.81526 0 376000 -524.81529 -524.81529 -15614.328 -8917.3485 -7979.8371 -29945.798 -524.81529 0 376040 -524.8153 -524.8153 -9218.1026 -6171.5826 -5647.1673 -15835.558 -524.8153 0 Loop time of 3.12075 on 1 procs for 409 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.815092237 -524.815295215 -524.815295215 Force two-norm initial, final = 5.37671 15.8938 Force max component initial, final = 3.04007 12.5358 Final line search alpha, max atom move = 9.7377e-08 1.2207e-06 Iterations, force evaluations = 409 8466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4882 | 2.4882 | 2.4882 | 0.0 | 79.73 Neigh | 0.16442 | 0.16442 | 0.16442 | 0.0 | 5.27 Comm | 0.10153 | 0.10153 | 0.10153 | 0.0 | 3.25 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.0037351 | 0.0037351 | 0.0037351 | 0.0 | 0.12 Other | | 0.3628 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 470 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 : 376040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376040 -524.77731 -524.77731 -9479.4683 -6377.1151 -6383.7613 -15677.529 -524.77731 0 376100 -524.77732 -524.77732 -8963.1126 -6418.5108 -5923.9695 -14546.857 -524.77732 0 376200 -524.77734 -524.77734 -241.82333 -2681.9012 -2751.8936 4708.3248 -524.77734 0 376300 -524.77738 -524.77738 -10031.945 -6858.9446 -6289.5247 -16947.366 -524.77738 0 376400 -524.78275 -524.78275 238.41143 -33.165129 34.135607 714.26382 -524.78275 0 376500 -524.78276 -524.78276 -7682.5696 -3375.1302 -2878.4434 -16794.135 -524.78276 0 376539 -524.78276 -524.78276 -8082.2429 -3545.6699 -3023.424 -17677.635 -524.78276 0 Loop time of 3.80679 on 1 procs for 499 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.777308268 -524.782758069 -524.782758182 Force two-norm initial, final = 16.0287 15.2356 Force max component initial, final = 12.4108 13.9713 Final line search alpha, max atom move = 5.38545e-08 7.5242e-07 Iterations, force evaluations = 499 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.972 | 2.972 | 2.972 | 0.0 | 78.07 Neigh | 0.308 | 0.308 | 0.308 | 0.0 | 8.09 Comm | 0.12216 | 0.12216 | 0.12216 | 0.0 | 3.21 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.004405 | 0.004405 | 0.004405 | 0.0 | 0.12 Other | | 0.4002 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 745 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 : 376539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376539 -524.52141 -524.52141 -2517565.7 -6020323.3 -4749.4008 -1527624.2 -524.52141 0 376600 -524.92772 -524.92772 -121079.16 -38868.725 -73181.221 -251187.55 -524.92772 0 376700 -524.92886 -524.92886 4488.452 20982.124 -7945.9253 429.1579 -524.92886 0 376800 -524.92899 -524.92899 2094.648 1098.9957 215.94389 4969.0044 -524.92899 0 376900 -524.92904 -524.92904 -12499.1 -4928.1669 -5293.0709 -27276.062 -524.92904 0 377000 -524.92905 -524.92905 -8297.5123 -3875.4935 -3219.2744 -17797.769 -524.92905 0 377063 -524.92905 -524.92905 -8299.398 -3876.8297 -3219.5113 -17801.853 -524.92905 0 Loop time of 3.69849 on 1 procs for 524 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.521412674 -524.929047569 -524.929047569 Force two-norm initial, final = 4941.03 15.3807 Force max component initial, final = 4759.51 14.0691 Final line search alpha, max atom move = 8.67647e-08 1.2207e-06 Iterations, force evaluations = 524 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8957 | 2.8957 | 2.8957 | 0.0 | 78.29 Neigh | 0.26994 | 0.26994 | 0.26994 | 0.0 | 7.30 Comm | 0.1674 | 0.1674 | 0.1674 | 0.0 | 4.53 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.0044098 | 0.0044098 | 0.0044098 | 0.0 | 0.12 Other | | 0.361 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 711 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 : 377063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377063 -524.80691 -524.80691 -7591.5496 -1898.8365 -3266.6921 -17609.12 -524.80691 0 377100 -524.80692 -524.80692 45114.502 -10892.108 47575.981 98659.634 -524.80692 0 377200 -524.80713 -524.80713 -7877.4021 -4189.0248 -1247.2398 -18195.942 -524.80713 0 377300 -524.80861 -524.80861 -25.539349 -6709.5972 7142.4474 -509.46825 -524.80861 0 377400 -524.80868 -524.80868 171139.85 -2609.7094 138708.22 377321.03 -524.80868 0 377500 -524.80989 -524.80989 -6074.4626 -2614.1032 -1803.5551 -13805.73 -524.80989 0 377575 -524.8099 -524.8099 -6499.0336 -2203.7707 -2712.1842 -14581.146 -524.8099 0 Loop time of 3.54811 on 1 procs for 512 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.806906229 -524.809896244 -524.80989627 Force two-norm initial, final = 14.994 12.6424 Force max component initial, final = 13.9175 11.5266 Final line search alpha, max atom move = 4.41936e-07 5.09402e-06 Iterations, force evaluations = 512 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8747 | 2.8747 | 2.8747 | 0.0 | 81.02 Neigh | 0.19676 | 0.19676 | 0.19676 | 0.0 | 5.55 Comm | 0.13103 | 0.13103 | 0.13103 | 0.0 | 3.69 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.00 Modify | 0.0044208 | 0.0044208 | 0.0044208 | 0.0 | 0.12 Other | | 0.3412 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 550 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 : 377575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377575 -524.87441 -524.87441 -6864.7343 -2442.5782 -2839.6156 -15312.009 -524.87441 0 377600 -524.87442 -524.87442 -7548.6295 -12863.149 7137.1663 -16919.906 -524.87442 0 377700 -526.83637 -526.83637 118.7831 -1957.9651 -239.21811 2553.5325 -526.83637 0 377800 -526.8364 -526.8364 -74728.418 -29779.019 -31112.203 -163294.03 -526.8364 0 377900 -526.83645 -526.83645 -2623.3459 -2154.9459 -2192.8082 -3522.2836 -526.83645 0 377903 -526.83645 -526.83645 -2623.1364 -2154.8518 -2192.7375 -3521.8199 -526.83645 0 Loop time of 2.10931 on 1 procs for 328 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.874413186 -526.836454563 -526.836454563 Force two-norm initial, final = 13.1684 4.53049 Force max component initial, final = 12.1042 2.7857 Final line search alpha, max atom move = 2.19098e-07 6.10341e-07 Iterations, force evaluations = 328 6487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6894 | 1.6894 | 1.6894 | 0.0 | 80.09 Neigh | 0.13307 | 0.13307 | 0.13307 | 0.0 | 6.31 Comm | 0.075432 | 0.075432 | 0.075432 | 0.0 | 3.58 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Modify | 0.0027788 | 0.0027788 | 0.0027788 | 0.0 | 0.13 Other | | 0.2085 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 383 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 : 377903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377903 -526.93419 -526.93419 -3061.5916 -2321.6309 -2354.1458 -4508.9981 -526.93419 0 378000 -526.9342 -526.9342 -3180.8001 -3012.1346 -1742.3596 -4787.906 -526.9342 0 378100 -526.93431 -526.93431 5753.0126 -2407.793 4921.6086 14745.222 -526.93431 0 378200 -526.93439 -526.93439 -6778.6708 -3796.7683 -3644.015 -12895.229 -526.93439 0 378300 -526.93448 -526.93448 5325.9865 -6119.2431 8596.5353 13500.667 -526.93448 0 378400 -526.93562 -526.93562 -8801.0112 -1117.8555 -6882.3474 -18402.831 -526.93562 0 378414 -526.93562 -526.93562 -2356.6304 -2988.5823 232.19622 -4313.5049 -526.93562 0 Loop time of 3.31713 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.934188236 -526.935617889 -526.935617889 Force two-norm initial, final = 5.00322 4.95576 Force max component initial, final = 3.56735 3.41125 Final line search alpha, max atom move = 1.76713e-07 6.02814e-07 Iterations, force evaluations = 511 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6588 | 2.6588 | 2.6588 | 0.0 | 80.15 Neigh | 0.20091 | 0.20091 | 0.20091 | 0.0 | 6.06 Comm | 0.11901 | 0.11901 | 0.11901 | 0.0 | 3.59 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.004442 | 0.004442 | 0.004442 | 0.0 | 0.13 Other | | 0.3339 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 557 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 : 378414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378414 -527.06338 -527.06338 -2786.59 -2934.7379 43.688513 -5468.7204 -527.06338 0 378500 -527.06338 -527.06338 -301.15794 -1159.0601 191.74177 63.844535 -527.06338 0 378600 -527.06352 -527.06352 -2463.7743 -2796.3812 241.17921 -4836.1208 -527.06352 0 Loop time of 1.29803 on 1 procs for 186 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.063375541 -527.063524265 -527.063524265 Force two-norm initial, final = 5.47425 4.98303 Force max component initial, final = 4.3251 3.82469 Final line search alpha, max atom move = 1.59582e-07 6.10352e-07 Iterations, force evaluations = 186 3739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0225 | 1.0225 | 1.0225 | 0.0 | 78.77 Neigh | 0.095154 | 0.095154 | 0.095154 | 0.0 | 7.33 Comm | 0.047677 | 0.047677 | 0.047677 | 0.0 | 3.67 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.0016756 | 0.0016756 | 0.0016756 | 0.0 | 0.13 Other | | 0.131 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 255 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 : 378600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378600 -527.2136 -527.2136 -2876.3198 -2553.7608 24.430633 -6099.6291 -527.2136 0 378700 -527.2136 -527.2136 -1984.5601 -534.66332 -1367.0947 -4051.9222 -527.2136 0 378800 -527.21362 -527.21362 -2443.7309 -1248.2148 -987.09562 -5095.8823 -527.21362 0 378815 -527.21362 -527.21362 -2443.5898 -1247.97 -987.20517 -5095.5941 -527.21362 0 Loop time of 1.4966 on 1 procs for 215 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.213595459 -527.213616958 -527.213616958 Force two-norm initial, final = 5.59672 4.5105 Force max component initial, final = 4.82395 4.02989 Final line search alpha, max atom move = 1.51456e-07 6.10351e-07 Iterations, force evaluations = 215 4446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1718 | 1.1718 | 1.1718 | 0.0 | 78.30 Neigh | 0.1224 | 0.1224 | 0.1224 | 0.0 | 8.18 Comm | 0.054198 | 0.054198 | 0.054198 | 0.0 | 3.62 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.0019295 | 0.0019295 | 0.0019295 | 0.0 | 0.13 Other | | 0.1463 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 349 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 : 378815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378815 -527.37774 -527.37774 -2843.177 -887.95879 -1209.8049 -6431.7673 -527.37774 0 378900 -527.37774 -527.37774 -2278.1263 -879.86687 -772.21374 -5182.2984 -527.37774 0 379000 -527.37774 -527.37774 -36238.085 -16026.561 -12510.336 -80177.357 -527.37774 0 379029 -527.37775 -527.37775 -1330.8177 -1833.973 854.12103 -3012.6011 -527.37775 0 Loop time of 1.54609 on 1 procs for 214 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.377736167 -527.377747145 -527.377747145 Force two-norm initial, final = 5.36308 4.11801 Force max component initial, final = 5.08661 2.38254 Final line search alpha, max atom move = 2.5603e-07 6.10001e-07 Iterations, force evaluations = 214 4589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2016 | 1.2016 | 1.2016 | 0.0 | 77.72 Neigh | 0.13763 | 0.13763 | 0.13763 | 0.0 | 8.90 Comm | 0.056634 | 0.056634 | 0.056634 | 0.0 | 3.66 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.0018885 | 0.0018885 | 0.0018885 | 0.0 | 0.12 Other | | 0.1483 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 385 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 : 379029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379029 -527.54753 -527.54753 -1746.6387 -1441.9359 657.86145 -4455.8416 -527.54753 0 379092 -527.54753 -527.54753 -2998.1463 -2253.3501 597.11904 -7338.2077 -527.54753 0 Loop time of 0.448291 on 1 procs for 63 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 = -527.54752845 -527.547530515 -527.547530515 Force two-norm initial, final = 4.69187 6.1882 Force max component initial, final = 3.52393 5.80348 Final line search alpha, max atom move = 9.08432e-08 5.27206e-07 Iterations, force evaluations = 63 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35706 | 0.35706 | 0.35706 | 0.0 | 79.65 Neigh | 0.030529 | 0.030529 | 0.030529 | 0.0 | 6.81 Comm | 0.015952 | 0.015952 | 0.015952 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.13 Other | | 0.04418 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 88 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 : 379092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379092 -527.7151 -527.7151 -3513.4006 -1938.6474 451.25688 -9052.8113 -527.7151 0 379100 -527.7151 -527.7151 -756.78986 -668.45675 1346.3196 -2948.2325 -527.7151 0 379200 -527.7151 -527.7151 -10130.594 -6324.3484 -314.07311 -23753.361 -527.7151 0 379300 -527.7151 -527.7151 -2105.3136 -278.25268 -157.15037 -5880.5378 -527.7151 0 379400 -527.71521 -527.71521 -110805.82 7928.3686 -96423.63 -243922.2 -527.71521 0 379500 -527.7153 -527.7153 -1510.7538 -221.28604 -1.3720093 -4309.6035 -527.7153 0 379583 -527.7153 -527.7153 1223.9513 -592.64966 2587.4197 1677.0838 -527.7153 0 Loop time of 3.40305 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.71509941 -527.715301136 -527.715301148 Force two-norm initial, final = 7.39125 3.62406 Force max component initial, final = 7.15948 2.0463 Final line search alpha, max atom move = 3.48491e-07 7.13117e-07 Iterations, force evaluations = 491 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6811 | 2.6811 | 2.6811 | 0.0 | 78.79 Neigh | 0.26349 | 0.26349 | 0.26349 | 0.0 | 7.74 Comm | 0.12235 | 0.12235 | 0.12235 | 0.0 | 3.60 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.0043859 | 0.0043859 | 0.0043859 | 0.0 | 0.13 Other | | 0.3316 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 751 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 : 379583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379583 -527.87306 -527.87306 648.70464 -326.80049 2551.8234 -278.90903 -527.87306 0 379600 -527.87306 -527.87306 -8972.2495 -2474.7733 -3028.0296 -21413.946 -527.87306 0 379700 -527.87308 -527.87308 -5841.2484 -278.57532 -2934.9246 -14310.245 -527.87308 0 379800 -527.8731 -527.8731 -34407.335 -45048.33 20840.675 -79014.351 -527.8731 0 379847 -527.87312 -527.87312 -9535.2915 -3434.3865 -2477.9634 -22693.525 -527.87312 0 Loop time of 1.65913 on 1 procs for 264 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.873060399 -527.873120752 -527.873120752 Force two-norm initial, final = 3.35088 18.4195 Force max component initial, final = 2.01824 17.9488 Final line search alpha, max atom move = 6.80105e-08 1.2207e-06 Iterations, force evaluations = 264 5259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3194 | 1.3194 | 1.3194 | 0.0 | 79.52 Neigh | 0.12143 | 0.12143 | 0.12143 | 0.0 | 7.32 Comm | 0.058907 | 0.058907 | 0.058907 | 0.0 | 3.55 Output | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.00 Modify | 0.0021157 | 0.0021157 | 0.0021157 | 0.0 | 0.13 Other | | 0.1573 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 366 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 : 379847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379847 -528.0143 -528.0143 -10321.919 -3577.067 -2601.225 -24787.465 -528.0143 0 379900 -528.01432 -528.01432 -9220.686 -401.93608 -4932.5051 -22327.617 -528.01432 0 380000 -528.01434 -528.01434 -9690.107 -5502.5599 -123.63801 -23444.123 -528.01434 0 380100 -528.01434 -528.01434 3469.8684 381.9956 4328.6582 5698.9515 -528.01434 0 380200 -528.01438 -528.01438 -9728.6261 -5534.4012 -159.10148 -23492.376 -528.01438 0 380300 -528.01442 -528.01442 -3643.2182 -1196.0481 181.5133 -9915.1199 -528.01442 0 380346 -528.01442 -528.01442 -27692.981 -9988.9415 -10016.827 -63073.174 -528.01442 0 Loop time of 3.37295 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.014300212 -528.014421477 -528.014421578 Force two-norm initial, final = 20.0737 51.9936 Force max component initial, final = 19.6047 49.8872 Final line search alpha, max atom move = 8.17302e-07 4.07729e-05 Iterations, force evaluations = 499 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7014 | 2.7014 | 2.7014 | 0.0 | 80.09 Neigh | 0.21299 | 0.21299 | 0.21299 | 0.0 | 6.31 Comm | 0.11889 | 0.11889 | 0.11889 | 0.0 | 3.52 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.00 Modify | 0.0043161 | 0.0043161 | 0.0043161 | 0.0 | 0.13 Other | | 0.3352 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 598 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 : 380346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380346 -523.27964 -523.27964 4721074.1 3585984.6 -6696.2345 10583934 -523.27964 0 380400 -530.06387 -530.06387 -12513.988 -26192.7 16405.522 -27754.787 -530.06387 0 380500 -530.06408 -530.06408 -41634.226 -18547.535 -12349.866 -94005.277 -530.06408 0 380600 -530.06416 -530.06416 2341.7552 -1385.625 5083.4543 3327.4365 -530.06416 0 380700 -530.06427 -530.06427 -39274.59 -54794.08 27488.755 -90518.444 -530.06427 0 380800 -530.06431 -530.06431 -5629.6794 -10836.467 8510.8973 -14563.468 -530.06431 0 380860 -530.06441 -530.06441 -30923.566 -22366.885 162.3977 -70566.21 -530.06441 0 Loop time of 3.29903 on 1 procs for 514 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.27964455 -530.064412621 -530.064412639 Force two-norm initial, final = 9172.57 58.9984 Force max component initial, final = 8371.16 55.8134 Final line search alpha, max atom move = 2.29277e-06 0.000127967 Iterations, force evaluations = 514 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6174 | 2.6174 | 2.6174 | 0.0 | 79.34 Neigh | 0.23737 | 0.23737 | 0.23737 | 0.0 | 7.20 Comm | 0.11711 | 0.11711 | 0.11711 | 0.0 | 3.55 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.0041311 | 0.0041311 | 0.0041311 | 0.0 | 0.13 Other | | 0.323 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 688 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 : 380860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380860 -528.23637 -528.23637 -20439.773 -14281.747 314.99285 -47352.565 -528.23637 0 380900 -528.23638 -528.23638 -7098.8096 225.20766 -4009.2437 -17512.393 -528.23638 0 381000 -528.23639 -528.23639 -84.742206 219.3832 1629.5404 -2103.1503 -528.23639 0 381100 -528.2367 -528.2367 -1673.3651 368.13981 37.961711 -5426.1969 -528.2367 0 381200 -528.23678 -528.23678 -9640.0127 -5907.4111 121.30568 -23133.933 -528.23678 0 381300 -528.23705 -528.23705 -9693.3271 -5249.8294 -734.82524 -23095.327 -528.23705 0 381370 -528.23707 -528.23707 -15078.712 -7898.4874 -2314.5337 -35023.115 -528.23707 0 Loop time of 3.28136 on 1 procs for 510 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.236372668 -528.237071914 -528.237071953 Force two-norm initial, final = 39.5419 28.6593 Force max component initial, final = 37.456 27.7066 Final line search alpha, max atom move = 3.72722e-08 1.03268e-06 Iterations, force evaluations = 510 10020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5945 | 2.5945 | 2.5945 | 0.0 | 79.07 Neigh | 0.24261 | 0.24261 | 0.24261 | 0.0 | 7.39 Comm | 0.11919 | 0.11919 | 0.11919 | 0.0 | 3.63 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.004194 | 0.004194 | 0.004194 | 0.0 | 0.13 Other | | 0.3208 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 702 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 : 381370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381370 -528.31691 -528.31691 -15714.086 -8437.0501 -2389.9754 -36315.233 -528.31691 0 381400 -528.31691 -528.31691 -9701.4685 -6322.0594 249.18695 -23031.533 -528.31691 0 381500 -528.31692 -528.31692 -5414.5773 1431.252 -4375.0611 -13299.923 -528.31692 0 381517 -528.31692 -528.31692 -5414.2597 1431.39 -4374.9492 -13299.22 -528.31692 0 Loop time of 1.0163 on 1 procs for 147 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.316905963 -528.316919079 -528.316919079 Force two-norm initial, final = 29.7592 12.0247 Force max component initial, final = 28.7272 10.5204 Final line search alpha, max atom move = 1.16032e-07 1.2207e-06 Iterations, force evaluations = 147 2936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78915 | 0.78915 | 0.78915 | 0.0 | 77.65 Neigh | 0.089041 | 0.089041 | 0.089041 | 0.0 | 8.76 Comm | 0.03746 | 0.03746 | 0.03746 | 0.0 | 3.69 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.0013013 | 0.0013013 | 0.0013013 | 0.0 | 0.13 Other | | 0.09932 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 248 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 : 381517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381517 -528.37284 -528.37284 -5862.2667 947.47148 -4345.4575 -14188.814 -528.37284 0 381600 -528.3729 -528.3729 -36845.758 -37489.294 10731.698 -83779.679 -528.3729 0 381700 -528.37301 -528.37301 -9374.5413 -3805.153 -2258.0905 -22060.38 -528.37301 0 381754 -528.37302 -528.37302 -7615.6257 -656.20599 -4143.4827 -18047.188 -528.37302 0 Loop time of 1.70195 on 1 procs for 237 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 = -528.37283701 -528.373024855 -528.373024855 Force two-norm initial, final = 12.6389 15.2527 Force max component initial, final = 11.2241 14.2765 Final line search alpha, max atom move = 8.55024e-08 1.22068e-06 Iterations, force evaluations = 237 4785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3462 | 1.3462 | 1.3462 | 0.0 | 79.10 Neigh | 0.11889 | 0.11889 | 0.11889 | 0.0 | 6.99 Comm | 0.061516 | 0.061516 | 0.061516 | 0.0 | 3.61 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.0023108 | 0.0023108 | 0.0023108 | 0.0 | 0.14 Other | | 0.173 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 321 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 : 381754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381754 -528.40405 -528.40405 -7873.0747 -1064.9276 -4011.0614 -18543.235 -528.40405 0 381800 -530.44206 -530.44206 -550196.22 -193076.02 -295413.74 -1162098.9 -530.44206 0 381900 -530.45155 -530.45155 -64649.547 -43863.444 -45248.903 -104836.29 -530.45155 0 382000 -530.45379 -530.45379 -185271.87 -45295.418 -140173.08 -370347.1 -530.45379 0 382100 -530.45547 -530.45547 159353.15 -23160.733 117229 383991.17 -530.45547 0 382200 -530.45802 -530.45802 -59966.663 -30093.744 -54687.103 -95119.141 -530.45802 0 382300 -530.45888 -530.45888 -20824.125 -42455.553 -9562.0042 -10454.817 -530.45888 0 382320 -530.46109 -530.46109 -94921.585 -79801.121 -30694.053 -174269.58 -530.46109 0 Loop time of 3.41252 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.404053611 -530.46108624 -530.461088032 Force two-norm initial, final = 15.627 157.543 Force max component initial, final = 14.6688 139.787 Final line search alpha, max atom move = 1.93585e-08 2.70607e-06 Iterations, force evaluations = 566 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7465 | 2.7465 | 2.7465 | 0.0 | 80.48 Neigh | 0.18925 | 0.18925 | 0.18925 | 0.0 | 5.55 Comm | 0.12176 | 0.12176 | 0.12176 | 0.0 | 3.57 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.00 Modify | 0.0044396 | 0.0044396 | 0.0044396 | 0.0 | 0.13 Other | | 0.3505 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 Neighbor list builds = 526 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 : 382320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382320 -530.47007 -530.47007 -95001.035 -80169.758 -30425.702 -174407.64 -530.47007 0 382400 -530.47153 -530.47153 -130471.62 -80094.975 -59293.912 -252025.98 -530.47153 0 382500 -530.47255 -530.47255 -44675.275 -77336.629 8151.3045 -64840.501 -530.47255 0 382600 -530.47356 -530.47356 -7664.8525 -24744.581 -16563.574 18313.598 -530.47356 0 382643 -530.47403 -530.47403 -62479.942 -35009.296 -50562.595 -101867.94 -530.47403 0 Loop time of 1.80546 on 1 procs for 323 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.470067258 -530.474029671 -530.474029671 Force two-norm initial, final = 156.68 97.5403 Force max component initial, final = 138.487 80.8707 Final line search alpha, max atom move = 3.0189e-08 2.44141e-06 Iterations, force evaluations = 323 5666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4847 | 1.4847 | 1.4847 | 0.0 | 82.23 Neigh | 0.070139 | 0.070139 | 0.070139 | 0.0 | 3.88 Comm | 0.062988 | 0.062988 | 0.062988 | 0.0 | 3.49 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.0023904 | 0.0023904 | 0.0023904 | 0.0 | 0.13 Other | | 0.1852 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 197 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382643 -530.46006 -530.46006 -62383.93 -35244.59 -50228.501 -101678.7 -530.46006 0 382700 -530.4669 -530.4669 -6315.1929 -35214.839 -6142.9999 22412.261 -530.4669 0 382800 -530.46923 -530.46923 -61020.679 -32041.879 -51018.513 -100001.65 -530.46923 0 382900 -530.46987 -530.46987 -14259.946 -19129.786 -26227.702 2577.6489 -530.46987 0 383000 -530.47581 -530.47581 -278174.05 -184888.24 -67197.534 -582436.38 -530.47581 0 383100 -530.47666 -530.47666 -8365.2462 -33772.312 -4959.0282 13635.601 -530.47666 0 383200 -530.47767 -530.47767 -224966.3 -137840.87 -72669.715 -464388.31 -530.47767 0 383208 -530.47773 -530.47773 -94333.215 -58725.64 -48867.775 -175406.23 -530.47773 0 Loop time of 3.30469 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 = max force evaluations Energy initial, next-to-last, final = -530.460058256 -530.477727307 -530.477728383 Force two-norm initial, final = 97.3595 154.143 Force max component initial, final = 80.7234 139.123 Final line search alpha, max atom move = 1.27187e-07 1.76946e-05 Iterations, force evaluations = 565 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6803 | 2.6803 | 2.6803 | 0.0 | 81.11 Neigh | 0.16402 | 0.16402 | 0.16402 | 0.0 | 4.96 Comm | 0.1163 | 0.1163 | 0.1163 | 0.0 | 3.52 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.0044036 | 0.0044036 | 0.0044036 | 0.0 | 0.13 Other | | 0.3395 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 466 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 : 383208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383208 -530.44789 -530.44789 -94059.144 -58754.918 -48487.742 -174934.77 -530.44789 0 383226 -530.44801 -530.44801 -59817.419 -30480.572 -50142.217 -98829.468 -530.44801 0 Loop time of 0.117499 on 1 procs for 18 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.447886767 -530.448014132 -530.448014132 Force two-norm initial, final = 153.745 94.9349 Force max component initial, final = 138.772 78.3989 Final line search alpha, max atom move = 3.11408e-08 2.44141e-06 Iterations, force evaluations = 18 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095173 | 0.095173 | 0.095173 | 0.0 | 81.00 Neigh | 0.0053186 | 0.0053186 | 0.0053186 | 0.0 | 4.53 Comm | 0.0041387 | 0.0041387 | 0.0041387 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.13 Other | | 0.01271 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 Neighbor list builds = 14 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383226 -530.41147 -530.41147 -59367.94 -30236.68 -49737.822 -98129.319 -530.41147 0 383300 -530.41184 -530.41184 -184056.7 -94152.741 -84518.621 -373498.72 -530.41184 0 383400 -530.47824 -530.47824 -13040.018 -16316.39 -11785.712 -11017.953 -530.47824 0 383500 -530.47928 -530.47928 -1632.0346 -11315.065 -7419.1516 13838.113 -530.47928 0 383600 -530.47987 -530.47987 -85955.129 -57502.508 -27368.056 -172994.82 -530.47987 0 383700 -530.48268 -530.48268 -62442.161 -48053.091 -17195.31 -122078.08 -530.48268 0 383791 -530.48403 -530.48403 228502.69 70120.353 95773.404 519614.31 -530.48403 0 Loop time of 3.35931 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 = max force evaluations Energy initial, next-to-last, final = -530.411474397 -530.483948604 -530.484029708 Force two-norm initial, final = 94.2902 431.114 Force max component initial, final = 77.8436 409.912 Final line search alpha, max atom move = 8.58739e-09 3.52008e-06 Iterations, force evaluations = 565 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7366 | 2.7366 | 2.7366 | 0.0 | 81.46 Neigh | 0.1506 | 0.1506 | 0.1506 | 0.0 | 4.48 Comm | 0.11816 | 0.11816 | 0.11816 | 0.0 | 3.52 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.00 Modify | 0.0045297 | 0.0045297 | 0.0045297 | 0.0 | 0.13 Other | | 0.3494 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 408 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 : 383791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383791 -530.44853 -530.44853 229050.4 70536.144 96168.651 520446.4 -530.44853 0 383800 -530.44859 -530.44859 -8097.5767 -22091.57 578.10173 -2779.2617 -530.44859 0 383900 -530.44878 -530.44878 45981.928 10995.707 9911.6861 117038.39 -530.44878 0 384000 -530.44932 -530.44932 -58403.057 -58557.509 -1775.7941 -114875.87 -530.44932 0 384040 -530.44938 -530.44938 -42036.206 -23318.447 -25421.97 -77368.2 -530.44938 0 Loop time of 1.55786 on 1 procs for 249 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 = -530.448531767 -530.449377021 -530.449377021 Force two-norm initial, final = 432.164 68.499 Force max component initial, final = 410.974 61.0887 Final line search alpha, max atom move = 1.36541e-09 8.34113e-08 Iterations, force evaluations = 249 4553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2558 | 1.2558 | 1.2558 | 0.0 | 80.61 Neigh | 0.080621 | 0.080621 | 0.080621 | 0.0 | 5.18 Comm | 0.055896 | 0.055896 | 0.055896 | 0.0 | 3.59 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.0020642 | 0.0020642 | 0.0020642 | 0.0 | 0.13 Other | | 0.1634 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 217 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 : 384040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384040 -530.42026 -530.42026 -41600.792 -23125.493 -25098.916 -76577.968 -530.42026 0 384100 -530.42064 -530.42064 -18106.239 -13293.389 -15988.024 -25037.304 -530.42064 0 384200 -530.42098 -530.42098 -16419.659 -10493.204 -17631.877 -21133.896 -530.42098 0 384300 -530.42168 -530.42168 874.3861 1032.6767 -15412.352 17002.833 -530.42168 0 384400 -530.42197 -530.42197 -30705.875 1402.015 -41320.76 -52198.88 -530.42197 0 384500 -530.42434 -530.42434 -6556.9497 -9597.7629 -9229.0186 -844.06743 -530.42434 0 384578 -530.42438 -530.42438 -55797.33 -32795.127 -24878.619 -109718.24 -530.42438 0 Loop time of 3.34296 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.420262354 -530.4243801 -530.424380132 Force two-norm initial, final = 67.8247 94.0829 Force max component initial, final = 60.4658 86.5882 Final line search alpha, max atom move = 2.8928e-07 2.50482e-05 Iterations, force evaluations = 538 10020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6962 | 2.6962 | 2.6962 | 0.0 | 80.65 Neigh | 0.18157 | 0.18157 | 0.18157 | 0.0 | 5.43 Comm | 0.11907 | 0.11907 | 0.11907 | 0.0 | 3.56 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.00 Modify | 0.0044596 | 0.0044596 | 0.0044596 | 0.0 | 0.13 Other | | 0.3416 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3471 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 508 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 : 384578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384578 -530.39873 -530.39873 -55550.359 -32960.611 -24649.758 -109040.71 -530.39873 0 384600 -530.39875 -530.39875 -6571.1684 -9656.9691 -9290.0806 -766.45561 -530.39875 0 384700 -530.39881 -530.39881 -6568.3249 -9644.0575 -9276.5451 -784.37195 -530.39881 0 384800 -530.39887 -530.39887 -6565.4482 -9631.3613 -9263.1458 -801.8374 -530.39887 0 384900 -530.39892 -530.39892 -6562.561 -9618.8169 -9249.9158 -818.95032 -530.39892 0 385000 -530.39898 -530.39898 -6559.678 -9606.4181 -9236.8434 -835.77251 -530.39898 0 385092 -530.39903 -530.39903 -6557.0243 -9595.125 -9224.9444 -851.00349 -530.39903 0 Loop time of 3.43597 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 = max force evaluations Energy initial, next-to-last, final = -530.398733364 -530.399030905 -530.399031071 Force two-norm initial, final = 93.593 10.6994 Force max component initial, final = 86.0619 7.57299 Final line search alpha, max atom move = 3.00378e-08 2.27476e-07 Iterations, force evaluations = 514 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7262 | 2.7262 | 2.7262 | 0.0 | 79.34 Neigh | 0.23427 | 0.23427 | 0.23427 | 0.0 | 6.82 Comm | 0.12395 | 0.12395 | 0.12395 | 0.0 | 3.61 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.00 Modify | 0.0044963 | 0.0044963 | 0.0044963 | 0.0 | 0.13 Other | | 0.347 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 644 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 : 385092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385092 -530.37682 -530.37682 -6336.3911 -9738.2367 -9064.0573 -206.8792 -530.37682 0 385100 -530.37684 -530.37684 -81631.469 -46329.66 -31850.412 -166714.34 -530.37684 0 385200 -530.37706 -530.37706 -55019.17 -32473.664 -24653.995 -107929.85 -530.37706 0 385300 -530.37712 -530.37712 -55623.105 -32735.554 -24846.425 -109287.34 -530.37712 0 385400 -530.37717 -530.37717 -56180.265 -32987.297 -25011.739 -110541.76 -530.37717 0 385500 -530.37838 -530.37838 -9603.8221 -4425.7376 -16639.369 -7746.3593 -530.37838 0 385600 -530.37939 -530.37939 -55378.317 -22787.766 -34114.94 -109232.24 -530.37939 0 385626 -530.37941 -530.37941 -6452.5161 -8922.5007 -8921.5823 -1513.4653 -530.37941 0 Loop time of 3.34195 on 1 procs for 534 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.376818014 -530.379408697 -530.37940886 Force two-norm initial, final = 10.6667 10.2371 Force max component initial, final = 7.68579 7.04122 Final line search alpha, max atom move = 2.95412e-08 2.08006e-07 Iterations, force evaluations = 534 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6919 | 2.6919 | 2.6919 | 0.0 | 80.55 Neigh | 0.1871 | 0.1871 | 0.1871 | 0.0 | 5.60 Comm | 0.11868 | 0.11868 | 0.11868 | 0.0 | 3.55 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.00 Modify | 0.0044665 | 0.0044665 | 0.0044665 | 0.0 | 0.13 Other | | 0.3397 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 518 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 : 385626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385626 -531.34582 -531.34582 2055280 128418.35 1543694.5 4493727 -531.34582 0 385700 -531.40339 -531.40339 -197843.56 -102590.03 -67953.832 -422986.81 -531.40339 0 385800 -531.4048 -531.4048 -31186.368 -37475.29 -1712.8587 -54370.956 -531.4048 0 385900 -531.4118 -531.4118 -191047.06 -92377.202 -73741.541 -407022.45 -531.4118 0 386000 -531.42341 -531.42341 -16252.443 6741.3361 -33853.058 -21645.607 -531.42341 0 386100 -531.42363 -531.42363 -105907.68 -48823.402 -47912.678 -220986.96 -531.42363 0 386169 -531.42378 -531.42378 -18804.886 -19623.287 -7395.1388 -29396.232 -531.42378 0 Loop time of 3.43913 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 = max force evaluations Energy initial, next-to-last, final = -531.345821315 -531.423774929 -531.423775062 Force two-norm initial, final = 3954.83 29.8837 Force max component initial, final = 3545.61 23.1891 Final line search alpha, max atom move = 4.80312e-08 1.1138e-06 Iterations, force evaluations = 543 10020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7195 | 2.7195 | 2.7195 | 0.0 | 79.08 Neigh | 0.24672 | 0.24672 | 0.24672 | 0.0 | 7.17 Comm | 0.1245 | 0.1245 | 0.1245 | 0.0 | 3.62 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.0043924 | 0.0043924 | 0.0043924 | 0.0 | 0.13 Other | | 0.3439 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 678 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 : 386169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386169 -516.43907 -516.43907 -1866806.6 -110787.02 -1400980.8 -4088652 -516.43907 0 386200 -531.28105 -531.28105 -943927.98 -396467.34 -351568.18 -2083748.4 -531.28105 0 386300 -531.28701 -531.28701 -160476.47 -199718.27 69065.291 -350776.42 -531.28701 0 386400 -531.28814 -531.28814 -224020.74 -112410.04 -76343.323 -483308.85 -531.28814 0 386500 -531.29014 -531.29014 -794839.61 -798505.37 176758.13 -1762771.6 -531.29014 0 386600 -531.29645 -531.29645 -105830.85 -130276.86 36566.732 -223782.42 -531.29645 0 386700 -531.31044 -531.31044 61903.981 12077.116 25039.621 148595.21 -531.31044 0 386731 -531.31161 -531.31161 -229724.42 -110655.06 -83128.012 -495390.2 -531.31161 0 Loop time of 3.40262 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 = max force evaluations Energy initial, next-to-last, final = -516.439069668 -531.311607516 -531.311610857 Force two-norm initial, final = 12790.5 411.211 Force max component initial, final = 6511.66 390.713 Final line search alpha, max atom move = 6.86743e-07 0.00026832 Iterations, force evaluations = 562 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6787 | 2.6787 | 2.6787 | 0.0 | 78.72 Neigh | 0.24938 | 0.24938 | 0.24938 | 0.0 | 7.33 Comm | 0.12483 | 0.12483 | 0.12483 | 0.0 | 3.67 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.0044975 | 0.0044975 | 0.0044975 | 0.0 | 0.13 Other | | 0.3451 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 694 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 : 386731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386731 -530.33453 -530.33453 -344495.41 -494131.58 -76427.051 -462927.59 -530.33453 0 386800 -530.36493 -530.36493 -515837.34 -318003.16 -227183.94 -1002324.9 -530.36493 0 386900 -530.37014 -530.37014 -58707.847 -39207.589 -28706.704 -108209.25 -530.37014 0 387000 -530.37053 -530.37053 -9497.7979 -16085.317 6266.0871 -18674.163 -530.37053 0 387100 -530.37749 -530.37749 -43826.329 -11672.005 -9012.1762 -110794.81 -530.37749 0 387133 -530.37763 -530.37763 -13206.501 -17970.854 -1223.296 -20425.354 -530.37763 0 Loop time of 2.40261 on 1 procs for 402 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.334531129 -530.377633773 -530.377633773 Force two-norm initial, final = 542.011 25.6129 Force max component initial, final = 389.706 16.1017 Final line search alpha, max atom move = 7.58118e-08 1.2207e-06 Iterations, force evaluations = 402 7196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9298 | 1.9298 | 1.9298 | 0.0 | 80.32 Neigh | 0.13496 | 0.13496 | 0.13496 | 0.0 | 5.62 Comm | 0.08615 | 0.08615 | 0.08615 | 0.0 | 3.59 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.0031714 | 0.0031714 | 0.0031714 | 0.0 | 0.13 Other | | 0.2485 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 376 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 : 387133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387133 -530.36889 -530.36889 -6351.047 -18825.41 4012.2942 -4240.0257 -530.36889 0 387200 -530.36892 -530.36892 3976.1155 -3048.6964 -4120.9123 19097.955 -530.36892 0 387300 -530.3788 -530.3788 -11658.075 -4481.4676 -7332.5737 -23160.183 -530.3788 0 387400 -530.37883 -530.37883 -11262.312 -1471.5759 -9620.7231 -22694.636 -530.37883 0 387500 -530.37886 -530.37886 -2891.9755 -3284.9267 -1385.2924 -4005.7073 -530.37886 0 387600 -530.37892 -530.37892 -3446.4944 -453.94475 -4738.6541 -5146.8845 -530.37892 0 387660 -530.37896 -530.37896 4761.1399 1326.077 54.911816 12902.431 -530.37896 0 Loop time of 3.3649 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 = max force evaluations Energy initial, next-to-last, final = -530.368892097 -530.378955091 -530.37895514 Force two-norm initial, final = 20.1709 10.2639 Force max component initial, final = 14.8426 10.146 Final line search alpha, max atom move = 1.53545e-06 1.55786e-05 Iterations, force evaluations = 527 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.695 | 2.695 | 2.695 | 0.0 | 80.09 Neigh | 0.19727 | 0.19727 | 0.19727 | 0.0 | 5.86 Comm | 0.12125 | 0.12125 | 0.12125 | 0.0 | 3.60 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.0044289 | 0.0044289 | 0.0044289 | 0.0 | 0.13 Other | | 0.3469 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 548 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 : 387660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387660 -530.39521 -530.39521 4735.3039 1243.0137 -167.03334 13129.931 -530.39521 0 387700 -530.39571 -530.39571 -3187.6259 -1387.2223 -3240.0021 -4935.6534 -530.39571 0 387707 -530.39571 -530.39571 -3040.0158 -1318.6364 -3192.6209 -4608.7902 -530.39571 0 Loop time of 0.306614 on 1 procs for 47 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.395207491 -530.395712992 -530.395712992 Force two-norm initial, final = 10.4493 5.75241 Force max component initial, final = 10.3304 3.62557 Final line search alpha, max atom move = 1.68339e-07 6.10325e-07 Iterations, force evaluations = 47 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24631 | 0.24631 | 0.24631 | 0.0 | 80.33 Neigh | 0.015913 | 0.015913 | 0.015913 | 0.0 | 5.19 Comm | 0.011068 | 0.011068 | 0.011068 | 0.0 | 3.61 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.14 Other | | 0.03288 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 42 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387707 -530.42378 -530.42378 -3274.7222 -1637.677 -3511.2341 -4675.2556 -530.42378 0 387716 -530.42378 -530.42378 -3205.5276 -1605.5371 -3489.0131 -4522.0326 -530.42378 0 Loop time of 0.055737 on 1 procs for 9 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.423777274 -530.423777274 -530.423777274 Force two-norm initial, final = 5.97189 5.87776 Force max component initial, final = 3.67803 3.55749 Final line search alpha, max atom move = 1.71568e-07 6.10351e-07 Iterations, force evaluations = 9 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042119 | 0.042119 | 0.042119 | 0.0 | 75.57 Neigh | 0.0060651 | 0.0060651 | 0.0060651 | 0.0 | 10.88 Comm | 0.0021482 | 0.0021482 | 0.0021482 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.12 Other | | 0.005337 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 18 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 : 387716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387716 -530.45817 -530.45817 -3467.3376 -1764.4138 -3849.3154 -4788.2836 -530.45817 0 387800 -530.45817 -530.45817 -1108.9617 -2083.4164 -1729.1342 485.6655 -530.45817 0 387900 -530.45819 -530.45819 -11625.582 -2284.6267 -10012.348 -22579.771 -530.45819 0 388000 -530.45822 -530.45822 -4250.5311 -4345.9717 -1857.8985 -6547.7229 -530.45822 0 388100 -530.45823 -530.45823 1419.7458 767.08931 -2624.3168 6116.4647 -530.45823 0 388200 -530.45825 -530.45825 -4135.0949 -3841.214 -2263.1979 -6300.8727 -530.45825 0 388230 -530.45826 -530.45826 -12231.677 -2870.2396 -9830.719 -23994.074 -530.45826 0 Loop time of 3.34283 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 = max force evaluations Energy initial, next-to-last, final = -530.458167179 -530.458256061 -530.458256061 Force two-norm initial, final = 6.19323 22.3013 Force max component initial, final = 3.76695 18.8757 Final line search alpha, max atom move = 6.46706e-08 1.2207e-06 Iterations, force evaluations = 514 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6792 | 2.6792 | 2.6792 | 0.0 | 80.15 Neigh | 0.19518 | 0.19518 | 0.19518 | 0.0 | 5.84 Comm | 0.12086 | 0.12086 | 0.12086 | 0.0 | 3.62 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.00 Modify | 0.0044055 | 0.0044055 | 0.0044055 | 0.0 | 0.13 Other | | 0.3431 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 557 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 : 388230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388230 -530.4645 -530.4645 -1091946 -705413.97 -200671.27 -2369752.7 -530.4645 0 388300 -530.49312 -530.49312 1205979.8 1064631.5 -178009.05 2731317 -530.49312 0 388400 -530.56267 -530.56267 14751.437 1079.4364 4397.7237 38777.15 -530.56267 0 388500 -530.5633 -530.5633 -14642.847 -12084.091 -2582.0843 -29262.365 -530.5633 0 388600 -530.56332 -530.56332 -4208.2507 -3063.8509 -3144.385 -6416.5163 -530.56332 0 388700 -530.56338 -530.56338 -1196.5781 -5655.0006 1948.9316 116.33459 -530.56338 0 388775 -530.56339 -530.56339 -16683.685 -17186.076 1573.8482 -34438.827 -530.56339 0 Loop time of 3.44509 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.464497203 -530.563385926 -530.563385998 Force two-norm initial, final = 2052.08 31.9952 Force max component initial, final = 1864.25 27.091 Final line search alpha, max atom move = 1.96568e-07 5.32523e-06 Iterations, force evaluations = 545 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7221 | 2.7221 | 2.7221 | 0.0 | 79.01 Neigh | 0.23899 | 0.23899 | 0.23899 | 0.0 | 6.94 Comm | 0.12659 | 0.12659 | 0.12659 | 0.0 | 3.67 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.0045216 | 0.0045216 | 0.0045216 | 0.0 | 0.13 Other | | 0.3528 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 668 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 : 388775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388775 -523.93277 -523.93277 9180657.3 5327420.5 2052395.3 20162156 -523.93277 0 388800 -528.16729 -528.16729 -519141.47 -343053.6 -72300.373 -1142070.4 -528.16729 0 388900 -528.2067 -528.2067 27523.229 -37040.736 58277.753 61332.67 -528.2067 0 389000 -528.20726 -528.20726 4545.8201 842.32218 734.73602 12060.402 -528.20726 0 389100 -529.98172 -529.98172 -451557 443077.28 -789660.65 -1008087.6 -529.98172 0 389200 -532.57005 -532.57005 -249429.04 -50688.677 -146794.17 -550804.26 -532.57005 0 389300 -532.57616 -532.57616 -193734.92 -170646.05 18960.088 -429518.81 -532.57616 0 389351 -532.57758 -532.57758 -36423.419 -35316.726 7134.0077 -81087.537 -532.57758 0 Loop time of 3.49944 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.932771272 -532.577581623 -532.577582849 Force two-norm initial, final = 19023 84.4164 Force max component initial, final = 15860.2 63.651 Final line search alpha, max atom move = 2.70689e-08 1.72296e-06 Iterations, force evaluations = 576 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7148 | 2.7148 | 2.7148 | 0.0 | 77.58 Neigh | 0.29833 | 0.29833 | 0.29833 | 0.0 | 8.53 Comm | 0.13038 | 0.13038 | 0.13038 | 0.0 | 3.73 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.004564 | 0.004564 | 0.004564 | 0.0 | 0.13 Other | | 0.3513 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 836 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 : 389351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389351 -519.85276 -519.85276 29283207 18526572 5140068.7 64182980 -519.85276 0 389400 -523.72941 -523.72941 -704659.1 -439083.84 -128690.09 -1546203.4 -523.72941 0 389500 -523.73057 -523.73057 -5537.4655 -21303.701 10813.756 -6122.4523 -523.73057 0 389600 -523.73083 -523.73083 -43440.617 -44020.667 3289.7849 -89590.968 -523.73083 0 389700 -523.73116 -523.73116 24586.136 -3160.6647 16740.411 60178.662 -523.73116 0 389800 -523.73168 -523.73168 -36401.788 -39711.856 4633.8319 -74127.339 -523.73168 0 389871 -523.73187 -523.73187 -7346.2235 -22257.377 10376.983 -10158.277 -523.73187 0 Loop time of 3.32551 on 1 procs for 520 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -519.852756979 -523.731870177 -523.731872715 Force two-norm initial, final = 54158.4 28.2017 Force max component initial, final = 50449.8 17.4851 Final line search alpha, max atom move = 1.81023e-08 3.1652e-07 Iterations, force evaluations = 520 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6434 | 2.6434 | 2.6434 | 0.0 | 79.49 Neigh | 0.21133 | 0.21133 | 0.21133 | 0.0 | 6.35 Comm | 0.1225 | 0.1225 | 0.1225 | 0.0 | 3.68 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.00 Modify | 0.0043292 | 0.0043292 | 0.0043292 | 0.0 | 0.13 Other | | 0.3439 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 598 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 : 389871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389871 -522.82984 -522.82984 -5905.7793 -21207.221 10691.095 -7201.2116 -522.82984 0 389900 -522.83009 -522.83009 -4358.6316 -20249 10979.745 -3806.6407 -522.83009 0 390000 -522.83565 -522.83565 -198050.13 -136558.13 -27313.463 -430278.79 -522.83565 0 390100 -522.83772 -522.83772 10311.092 -10653.036 13410.563 28175.748 -522.83772 0 390200 -522.83981 -522.83981 -30179.265 -34859.015 5344.4136 -61023.193 -522.83981 0 390300 -522.84022 -522.84022 -57760.312 -51450.439 -87.887626 -121742.61 -522.84022 0 390387 -523.57933 -523.57933 -38713.653 -38679.07 7185.1828 -84647.072 -523.57933 0 Loop time of 3.44363 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 = max force evaluations Energy initial, next-to-last, final = -522.829841004 -523.579310351 -523.579333174 Force two-norm initial, final = 27.255 78.3973 Force max component initial, final = 16.8028 66.9517 Final line search alpha, max atom move = 1.05504e-08 7.06366e-07 Iterations, force evaluations = 516 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7606 | 2.7606 | 2.7606 | 0.0 | 80.17 Neigh | 0.18722 | 0.18722 | 0.18722 | 0.0 | 5.44 Comm | 0.12512 | 0.12512 | 0.12512 | 0.0 | 3.63 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.0046322 | 0.0046322 | 0.0046322 | 0.0 | 0.13 Other | | 0.366 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 528 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 : 390387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390387 -523.38019 -523.38019 -27272.035 -27938.643 4819.0749 -58696.538 -523.38019 0 390400 -523.38021 -523.38021 19013.356 -5963.0012 19562.399 43440.671 -523.38021 0 390500 -523.38031 -523.38031 1388.4434 -6566.1346 6176.8708 4554.5942 -523.38031 0 390600 -523.38034 -523.38034 -8216.7063 9537.3079 -17410.681 -16776.746 -523.38034 0 390700 -523.38038 -523.38038 -7878.6494 -16679.617 8842.9555 -15799.287 -523.38038 0 390800 -523.38044 -523.38044 -8757.3333 -8679.6953 175.79967 -17768.104 -523.38044 0 390880 -523.38046 -523.38046 -9294.175 -8397.0396 -545.12639 -18940.359 -523.38046 0 Loop time of 3.46219 on 1 procs for 493 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.380193992 -523.380464149 -523.380464149 Force two-norm initial, final = 54.1123 16.6314 Force max component initial, final = 46.524 15.0123 Final line search alpha, max atom move = 8.13133e-08 1.2207e-06 Iterations, force evaluations = 493 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7135 | 2.7135 | 2.7135 | 0.0 | 78.38 Neigh | 0.25707 | 0.25707 | 0.25707 | 0.0 | 7.43 Comm | 0.12928 | 0.12928 | 0.12928 | 0.0 | 3.73 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.00 Modify | 0.0045247 | 0.0045247 | 0.0045247 | 0.0 | 0.13 Other | | 0.3577 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 714 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 : 390880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390880 -515.25738 -515.25738 4638391.3 59671.964 3454757.4 10400745 -515.25738 0 390900 -523.47788 -523.47788 -1451083.3 -898269.68 -218943.13 -3236037 -523.47788 0 391000 -523.51977 -523.51977 -142730.38 28006.364 -133710.82 -322486.7 -523.51977 0 391100 -523.52426 -523.52426 36979.379 -24171.821 60318.736 74791.221 -523.52426 0 391200 -523.52742 -523.52742 -146860.42 -116784.67 7547.9759 -331344.56 -523.52742 0 391261 -523.53783 -523.53783 -36785.181 12701.456 -35963.941 -87093.06 -523.53783 0 Loop time of 2.33153 on 1 procs for 381 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.257382204 -523.537830794 -523.537830794 Force two-norm initial, final = 9059.13 76.0683 Force max component initial, final = 8243.7 68.8835 Final line search alpha, max atom move = 3.54425e-08 2.4414e-06 Iterations, force evaluations = 381 6947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8359 | 1.8359 | 1.8359 | 0.0 | 78.74 Neigh | 0.16216 | 0.16216 | 0.16216 | 0.0 | 6.96 Comm | 0.087389 | 0.087389 | 0.087389 | 0.0 | 3.75 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.0031896 | 0.0031896 | 0.0031896 | 0.0 | 0.14 Other | | 0.2429 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 458 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 : 391261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391261 -519.43333 -519.43333 -16908122 -370403.28 -12622889 -37731074 -519.43333 0 391300 -522.22073 -522.22073 -2852223.9 1749325.7 -3867647.9 -6438349.4 -522.22073 0 391400 -522.64858 -522.64858 -745036.72 535222.81 -1097239.1 -1673093.9 -522.64858 0 391500 -522.7293 -522.7293 -38269.927 -118287.78 93884.121 -90406.124 -522.7293 0 391600 -522.73002 -522.73002 11609.613 -16859.957 30933.785 20755.01 -522.73002 0 391665 -522.7301 -522.7301 -14914.229 5740.8537 -11838.4 -38645.14 -522.7301 0 Loop time of 2.22131 on 1 procs for 404 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -519.43332583 -522.730104126 -522.730104126 Force two-norm initial, final = 31901.2 34.0287 Force max component initial, final = 29817.3 30.5401 Final line search alpha, max atom move = 7.99407e-08 2.4414e-06 Iterations, force evaluations = 404 6529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7405 | 1.7405 | 1.7405 | 0.0 | 78.35 Neigh | 0.16743 | 0.16743 | 0.16743 | 0.0 | 7.54 Comm | 0.082773 | 0.082773 | 0.082773 | 0.0 | 3.73 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.002888 | 0.002888 | 0.002888 | 0.0 | 0.13 Other | | 0.2277 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 483 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 : 391665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391665 -515.68352 -515.68352 -13788106 -450303.09 -10301241 -30612774 -515.68352 0 391700 -524.12959 -524.12959 -82101.91 -186161.98 126201.31 -186345.06 -524.12959 0 391800 -524.1302 -524.1302 -8543.5074 -6736.0235 3108.1215 -22002.62 -524.1302 0 391803 -524.1302 -524.1302 -8543.4996 -6736.0215 3108.1257 -22002.603 -524.1302 0 Loop time of 0.883276 on 1 procs for 138 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.6835212 -524.130200453 -524.130200453 Force two-norm initial, final = 26817.7 19.8215 Force max component initial, final = 24190.6 17.3993 Final line search alpha, max atom move = 7.01583e-08 1.2207e-06 Iterations, force evaluations = 138 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69499 | 0.69499 | 0.69499 | 0.0 | 78.68 Neigh | 0.064891 | 0.064891 | 0.064891 | 0.0 | 7.35 Comm | 0.032686 | 0.032686 | 0.032686 | 0.0 | 3.70 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.13 Other | | 0.08954 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 192 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 : 391803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391803 -522.94058 -522.94058 -10214.729 -6790.2353 1694.6889 -25548.642 -522.94058 0 391900 -522.94059 -522.94059 1454.6711 4318.5318 -220.86818 266.34966 -522.94059 0 392000 -522.94059 -522.94059 -9359.4978 43.771495 -4517.2886 -23604.976 -522.94059 0 392100 -522.94082 -522.94082 -9019.8591 -6228.255 1642.4601 -22473.782 -522.94082 0 392200 -522.94084 -522.94084 -727.55357 2105.56 -191.06361 -4097.1571 -522.94084 0 392280 -522.94084 -522.94084 -933.78897 851.99023 901.62164 -4554.9788 -522.94084 0 Loop time of 3.3122 on 1 procs for 477 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.940581496 -522.940841571 -522.940841576 Force two-norm initial, final = 22.1965 3.86092 Force max component initial, final = 20.2029 3.60247 Final line search alpha, max atom move = 1.28463e-07 4.62785e-07 Iterations, force evaluations = 477 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6302 | 2.6302 | 2.6302 | 0.0 | 79.41 Neigh | 0.21291 | 0.21291 | 0.21291 | 0.0 | 6.43 Comm | 0.12202 | 0.12202 | 0.12202 | 0.0 | 3.68 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.0045435 | 0.0045435 | 0.0045435 | 0.0 | 0.14 Other | | 0.3425 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 616 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 : 392280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392280 -522.78218 -522.78218 -692.76428 521.46619 901.04747 -3500.8065 -522.78218 0 392300 -522.78218 -522.78218 -411.38347 -200.35481 1848.1695 -2881.965 -522.78218 0 392400 -522.7822 -522.7822 -1001.836 173.89636 964.97936 -4144.3839 -522.7822 0 392500 -522.7822 -522.7822 -1133.4454 1033.9996 -10.196473 -4424.1394 -522.7822 0 392600 -522.78221 -522.78221 -908.97869 2.7670337 1172.0581 -3901.7612 -522.78221 0 392607 -522.78221 -522.78221 -908.59066 2.8828862 1172.2497 -3900.9046 -522.78221 0 Loop time of 2.34804 on 1 procs for 327 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.782176753 -522.782212852 -522.782212852 Force two-norm initial, final = 3.09672 3.48573 Force max component initial, final = 2.76865 3.08515 Final line search alpha, max atom move = 1.97833e-07 6.10345e-07 Iterations, force evaluations = 327 7074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8419 | 1.8419 | 1.8419 | 0.0 | 78.44 Neigh | 0.17669 | 0.17669 | 0.17669 | 0.0 | 7.52 Comm | 0.087591 | 0.087591 | 0.087591 | 0.0 | 3.73 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.0030816 | 0.0030816 | 0.0030816 | 0.0 | 0.13 Other | | 0.2387 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 524 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 : 392607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392607 -522.61183 -522.61183 -603.77665 -371.96902 1238.9772 -2678.3381 -522.61183 0 392700 -522.61183 -522.61183 -1166.4223 -858.46774 1280.3495 -3921.1488 -522.61183 0 392720 -522.61183 -522.61183 -4291.2293 2072.8619 -4150.7153 -10795.834 -522.61183 0 Loop time of 0.882962 on 1 procs for 113 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -522.61183063 -522.611831282 -522.611831282 Force two-norm initial, final = 2.82577 9.64169 Force max component initial, final = 2.11824 8.53818 Final line search alpha, max atom move = 9.29523e-09 7.93644e-08 Iterations, force evaluations = 113 2590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68908 | 0.68908 | 0.68908 | 0.0 | 78.04 Neigh | 0.068991 | 0.068991 | 0.068991 | 0.0 | 7.81 Comm | 0.033672 | 0.033672 | 0.033672 | 0.0 | 3.81 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.13 Other | | 0.09006 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 196 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 : 392720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392720 -522.43712 -522.43712 -3923.2423 1700.6991 -4020.8559 -9449.5703 -522.43712 0 392800 -522.43712 -522.43712 -1672.5173 -1224.3091 707.20562 -4500.4483 -522.43712 0 392844 -522.43712 -522.43712 -1491.0569 -1367.564 994.9735 -4100.5803 -522.43712 0 Loop time of 0.935922 on 1 procs for 124 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.437118778 -522.437121841 -522.437121841 Force two-norm initial, final = 8.68807 4.20961 Force max component initial, final = 7.47345 3.24306 Final line search alpha, max atom move = 1.882e-07 6.10343e-07 Iterations, force evaluations = 124 2778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7362 | 0.7362 | 0.7362 | 0.0 | 78.66 Neigh | 0.067953 | 0.067953 | 0.067953 | 0.0 | 7.26 Comm | 0.03479 | 0.03479 | 0.03479 | 0.0 | 3.72 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.13 Other | | 0.09575 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 193 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392844 -522.26632 -522.26632 -1075.7745 -1690.5812 1167.0079 -2703.7502 -522.26632 0 392900 -522.26632 -522.26632 -1203.3251 1466.3757 -2110.3872 -2965.9637 -522.26632 0 392972 -522.26632 -522.26632 -2180.2622 -407.91423 -1001.744 -5131.1283 -522.26632 0 Loop time of 0.969186 on 1 procs for 128 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 = -522.266316314 -522.266320708 -522.266320708 Force two-norm initial, final = 3.7592 4.87632 Force max component initial, final = 2.13834 4.0581 Final line search alpha, max atom move = 1.50403e-07 6.1035e-07 Iterations, force evaluations = 128 2873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75977 | 0.75977 | 0.75977 | 0.0 | 78.39 Neigh | 0.073079 | 0.073079 | 0.073079 | 0.0 | 7.54 Comm | 0.035949 | 0.035949 | 0.035949 | 0.0 | 3.71 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.001277 | 0.001277 | 0.001277 | 0.0 | 0.13 Other | | 0.09909 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 207 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 : 392972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392972 -522.25441 -522.25441 -2167.0472 -407.74321 -1034.3162 -5059.0823 -522.25441 0 393000 -522.25442 -522.25442 -1159.7443 -1922.8412 1288.3179 -2844.7097 -522.25442 0 393100 -522.25443 -522.25443 -10273.743 1189.0679 -9083.2866 -22927.009 -522.25443 0 393200 -522.25443 -522.25443 96.362907 778.4783 -434.74683 -54.642757 -522.25443 0 393300 -522.25444 -522.25444 -2232.6229 -500.8289 -998.39422 -5198.6456 -522.25444 0 393400 -522.25446 -522.25446 -2038.6298 -1325.1737 -20.835532 -4769.88 -522.25446 0 393417 -522.25446 -522.25446 -10921.05 -2564.2149 -5829.8617 -24369.072 -522.25446 0 Loop time of 3.34259 on 1 procs for 445 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.254411526 -522.254462895 -522.254462963 Force two-norm initial, final = 4.84278 20.7884 Force max component initial, final = 4.00112 19.273 Final line search alpha, max atom move = 5.37653e-08 1.03622e-06 Iterations, force evaluations = 445 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6331 | 2.6331 | 2.6331 | 0.0 | 78.78 Neigh | 0.23949 | 0.23949 | 0.23949 | 0.0 | 7.16 Comm | 0.12371 | 0.12371 | 0.12371 | 0.0 | 3.70 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.0043824 | 0.0043824 | 0.0043824 | 0.0 | 0.13 Other | | 0.3418 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 688 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 : 393417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393417 -522.09582 -522.09582 -10442.165 -2767.2995 -5585.4872 -22973.708 -522.09582 0 393500 -522.09585 -522.09585 -2053.6446 -1379.0967 -319.12005 -4462.7172 -522.09585 0 393569 -522.09587 -522.09587 -33644.854 -39310.994 12746.565 -74370.135 -522.09587 0 Loop time of 1.09227 on 1 procs for 152 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.095824193 -522.095867597 -522.095867597 Force two-norm initial, final = 19.7893 74.4298 Force max component initial, final = 18.1695 58.818 Final line search alpha, max atom move = 4.15078e-08 2.44141e-06 Iterations, force evaluations = 152 3232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84686 | 0.84686 | 0.84686 | 0.0 | 77.53 Neigh | 0.09048 | 0.09048 | 0.09048 | 0.0 | 8.28 Comm | 0.041744 | 0.041744 | 0.041744 | 0.0 | 3.82 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00138 | 0.00138 | 0.00138 | 0.0 | 0.13 Other | | 0.1118 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 250 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393569 -521.95946 -521.95946 -33153.542 -39340.257 12969.254 -73089.623 -521.95946 0 393600 -521.95948 -521.95948 -10392.461 -3122.5135 -5385.7806 -22669.089 -521.95948 0 393627 -521.95948 -521.95948 -1761.0118 -1504.7208 -157.30126 -3621.0134 -521.95948 0 Loop time of 0.406578 on 1 procs for 58 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.95946002 -521.959478078 -521.959478078 Force two-norm initial, final = 73.6796 4.66775 Force max component initial, final = 57.8053 2.8638 Final line search alpha, max atom move = 2.13126e-07 6.1035e-07 Iterations, force evaluations = 58 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32211 | 0.32211 | 0.32211 | 0.0 | 79.23 Neigh | 0.02795 | 0.02795 | 0.02795 | 0.0 | 6.87 Comm | 0.014974 | 0.014974 | 0.014974 | 0.0 | 3.68 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.13 Other | | 0.04099 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 84 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 : 393627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393627 -521.85357 -521.85357 -1297.6145 -1330.7773 -16.87661 -2545.1895 -521.85357 0 393662 -521.85357 -521.85357 -1083.8412 -1264.7802 86.530545 -2073.2738 -521.85357 0 Loop time of 0.248705 on 1 procs for 35 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.853573768 -521.853573771 -521.853573771 Force two-norm initial, final = 4.37691 4.15714 Force max component initial, final = 2.01295 1.63972 Final line search alpha, max atom move = 3.72209e-07 6.10317e-07 Iterations, force evaluations = 35 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18912 | 0.18912 | 0.18912 | 0.0 | 76.04 Neigh | 0.024924 | 0.024924 | 0.024924 | 0.0 | 10.02 Comm | 0.0095756 | 0.0095756 | 0.0095756 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.12 Other | | 0.02478 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 70 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393662 -521.78399 -521.78399 -729.33859 -1009.6852 126.85115 -1305.1817 -521.78399 0 393700 -521.784 -521.784 1415.6156 -1869.999 2696.2065 3420.6392 -521.784 0 393800 -521.78473 -521.78473 -39432.859 2230.4003 -33848.726 -86680.252 -521.78473 0 393900 -521.78475 -521.78475 -67186.128 -501.63967 -53142.969 -147913.78 -521.78475 0 394000 -521.78524 -521.78524 6622.3872 1725.3514 3258.4394 14883.371 -521.78524 0 394100 -521.78525 -521.78525 -80982.475 -27436.665 -36987.121 -178523.64 -521.78525 0 394120 -521.78529 -521.78529 -5853.5797 -2073.7866 -2827.5092 -12659.443 -521.78529 0 Loop time of 3.38704 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 = max force evaluations Energy initial, next-to-last, final = -521.783991642 -521.785292106 -521.785292199 Force two-norm initial, final = 4.08966 11.6586 Force max component initial, final = 1.34521 10.012 Final line search alpha, max atom move = 7.88337e-08 7.8928e-07 Iterations, force evaluations = 458 10027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6592 | 2.6592 | 2.6592 | 0.0 | 78.51 Neigh | 0.25082 | 0.25082 | 0.25082 | 0.0 | 7.41 Comm | 0.12578 | 0.12578 | 0.12578 | 0.0 | 3.71 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.00 Modify | 0.0044191 | 0.0044191 | 0.0044191 | 0.0 | 0.13 Other | | 0.3468 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 713 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 : 394120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394120 -516.60883 -516.60883 -7265030.5 -17517598 -3150.4588 -4274343.6 -516.60883 0 394200 -523.00988 -523.00988 -100156.05 -24381.95 14591.356 -290677.56 -523.00988 0 394300 -523.01036 -523.01036 7519.1236 16082.084 -822.40421 7297.6908 -523.01036 0 394400 -524.72337 -524.72337 -53590.745 -40220.391 -15968.987 -104582.86 -524.72337 0 394500 -524.72373 -524.72373 10387.604 14106.127 26979.705 -9923.0195 -524.72373 0 394564 -524.72375 -524.72375 -22446.746 1878.3343 -559.33002 -68659.241 -524.72375 0 Loop time of 2.56975 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 = -516.608828875 -524.723746557 -524.723746557 Force two-norm initial, final = 14433.7 56.6908 Force max component initial, final = 13854.6 54.0099 Final line search alpha, max atom move = 9.04059e-08 4.88281e-06 Iterations, force evaluations = 444 7741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0489 | 2.0489 | 2.0489 | 0.0 | 79.73 Neigh | 0.15575 | 0.15575 | 0.15575 | 0.0 | 6.06 Comm | 0.094411 | 0.094411 | 0.094411 | 0.0 | 3.67 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.00 Modify | 0.0034928 | 0.0034928 | 0.0034928 | 0.0 | 0.14 Other | | 0.2672 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 432 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 : 394564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394564 -521.22135 -521.22135 -23419.149 50111.504 -51233.44 -69135.512 -521.22135 0 394600 -521.54752 -521.54752 -143844.82 -148040.91 49653.113 -333146.66 -521.54752 0 394700 -521.55084 -521.55084 -54210.584 33192.117 -60970.195 -134853.68 -521.55084 0 394777 -521.55129 -521.55129 -24748.512 -5430.7229 1011.1547 -69825.968 -521.55129 0 Loop time of 1.25212 on 1 procs for 213 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.221348758 -521.551292794 -521.551292794 Force two-norm initial, final = 80.2063 58.0331 Force max component initial, final = 54.5456 55.1222 Final line search alpha, max atom move = 8.85816e-08 4.88281e-06 Iterations, force evaluations = 213 3674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98406 | 0.98406 | 0.98406 | 0.0 | 78.59 Neigh | 0.096267 | 0.096267 | 0.096267 | 0.0 | 7.69 Comm | 0.04561 | 0.04561 | 0.04561 | 0.0 | 3.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.0017161 | 0.0017161 | 0.0017161 | 0.0 | 0.14 Other | | 0.1244 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 264 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 : 394777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394777 -521.58324 -521.58324 -24871.057 -5430.0026 984.87479 -70168.044 -521.58324 0 394800 -521.58324 -521.58324 -24660.157 -5375.469 1096.3342 -69701.335 -521.58324 0 394802 -521.58324 -521.58324 -24660.155 -5375.4685 1096.3353 -69701.33 -521.58324 0 Loop time of 0.157228 on 1 procs for 25 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 = -521.583236105 -521.583236126 -521.583236126 Force two-norm initial, final = 58.284 57.9051 Force max component initial, final = 55.3917 55.0233 Final line search alpha, max atom move = 8.87409e-08 4.88281e-06 Iterations, force evaluations = 25 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11841 | 0.11841 | 0.11841 | 0.0 | 75.31 Neigh | 0.017617 | 0.017617 | 0.017617 | 0.0 | 11.20 Comm | 0.0059912 | 0.0059912 | 0.0059912 | 0.0 | 3.81 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.12 Other | | 0.015 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 50 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 : 394802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394802 -521.64953 -521.64953 -25007.627 -5596.0101 1004.7127 -70431.583 -521.64953 0 394900 -521.65005 -521.65005 17582.704 963.43319 27800.875 23983.804 -521.65005 0 395000 -521.65064 -521.65064 -4259.8588 9240.3266 2066.2759 -24086.179 -521.65064 0 395100 -521.65378 -521.65378 -12187.108 138929.15 -135131.12 -40359.349 -521.65378 0 395200 -521.65476 -521.65476 -22798.068 -2406.3512 -2469.7256 -63518.127 -521.65476 0 395300 -524.89397 -524.89397 -14638.601 -7277.9851 -9511.07 -27126.748 -524.89397 0 395361 -524.89407 -524.89407 -3238.6 -4032.9715 -3663.2812 -2019.5473 -524.89407 0 Loop time of 3.42097 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.649529948 -524.89407446 -524.894074533 Force two-norm initial, final = 58.455 5.35624 Force max component initial, final = 55.5997 3.18774 Final line search alpha, max atom move = 4.75724e-08 1.51648e-07 Iterations, force evaluations = 559 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7125 | 2.7125 | 2.7125 | 0.0 | 79.29 Neigh | 0.23253 | 0.23253 | 0.23253 | 0.0 | 6.80 Comm | 0.124 | 0.124 | 0.124 | 0.0 | 3.62 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.0044739 | 0.0044739 | 0.0044739 | 0.0 | 0.13 Other | | 0.3473 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 638 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 : 395361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395361 -524.99463 -524.99463 -3688.8065 -4197.8085 -3838.3752 -3030.2358 -524.99463 0 395400 -524.9948 -524.9948 -111594.44 -34496.968 -58751.882 -241534.48 -524.9948 0 395500 -524.99516 -524.99516 -8092.4618 -5742.3028 -5360.2386 -13174.844 -524.99516 0 395505 -524.99516 -524.99516 -8090.9286 -5741.7417 -5359.5867 -13171.457 -524.99516 0 Loop time of 0.921915 on 1 procs for 144 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.994626762 -524.995161304 -524.995161304 Force two-norm initial, final = 5.66969 13.5875 Force max component initial, final = 3.32765 10.4398 Final line search alpha, max atom move = 1.16928e-07 1.2207e-06 Iterations, force evaluations = 144 2722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73746 | 0.73746 | 0.73746 | 0.0 | 79.99 Neigh | 0.055788 | 0.055788 | 0.055788 | 0.0 | 6.05 Comm | 0.033084 | 0.033084 | 0.033084 | 0.0 | 3.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.0012124 | 0.0012124 | 0.0012124 | 0.0 | 0.13 Other | | 0.09434 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 160 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 : 395505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395505 -525.12583 -525.12583 -8564.4089 -5706.3502 -5622.4694 -14364.407 -525.12583 0 395543 -525.12583 -525.12583 -8010.9527 -5552.2688 -5334.4646 -13146.125 -525.12583 0 Loop time of 0.270247 on 1 procs for 38 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.125828725 -525.125831749 -525.125831749 Force two-norm initial, final = 14.3261 12.9374 Force max component initial, final = 11.3855 10.4199 Final line search alpha, max atom move = 1.17152e-07 1.2207e-06 Iterations, force evaluations = 38 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20681 | 0.20681 | 0.20681 | 0.0 | 76.53 Neigh | 0.026085 | 0.026085 | 0.026085 | 0.0 | 9.65 Comm | 0.010159 | 0.010159 | 0.010159 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.15 Other | | 0.02679 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 70 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 : 395543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395543 -525.32239 -525.32239 -573983.52 -418382.69 -5667.7056 -1297900.2 -525.32239 0 395600 -525.34257 -525.34257 -278786.69 -341741.62 135382.27 -630000.73 -525.34257 0 395700 -525.35336 -525.35336 -61670.29 14846.99 -62431.527 -137426.33 -525.35336 0 395800 -525.35392 -525.35392 -94126.053 -1161.4333 -73895.545 -207321.18 -525.35392 0 395900 -525.35442 -525.35442 -21906.281 -7762.3951 -13620.603 -44335.846 -525.35442 0 395983 -525.35444 -525.35444 -8572.0809 -2994.4861 -8066.8558 -14654.901 -525.35444 0 Loop time of 2.81206 on 1 procs for 440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.322387439 -525.354438007 -525.354438007 Force two-norm initial, final = 1133.71 13.9643 Force max component initial, final = 1028.74 11.6157 Final line search alpha, max atom move = 1.05087e-07 1.22065e-06 Iterations, force evaluations = 440 8153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.182 | 2.182 | 2.182 | 0.0 | 77.59 Neigh | 0.24608 | 0.24608 | 0.24608 | 0.0 | 8.75 Comm | 0.10325 | 0.10325 | 0.10325 | 0.0 | 3.67 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.00 Modify | 0.0035567 | 0.0035567 | 0.0035567 | 0.0 | 0.13 Other | | 0.2771 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 690 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 : 395983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395983 -525.44599 -525.44599 -9942.8727 -3334.1612 -8325.9557 -18168.501 -525.44599 0 396000 -525.446 -525.446 -8962.1917 -3228.5687 -7655.7983 -16002.208 -525.446 0 396100 -525.446 -525.446 -33163.569 -15872.967 -14173.635 -69444.106 -525.446 0 396200 -525.44602 -525.44602 -9053.6355 -4457.5682 -6480.1582 -16223.18 -525.44602 0 396274 -525.44603 -525.44603 -8227.8689 -2929.086 -7338.1409 -14416.38 -525.44603 0 Loop time of 1.94091 on 1 procs for 291 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.445993734 -525.4460318 -525.4460318 Force two-norm initial, final = 16.4235 13.3613 Force max component initial, final = 14.4003 11.4262 Final line search alpha, max atom move = 1.06834e-07 1.2207e-06 Iterations, force evaluations = 291 5757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5545 | 1.5545 | 1.5545 | 0.0 | 80.09 Neigh | 0.11572 | 0.11572 | 0.11572 | 0.0 | 5.96 Comm | 0.069832 | 0.069832 | 0.069832 | 0.0 | 3.60 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.0025115 | 0.0025115 | 0.0025115 | 0.0 | 0.13 Other | | 0.1983 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 322 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 : 396274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396274 -525.61768 -525.61768 -8667.6793 -2554.2556 -7550.8849 -15897.897 -525.61768 0 396300 -525.61769 -525.61769 -1743.52 -2783.8063 -1852.3591 -594.3946 -525.61769 0 396400 -525.6177 -525.6177 -8265.9023 -3070.2609 -6701.4777 -15025.968 -525.6177 0 396442 -525.6177 -525.6177 -7842.951 -2433.6298 -6996.274 -14098.949 -525.6177 0 Loop time of 1.13048 on 1 procs for 168 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.617678946 -525.617702001 -525.617702001 Force two-norm initial, final = 14.3754 12.9336 Force max component initial, final = 12.6005 11.1746 Final line search alpha, max atom move = 1.09235e-07 1.22066e-06 Iterations, force evaluations = 168 3330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89907 | 0.89907 | 0.89907 | 0.0 | 79.53 Neigh | 0.075789 | 0.075789 | 0.075789 | 0.0 | 6.70 Comm | 0.04066 | 0.04066 | 0.04066 | 0.0 | 3.60 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.0014932 | 0.0014932 | 0.0014932 | 0.0 | 0.13 Other | | 0.1134 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 211 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 : 396442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396442 -518.23817 -518.23817 8589210.4 13927629 6648010.8 5191991.4 -518.23817 0 396500 -526.6599 -526.6599 -6179.8583 -10049.101 5023.2237 -13513.698 -526.6599 0 396600 -526.66018 -526.66018 -24239.865 -11352.884 -12692.956 -48673.756 -526.66018 0 396611 -526.66023 -526.66023 -30911.86 -18128.726 -14667.958 -59938.897 -526.66023 0 Loop time of 1.03122 on 1 procs for 169 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -518.238170138 -526.660225825 -526.660225825 Force two-norm initial, final = 13633.3 54.5586 Force max component initial, final = 11038.8 47.5657 Final line search alpha, max atom move = 5.13271e-08 2.44141e-06 Iterations, force evaluations = 169 2945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80893 | 0.80893 | 0.80893 | 0.0 | 78.44 Neigh | 0.080532 | 0.080532 | 0.080532 | 0.0 | 7.81 Comm | 0.03739 | 0.03739 | 0.03739 | 0.0 | 3.63 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.0012946 | 0.0012946 | 0.0012946 | 0.0 | 0.13 Other | | 0.103 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 222 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 : 396611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396611 -525.938 -525.938 -30597.972 -16289.395 -13859.814 -61644.707 -525.938 0 396634 -525.938 -525.938 -9989.8726 -6816.7923 -6999.0627 -16153.763 -525.938 0 Loop time of 0.144821 on 1 procs for 23 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.937995764 -525.938000131 -525.938000131 Force two-norm initial, final = 52.5671 15.0306 Force max component initial, final = 48.91 12.8167 Final line search alpha, max atom move = 9.52429e-08 1.2207e-06 Iterations, force evaluations = 23 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1137 | 0.1137 | 0.1137 | 0.0 | 78.51 Neigh | 0.011735 | 0.011735 | 0.011735 | 0.0 | 8.10 Comm | 0.0052104 | 0.0052104 | 0.0052104 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.15 Other | | 0.01396 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 34 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 : 396634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396634 -526.07552 -526.07552 -10670.791 -6822.3136 -7024.9185 -18165.14 -526.07552 0 396700 -526.07556 -526.07556 -20743.58 -4528.4316 -17213.992 -40488.317 -526.07556 0 396711 -526.07556 -526.07556 -20740.175 -4527.2298 -17212.497 -40480.799 -526.07556 0 Loop time of 0.495707 on 1 procs for 77 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.07552189 -526.075562964 -526.075562964 Force two-norm initial, final = 16.433 38.869 Force max component initial, final = 14.4125 32.1178 Final line search alpha, max atom move = 7.6014e-08 2.44141e-06 Iterations, force evaluations = 77 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38884 | 0.38884 | 0.38884 | 0.0 | 78.44 Neigh | 0.039014 | 0.039014 | 0.039014 | 0.0 | 7.87 Comm | 0.018024 | 0.018024 | 0.018024 | 0.0 | 3.64 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.13 Other | | 0.04917 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 110 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 : 396711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396711 -519.87605 -519.87605 14857937 11449228 -16054.587 33140639 -519.87605 0 396800 -523.32916 -523.32916 -9645.3501 -2863.8335 -5091.6884 -20980.528 -523.32916 0 396900 -523.3292 -523.3292 -185.87819 -279.98489 -267.97317 -9.6765067 -523.3292 0 397000 -523.32929 -523.32929 418.4158 -1824.9068 1748.0863 1332.0679 -523.32929 0 397100 -523.32931 -523.32931 6659.1667 3898.4183 1027.376 15051.706 -523.32931 0 397200 -523.32938 -523.32938 -41316.861 -7757.2397 -25499.89 -90693.455 -523.32938 0 397227 -523.32941 -523.32941 -2819.9956 -2380.3678 -130.42281 -5949.1961 -523.32941 0 Loop time of 5.96174 on 1 procs for 516 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -519.876046409 -523.329405728 -523.329405794 Force two-norm initial, final = 29216.7 5.81345 Force max component initial, final = 26294.1 4.71974 Final line search alpha, max atom move = 9.74847e-08 4.60102e-07 Iterations, force evaluations = 516 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6477 | 4.6477 | 4.6477 | 0.0 | 77.96 Neigh | 0.38527 | 0.38527 | 0.38527 | 0.0 | 6.46 Comm | 0.22639 | 0.22639 | 0.22639 | 0.0 | 3.80 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.00 Modify | 0.020889 | 0.020889 | 0.020889 | 0.0 | 0.35 Other | | 0.6814 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 717 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 : 397227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397227 -522.55013 -522.55013 -3430.9891 -2782.8027 -136.71749 -7373.447 -522.55013 0 397300 -526.31085 -526.31085 -7676.2631 -5802.9864 -2429.5092 -14796.294 -526.31085 0 397400 -526.31086 -526.31086 1217.106 -1595.8479 413.43131 4833.7348 -526.31086 0 397450 -526.31086 -526.31086 -6760.5185 -8532.0836 1012.7444 -12762.216 -526.31086 0 Loop time of 3.10514 on 1 procs for 223 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.550131629 -526.310864144 -526.310864144 Force two-norm initial, final = 6.92379 14.0444 Force max component initial, final = 5.84978 10.1176 Final line search alpha, max atom move = 1.20651e-07 1.2207e-06 Iterations, force evaluations = 223 4312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4049 | 2.4049 | 2.4049 | 0.0 | 77.45 Neigh | 0.23122 | 0.23122 | 0.23122 | 0.0 | 7.45 Comm | 0.15634 | 0.15634 | 0.15634 | 0.0 | 5.03 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.0023222 | 0.0023222 | 0.0023222 | 0.0 | 0.07 Other | | 0.3103 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 356 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 : 397450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397450 -526.3888 -526.3888 -7390.2388 -9091.8137 955.46596 -14034.369 -526.3888 0 397500 -526.3888 -526.3888 -5248.1466 -603.72279 -5790.3294 -9350.3876 -526.3888 0 397600 -526.38881 -526.38881 -6692.183 -1788.0105 -5747.134 -12541.405 -526.38881 0 397700 -526.38882 -526.38882 -2595.0633 2267.9042 -6539.0348 -3514.0594 -526.38882 0 397800 -526.3889 -526.3889 -1542.6918 -4036.3968 590.22045 -1181.899 -526.3889 0 397900 -526.3889 -526.3889 -5147.5238 -1136.7723 -5128.3882 -9177.4109 -526.3889 0 397964 -526.3889 -526.3889 -5010.7511 -1089.1778 -5067.7443 -8875.3311 -526.3889 0 Loop time of 5.31978 on 1 procs for 514 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.388796858 -526.388903619 -526.388903619 Force two-norm initial, final = 15.0092 8.98922 Force max component initial, final = 11.1153 7.0292 Final line search alpha, max atom move = 1.73656e-07 1.22066e-06 Iterations, force evaluations = 514 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.138 | 4.138 | 4.138 | 0.0 | 77.79 Neigh | 0.45906 | 0.45906 | 0.45906 | 0.0 | 8.63 Comm | 0.19011 | 0.19011 | 0.19011 | 0.0 | 3.57 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.00 Modify | 0.0045943 | 0.0045943 | 0.0045943 | 0.0 | 0.09 Other | | 0.5279 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 786 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 : 397964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397964 -526.4428 -526.4428 -5439.8297 -1574.2577 -5012.1447 -9733.0867 -526.4428 0 398000 -526.44284 -526.44284 -5233.564 -8302.5429 1855.1812 -9253.3303 -526.44284 0 398100 -526.44285 -526.44285 -6171.2593 -1448.0504 -5695.1233 -11370.604 -526.44285 0 398132 -526.44285 -526.44285 -5813.2448 -1174.8768 -5683.2535 -10581.604 -526.44285 0 Loop time of 1.6277 on 1 procs for 168 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.44280077 -526.442850645 -526.442850645 Force two-norm initial, final = 9.58855 10.2121 Force max component initial, final = 7.70852 8.38048 Final line search alpha, max atom move = 1.45643e-07 1.22056e-06 Iterations, force evaluations = 168 3208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2571 | 1.2571 | 1.2571 | 0.0 | 77.23 Neigh | 0.11903 | 0.11903 | 0.11903 | 0.0 | 7.31 Comm | 0.05894 | 0.05894 | 0.05894 | 0.0 | 3.62 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.0014846 | 0.0014846 | 0.0014846 | 0.0 | 0.09 Other | | 0.1911 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 294 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 : 398132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398132 -526.47182 -526.47182 -6045.5392 -1572.899 -5524.2469 -11039.472 -526.47182 0 398200 -526.47182 -526.47182 -5294.1368 -1309.5082 -5192.9864 -9379.9158 -526.47182 0 398300 -526.47185 -526.47185 -5399.0954 -8597.633 1981.6234 -9581.2765 -526.47185 0 398400 -526.47186 -526.47186 -8103.605 -5826.3758 -2904.24 -15580.199 -526.47186 0 398500 -526.47186 -526.47186 -6156.6749 -2286.575 -4883.3853 -11300.064 -526.47186 0 398514 -526.47187 -526.47187 -8108.9746 -5249.1965 -3479.4939 -15598.233 -526.47187 0 Loop time of 3.71687 on 1 procs for 382 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.471818224 -526.471865444 -526.471865444 Force two-norm initial, final = 10.5093 13.6021 Force max component initial, final = 8.7431 12.3535 Final line search alpha, max atom move = 9.88144e-08 1.2207e-06 Iterations, force evaluations = 382 7430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9086 | 2.9086 | 2.9086 | 0.0 | 78.25 Neigh | 0.30514 | 0.30514 | 0.30514 | 0.0 | 8.21 Comm | 0.12293 | 0.12293 | 0.12293 | 0.0 | 3.31 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.0033448 | 0.0033448 | 0.0033448 | 0.0 | 0.09 Other | | 0.3767 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 647 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 : 398514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398514 -526.47757 -526.47757 -8156.6566 -5541.5058 -3238.3525 -15690.111 -526.47757 0 398567 -526.47758 -526.47758 -7588.1728 -3411.4969 -4901.8838 -14451.138 -526.47758 0 Loop time of 0.652944 on 1 procs for 53 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.477569729 -526.477582233 -526.477582233 Force two-norm initial, final = 13.7062 12.5948 Force max component initial, final = 12.4263 11.445 Final line search alpha, max atom move = 1.06656e-07 1.22067e-06 Iterations, force evaluations = 53 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45529 | 0.45529 | 0.45529 | 0.0 | 69.73 Neigh | 0.082906 | 0.082906 | 0.082906 | 0.0 | 12.70 Comm | 0.02455 | 0.02455 | 0.02455 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.07 Other | | 0.08977 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 80 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 : 398567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398567 -526.46435 -526.46435 -7455.008 -3549.9615 -4599.2803 -14215.782 -526.46435 0 398600 -526.46436 -526.46436 -5505.2632 -8309.9461 1674.3025 -9880.146 -526.46436 0 398700 -526.46437 -526.46437 -5137.8336 -8473.3164 2130.2203 -9070.4047 -526.46437 0 398800 -526.46437 -526.46437 -4694.2848 -8454.5617 2463.6704 -8091.9632 -526.46437 0 398900 -526.46446 -526.46446 -6375.8363 -1386.4452 -5850.5345 -11890.529 -526.46446 0 399000 -526.46447 -526.46447 -4810.3888 -461.14246 -5529.8571 -8440.167 -526.46447 0 399090 -526.4646 -526.4646 -3916.6133 6219.3673 -11408.366 -6560.8415 -526.4646 0 Loop time of 4.7644 on 1 procs for 523 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.464349158 -526.464600879 -526.464600942 Force two-norm initial, final = 12.3693 16.1865 Force max component initial, final = 11.2586 9.03498 Final line search alpha, max atom move = 2.53756e-07 2.29268e-06 Iterations, force evaluations = 523 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7275 | 3.7275 | 3.7275 | 0.0 | 78.24 Neigh | 0.39777 | 0.39777 | 0.39777 | 0.0 | 8.35 Comm | 0.16726 | 0.16726 | 0.16726 | 0.0 | 3.51 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.0044279 | 0.0044279 | 0.0044279 | 0.0 | 0.09 Other | | 0.4673 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 878 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 : 399090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399090 -526.43923 -526.43923 -3596.9039 6309.2849 -11061.814 -6038.1825 -526.43923 0 399100 -526.43923 -526.43923 -8041.2229 -4936.4382 -3392.0426 -15795.188 -526.43923 0 399180 -526.43924 -526.43924 -7967.1834 -4468.1934 -3796.5264 -15636.83 -526.43924 0 Loop time of 0.646562 on 1 procs for 90 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 = -526.439228409 -526.439236369 -526.439236369 Force two-norm initial, final = 15.9147 13.4096 Force max component initial, final = 8.76038 12.3835 Final line search alpha, max atom move = 9.85746e-08 1.2207e-06 Iterations, force evaluations = 90 1757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49245 | 0.49245 | 0.49245 | 0.0 | 76.17 Neigh | 0.058264 | 0.058264 | 0.058264 | 0.0 | 9.01 Comm | 0.022703 | 0.022703 | 0.022703 | 0.0 | 3.51 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.11 Other | | 0.07239 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 162 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 : 399180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399180 -526.41034 -526.41034 -7469.7676 -4102.8695 -3425.6527 -14880.781 -526.41034 0 399200 -526.41035 -526.41035 -2150.3439 -2579.7089 -739.539 -3131.7838 -526.41035 0 399300 -526.41036 -526.41036 -1412.2864 -3810.8011 1070.43 -1496.488 -526.41036 0 399400 -526.41042 -526.41042 -7804.1722 -3880.7356 -3880.5908 -15651.19 -526.41042 0 399500 -526.41046 -526.41046 -7495.8103 -6882.9101 -636.163 -14968.358 -526.41046 0 399516 -526.41046 -526.41046 -7082.6879 -2246.2656 -4917.868 -14083.93 -526.41046 0 Loop time of 2.81343 on 1 procs for 336 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.41034487 -526.410460066 -526.410460066 Force two-norm initial, final = 12.6947 12.1647 Force max component initial, final = 11.7848 11.1536 Final line search alpha, max atom move = 1.09445e-07 1.2207e-06 Iterations, force evaluations = 336 6612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1169 | 2.1169 | 2.1169 | 0.0 | 75.24 Neigh | 0.30533 | 0.30533 | 0.30533 | 0.0 | 10.85 Comm | 0.14303 | 0.14303 | 0.14303 | 0.0 | 5.08 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.00 Modify | 0.0029094 | 0.0029094 | 0.0029094 | 0.0 | 0.10 Other | | 0.2452 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 493 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 : 399516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399516 -526.38583 -526.38583 -6517.9688 -1778.941 -4562.0632 -13212.902 -526.38583 0 399596 -526.38584 -526.38584 -6658.0291 -7452.0918 967.45239 -13489.448 -526.38584 0 Loop time of 0.848026 on 1 procs for 80 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.385833211 -526.38583713 -526.38583713 Force two-norm initial, final = 11.368 13.7419 Force max component initial, final = 10.4637 10.6827 Final line search alpha, max atom move = 1.14268e-07 1.2207e-06 Iterations, force evaluations = 80 1571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65537 | 0.65537 | 0.65537 | 0.0 | 77.28 Neigh | 0.074596 | 0.074596 | 0.074596 | 0.0 | 8.80 Comm | 0.019653 | 0.019653 | 0.019653 | 0.0 | 2.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.07 Other | | 0.09778 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 142 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399596 -526.36645 -526.36645 -6278.2387 -7380.1714 1243.6463 -12698.191 -526.36645 0 399600 -526.36645 -526.36645 -7329.3937 -1077.4169 -5849.9303 -15060.834 -526.36645 0 399698 -526.36649 -526.36649 -7572.3961 -3010.8093 -4105.253 -15601.126 -526.36649 0 Loop time of 1.21674 on 1 procs for 102 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.366450355 -526.36648766 -526.36648766 Force two-norm initial, final = 13.2356 13.0872 Force max component initial, final = 10.0561 12.355 Final line search alpha, max atom move = 9.88024e-08 1.2207e-06 Iterations, force evaluations = 102 2009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9006 | 0.9006 | 0.9006 | 0.0 | 74.02 Neigh | 0.16042 | 0.16042 | 0.16042 | 0.0 | 13.18 Comm | 0.041345 | 0.041345 | 0.041345 | 0.0 | 3.40 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.07 Other | | 0.1135 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 164 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 : 399698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399698 -524.26097 -524.26097 -20795846 -45632622 -3959218.2 -12795699 -524.26097 0 399700 -527.05838 -527.05838 -85706.271 -1301430.1 -3707030.3 4751341.6 -527.05838 0 399800 -527.39395 -527.39395 -59500.175 -72537.605 -125331.16 19368.242 -527.39395 0 399900 -527.40045 -527.40045 -23168.729 -29966.494 -2761.7924 -36777.902 -527.40045 0 400000 -527.40244 -527.40244 -37683.586 -80136.482 -5470.7996 -27443.475 -527.40244 0 400100 -527.40295 -527.40295 454.23722 -3022.9396 -324.84118 4710.4924 -527.40295 0 400200 -527.40309 -527.40309 -31643.558 -37581.948 -6576.5979 -50772.129 -527.40309 0 400239 -527.40314 -527.40314 -25684.502 -3350.2049 -13647.731 -60055.57 -527.40314 0 Loop time of 6.04775 on 1 procs for 541 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.2609707 -527.403137742 -527.403137742 Force two-norm initial, final = 38228.9 53.1577 Force max component initial, final = 36137.7 47.541 Final line search alpha, max atom move = 5.13537e-08 2.44141e-06 Iterations, force evaluations = 541 9650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7228 | 4.7228 | 4.7228 | 0.0 | 78.09 Neigh | 0.40936 | 0.40936 | 0.40936 | 0.0 | 6.77 Comm | 0.20763 | 0.20763 | 0.20763 | 0.0 | 3.43 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.020845 | 0.020845 | 0.020845 | 0.0 | 0.34 Other | | 0.687 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 686 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 : 400239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400239 -526.33405 -526.33405 -27676.03 -8560.9954 -13533.836 -60933.257 -526.33405 0 400300 -526.33405 -526.33405 -5091.0576 5224.6618 -9428.9056 -11068.929 -526.33405 0 400400 -526.33434 -526.33434 -6155.8491 -4438.9096 -587.18251 -13441.455 -526.33434 0 400500 -526.33435 -526.33435 -7385.3133 -1681.5 -4305.4814 -16168.959 -526.33435 0 400600 -526.33436 -526.33436 -6681.0627 -2321.2821 -3110.1595 -14611.747 -526.33436 0 400700 -528.57685 -528.57685 -514500.08 -427418.97 46918.457 -1162999.7 -528.57685 0 400757 -528.58171 -528.58171 -164953.76 -25357.422 -88436.013 -381067.85 -528.58171 0 Loop time of 4.69513 on 1 procs for 518 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.334051976 -528.581514785 -528.581713905 Force two-norm initial, final = 50.7133 313.971 Force max component initial, final = 48.2383 300.551 Final line search alpha, max atom move = 5.94159e-09 1.78575e-06 Iterations, force evaluations = 518 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6459 | 3.6459 | 3.6459 | 0.0 | 77.65 Neigh | 0.41006 | 0.41006 | 0.41006 | 0.0 | 8.73 Comm | 0.17978 | 0.17978 | 0.17978 | 0.0 | 3.83 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.0046256 | 0.0046256 | 0.0046256 | 0.0 | 0.10 Other | | 0.4547 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 824 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 : 400757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400757 -528.56886 -528.56886 -164701.93 -25354.79 -88345.679 -380405.33 -528.56886 0 400800 -528.56902 -528.56902 -29809.092 1126.0747 -9027.036 -81526.314 -528.56902 0 400807 -528.56902 -528.56902 -29779.148 1138.0909 -9015.5429 -81459.992 -528.56902 0 Loop time of 0.55421 on 1 procs for 50 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.568858841 -528.569019729 -528.569019729 Force two-norm initial, final = 311.791 68.1955 Force max component initial, final = 298.323 63.883 Final line search alpha, max atom move = 3.82168e-08 2.44141e-06 Iterations, force evaluations = 50 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42677 | 0.42677 | 0.42677 | 0.0 | 77.00 Neigh | 0.058954 | 0.058954 | 0.058954 | 0.0 | 10.64 Comm | 0.036984 | 0.036984 | 0.036984 | 0.0 | 6.67 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.08 Other | | 0.03107 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 88 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 : 400807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400807 -528.56402 -528.56402 -29522.919 1257.8318 -8992.5838 -80834.004 -528.56402 0 400871 -528.56413 -528.56413 -33918.96 -4574.0932 -7413.3605 -89769.425 -528.56413 0 Loop time of 0.479077 on 1 procs for 64 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.564018579 -528.564126871 -528.564126871 Force two-norm initial, final = 67.7348 72.5998 Force max component initial, final = 63.392 70.4001 Final line search alpha, max atom move = 3.4679e-08 2.44141e-06 Iterations, force evaluations = 64 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35838 | 0.35838 | 0.35838 | 0.0 | 74.81 Neigh | 0.026911 | 0.026911 | 0.026911 | 0.0 | 5.62 Comm | 0.038532 | 0.038532 | 0.038532 | 0.0 | 8.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.11 Other | | 0.0547 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 74 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400871 -528.56714 -528.56714 -33665.305 -4338.6307 -7457.9084 -89199.377 -528.56714 0 400900 -528.56716 -528.56716 -33829.822 -825.31068 -11156.863 -89507.292 -528.56716 0 401000 -528.56737 -528.56737 25926.34 15175.808 19793.099 42810.113 -528.56737 0 401100 -528.56786 -528.56786 -33070.872 5422.7483 -17169.045 -87466.32 -528.56786 0 401132 -528.56789 -528.56789 -33933.547 -8150.5029 -4114.0422 -89536.095 -528.56789 0 Loop time of 2.37237 on 1 procs for 261 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.567137237 -528.567889752 -528.567889752 Force two-norm initial, final = 72.1602 72.3024 Force max component initial, final = 69.9529 70.2236 Final line search alpha, max atom move = 3.47662e-08 2.44141e-06 Iterations, force evaluations = 261 4918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9681 | 1.9681 | 1.9681 | 0.0 | 82.96 Neigh | 0.14401 | 0.14401 | 0.14401 | 0.0 | 6.07 Comm | 0.062018 | 0.062018 | 0.062018 | 0.0 | 2.61 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.0022106 | 0.0022106 | 0.0022106 | 0.0 | 0.09 Other | | 0.196 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 356 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 : 401132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401132 -523.71781 -523.71781 564458.82 8037.6836 462175 1223163.8 -523.71781 0 401200 -526.30322 -526.30322 -1241017.2 -2023955 1024333.2 -2723429.7 -526.30322 0 401300 -526.37055 -526.37055 -348749.6 126769.23 -390611.89 -782406.13 -526.37055 0 401400 -526.37221 -526.37221 -29681.628 5572.085 -14181.322 -80435.648 -526.37221 0 401500 -526.37227 -526.37227 -11489.91 -25829.411 31750.897 -40391.216 -526.37227 0 401549 -526.37233 -526.37233 -30189.48 -11141.139 1796.0121 -81223.313 -526.37233 0 Loop time of 3.53472 on 1 procs for 417 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.717808026 -526.372329444 -526.372329444 Force two-norm initial, final = 3607.92 65.8543 Force max component initial, final = 1850.15 63.704 Final line search alpha, max atom move = 3.83242e-08 2.44141e-06 Iterations, force evaluations = 417 7221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7395 | 2.7395 | 2.7395 | 0.0 | 77.50 Neigh | 0.30274 | 0.30274 | 0.30274 | 0.0 | 8.56 Comm | 0.12437 | 0.12437 | 0.12437 | 0.0 | 3.52 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.0034742 | 0.0034742 | 0.0034742 | 0.0 | 0.10 Other | | 0.3645 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 663 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 : 401549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401549 -525.85934 -525.85934 15722671 252349.06 12148257 34767406 -525.85934 0 401600 -532.26554 -532.26554 -388383.8 -222594.48 -60738.595 -881818.33 -532.26554 0 401700 -532.27062 -532.27062 -90206.973 -16365.864 -37281.046 -216974.01 -532.27062 0 401713 -532.27207 -532.27207 -131611.48 -35049.946 -52302.328 -307482.17 -532.27207 0 Loop time of 1.18359 on 1 procs for 164 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.859338598 -532.272067155 -532.272067155 Force two-norm initial, final = 30705.1 260.916 Force max component initial, final = 27267.7 241.161 Final line search alpha, max atom move = 2.02471e-08 4.88281e-06 Iterations, force evaluations = 164 2899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90823 | 0.90823 | 0.90823 | 0.0 | 76.73 Neigh | 0.10197 | 0.10197 | 0.10197 | 0.0 | 8.62 Comm | 0.03883 | 0.03883 | 0.03883 | 0.0 | 3.28 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.0013072 | 0.0013072 | 0.0013072 | 0.0 | 0.11 Other | | 0.1332 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 284 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401713 -528.37375 -528.37375 2273465.2 -12227.223 1805698.9 5026924.1 -528.37375 0 401800 -529.88442 -529.88442 -1189918.6 -448818.45 -477592.8 -2643344.6 -529.88442 0 401900 -529.89745 -529.89745 -3305.1828 -18210.649 29673.503 -21378.403 -529.89745 0 401959 -529.89751 -529.89751 -28269.373 -3094.1779 -5268.6473 -76445.293 -529.89751 0 Loop time of 2.41193 on 1 procs for 246 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.373750282 -529.89750995 -529.89750995 Force two-norm initial, final = 5109.05 65.9979 Force max component initial, final = 3942.79 59.9583 Final line search alpha, max atom move = 4.07184e-08 2.44141e-06 Iterations, force evaluations = 246 4298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8766 | 1.8766 | 1.8766 | 0.0 | 77.80 Neigh | 0.19696 | 0.19696 | 0.19696 | 0.0 | 8.17 Comm | 0.086849 | 0.086849 | 0.086849 | 0.0 | 3.60 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.0020845 | 0.0020845 | 0.0020845 | 0.0 | 0.09 Other | | 0.2494 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 359 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 : 401959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401959 -529.49213 -529.49213 -1634050.7 -10122.379 -1243388.5 -3648641.1 -529.49213 0 402000 -529.53397 -529.53397 -1484.3281 -304119.32 320714.38 -21048.05 -529.53397 0 402100 -529.53605 -529.53605 -29517.67 13752.181 -24000.191 -78304.998 -529.53605 0 402200 -529.53615 -529.53615 -27460.381 -18650.095 10260.178 -73991.227 -529.53615 0 402300 -529.53666 -529.53666 14437.773 9041.8174 15399.707 18871.796 -529.53666 0 402400 -529.53807 -529.53807 -20583.448 -26551.736 23210.569 -58409.177 -529.53807 0 402500 -529.5383 -529.5383 -30877.359 -11465.836 136.78585 -81303.028 -529.5383 0 402520 -529.53833 -529.53833 -30830.588 -12435.874 1121.0649 -81176.956 -529.53833 0 Loop time of 6.23836 on 1 procs for 561 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.492130401 -529.538332203 -529.538332203 Force two-norm initial, final = 3178.23 67.7712 Force max component initial, final = 2861.53 63.6713 Final line search alpha, max atom move = 3.83439e-08 2.44141e-06 Iterations, force evaluations = 561 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.79 | 4.79 | 4.79 | 0.0 | 76.78 Neigh | 0.63096 | 0.63096 | 0.63096 | 0.0 | 10.11 Comm | 0.19591 | 0.19591 | 0.19591 | 0.0 | 3.14 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.02056 | 0.02056 | 0.02056 | 0.0 | 0.33 Other | | 0.6008 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 912 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 : 402520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402520 -518.87665 -518.87665 9212519 -1098.2561 7044826.6 20593829 -518.87665 0 402600 -527.21401 -527.21401 -1874062.2 -1528753.3 56308.097 -4149741.3 -527.21401 0 402700 -527.35035 -527.35035 -468362.64 -54724.221 -299247.73 -1051116 -527.35035 0 402800 -527.35274 -527.35274 -99631.577 -11953.271 -52170.292 -234771.17 -527.35274 0 402900 -527.35298 -527.35298 -21199.266 -26122.193 22645.892 -60121.495 -527.35298 0 402955 -527.35299 -527.35299 -28429.272 -11289.316 2051.1837 -76049.685 -527.35299 0 Loop time of 4.67763 on 1 procs for 435 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -518.876651927 -527.352994444 -527.352994444 Force two-norm initial, final = 18706.9 61.8027 Force max component initial, final = 16152.6 59.6426 Final line search alpha, max atom move = 4.09336e-08 2.44139e-06 Iterations, force evaluations = 435 7287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.54 | 3.54 | 3.54 | 0.0 | 75.68 Neigh | 0.50491 | 0.50491 | 0.50491 | 0.0 | 10.79 Comm | 0.14526 | 0.14526 | 0.14526 | 0.0 | 3.11 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.00 Modify | 0.023559 | 0.023559 | 0.023559 | 0.0 | 0.50 Other | | 0.4638 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 655 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 : 402955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402955 -504.23848 -504.23848 -7995105.2 -15678803 9268410 -17574923 -504.23848 0 403000 -527.89348 -527.89348 -1336620.8 -1648516.5 601288.49 -2962634.3 -527.89348 0 403100 -528.37314 -528.37314 -2727835.8 -3895845.7 1736436.1 -6024097.7 -528.37314 0 403200 -528.70915 -528.70915 185148.63 77317.304 67472.16 410656.44 -528.70915 0 403300 -529.57883 -529.57883 -114169.2 -187863.13 99328.373 -253972.85 -529.57883 0 403400 -529.59264 -529.59264 -91929.163 -281702.85 212419.48 -206504.12 -529.59264 0 403500 -529.60542 -529.60542 -157705.07 4318.5646 -128410.83 -349022.94 -529.60542 0 403583 -529.60611 -529.60611 -30206.921 -768.02904 -22170.139 -67682.594 -529.60611 0 Loop time of 7.09697 on 1 procs for 628 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -504.238481954 -529.606105383 -529.606105383 Force two-norm initial, final = 24701.2 68.3927 Force max component initial, final = 13781.5 53.071 Final line search alpha, max atom move = 4.60026e-08 2.44141e-06 Iterations, force evaluations = 628 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4293 | 5.4293 | 5.4293 | 0.0 | 76.50 Neigh | 0.64789 | 0.64789 | 0.64789 | 0.0 | 9.13 Comm | 0.23129 | 0.23129 | 0.23129 | 0.0 | 3.26 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.0056102 | 0.0056102 | 0.0056102 | 0.0 | 0.08 Other | | 0.7828 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 913 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 : 403583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403583 -526.05726 -526.05726 -23020815 -18670.079 -17804120 -51239654 -526.05726 0 403600 -530.5499 -530.5499 -5052883.9 -536156.04 -3472566.4 -11149929 -530.5499 0 403700 -530.65529 -530.65529 -679381.47 -585960.48 52520.206 -1504704.1 -530.65529 0 403800 -530.67988 -530.67988 24381.402 -62946.676 90025.037 46065.845 -530.67988 0 403900 -530.68281 -530.68281 24094.691 37616.959 -8933.2451 43600.359 -530.68281 0 404000 -530.68432 -530.68432 6284.8592 13204.508 3713.5754 1936.4945 -530.68432 0 404016 -530.68434 -530.68434 -30478.971 -13697.808 1867.7035 -79606.81 -530.68434 0 Loop time of 4.727 on 1 procs for 433 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.057261951 -530.684342309 -530.684342309 Force two-norm initial, final = 44442.1 68.842 Force max component initial, final = 40172.3 62.411 Final line search alpha, max atom move = 3.91182e-08 2.44141e-06 Iterations, force evaluations = 433 7033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7178 | 3.7178 | 3.7178 | 0.0 | 78.65 Neigh | 0.38478 | 0.38478 | 0.38478 | 0.0 | 8.14 Comm | 0.17362 | 0.17362 | 0.17362 | 0.0 | 3.67 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.0036526 | 0.0036526 | 0.0036526 | 0.0 | 0.08 Other | | 0.447 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 668 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 : 404016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404016 -525.48538 -525.48538 -3393920.7 -25360.434 -2898918.5 -7257483.2 -525.48538 0 404100 -526.44209 -526.44209 6648.097 -129081.13 144512.63 4512.7932 -526.44209 0 404173 -526.44281 -526.44281 -18617.144 10368.755 -12186.735 -54033.452 -526.44281 0 Loop time of 1.07409 on 1 procs for 157 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.485383959 -526.442814684 -526.442814684 Force two-norm initial, final = 9623.68 53.4413 Force max component initial, final = 5689.41 42.3585 Final line search alpha, max atom move = 5.76366e-08 2.4414e-06 Iterations, force evaluations = 157 2807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81836 | 0.81836 | 0.81836 | 0.0 | 76.19 Neigh | 0.1209 | 0.1209 | 0.1209 | 0.0 | 11.26 Comm | 0.036808 | 0.036808 | 0.036808 | 0.0 | 3.43 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.001256 | 0.001256 | 0.001256 | 0.0 | 0.12 Other | | 0.09675 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 250 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 : 404173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404173 -525.80951 -525.80951 15303120 137528.4 12248025 33523808 -525.80951 0 404200 -529.41083 -529.41083 -1479567.8 -352301.26 -754389.34 -3332012.7 -529.41083 0 404300 -529.45948 -529.45948 -669433.9 51599.309 -568907.14 -1490993.9 -529.45948 0 404400 -529.46391 -529.46391 -95226.574 58896.801 -121599.93 -222976.59 -529.46391 0 404500 -529.46439 -529.46439 -94271.445 -117087.38 57779.12 -223506.08 -529.46439 0 404537 -529.46454 -529.46454 -93708.501 61283.38 -122850.16 -219558.73 -529.46454 0 Loop time of 2.81334 on 1 procs for 364 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.809513009 -529.464544077 -529.464544077 Force two-norm initial, final = 29408.7 220.39 Force max component initial, final = 26280.2 172.128 Final line search alpha, max atom move = 2.83673e-08 4.88281e-06 Iterations, force evaluations = 364 6406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1629 | 2.1629 | 2.1629 | 0.0 | 76.88 Neigh | 0.28968 | 0.28968 | 0.28968 | 0.0 | 10.30 Comm | 0.083513 | 0.083513 | 0.083513 | 0.0 | 2.97 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.0028276 | 0.0028276 | 0.0028276 | 0.0 | 0.10 Other | | 0.2744 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 620 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 : 404537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404537 -510.52955 -510.52955 27260122 476798.55 20986152 60317416 -510.52955 0 404600 -522.14508 -522.14508 -4064328.4 -19335.377 -3260399.8 -8913249.9 -522.14508 0 404700 -522.41988 -522.41988 -170431.29 9773.0933 -155702.67 -365364.3 -522.41988 0 404800 -524.76869 -524.76869 -682047.05 -183032.94 -358474.53 -1504633.7 -524.76869 0 404900 -524.90455 -524.90455 -153810.39 -328866.88 206185.85 -338750.13 -524.90455 0 405000 -524.93446 -524.93446 941.78766 -16920.54 12582.604 7163.2986 -524.93446 0 405100 -524.9347 -524.9347 7491.7268 -36278.643 36882.337 21871.486 -524.9347 0 405146 -524.93475 -524.93475 -7887.2833 -10579.182 -551.18276 -12531.485 -524.93475 0 Loop time of 5.26073 on 1 procs for 609 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -510.529546376 -524.934746848 -524.93474708 Force two-norm initial, final = 53095.9 15.1985 Force max component initial, final = 47288.5 9.89756 Final line search alpha, max atom move = 5.18261e-08 5.12952e-07 Iterations, force evaluations = 609 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0757 | 4.0757 | 4.0757 | 0.0 | 77.47 Neigh | 0.34785 | 0.34785 | 0.34785 | 0.0 | 6.61 Comm | 0.20652 | 0.20652 | 0.20652 | 0.0 | 3.93 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.004869 | 0.004869 | 0.004869 | 0.0 | 0.09 Other | | 0.6257 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3442 ave 3442 max 3442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 769 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 : 405146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405146 -522.23088 -522.23088 -42106878 -1015755.5 -32766684 -92538194 -522.23088 0 405200 -527.70774 -527.70774 -449258.94 -68939.798 -298583.79 -980253.23 -527.70774 0 405300 -527.72124 -527.72124 -94886.651 -8519.951 -72330.477 -203809.53 -527.72124 0 405400 -527.72134 -527.72134 -22660.576 4246.7559 -27226.569 -45001.914 -527.72134 0 405500 -527.72148 -527.72148 5070.0015 -10835.597 9860.1898 16185.412 -527.72148 0 405600 -527.72149 -527.72149 -12297.051 -13162.051 -1452.3218 -22276.78 -527.72149 0 405700 -527.72151 -527.72151 -26750.571 -6161.0807 -20006.934 -54083.697 -527.72151 0 405709 -527.72152 -527.72152 -3125.4051 -4227.6447 -3181.0708 -1967.4998 -527.72152 0 Loop time of 5.25934 on 1 procs for 563 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.230878968 -527.721515032 -527.72151506 Force two-norm initial, final = 79126.3 4.85012 Force max component initial, final = 73039 3.33645 Final line search alpha, max atom move = 7.8837e-08 2.63036e-07 Iterations, force evaluations = 563 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0984 | 4.0984 | 4.0984 | 0.0 | 77.93 Neigh | 0.45859 | 0.45859 | 0.45859 | 0.0 | 8.72 Comm | 0.2261 | 0.2261 | 0.2261 | 0.0 | 4.30 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.004581 | 0.004581 | 0.004581 | 0.0 | 0.09 Other | | 0.4716 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 657 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 : 405709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405709 -525.30604 -525.30604 4380428.1 147870.32 3409835.8 9583578.1 -525.30604 0 405800 -525.66569 -525.66569 -238608.16 55277.319 -247571.89 -523529.91 -525.66569 0 405900 -525.66758 -525.66758 -7673.7372 6595.1242 -17237.686 -12378.65 -525.66758 0 406000 -525.66763 -525.66763 -7378.8494 -3305.4983 -7287.667 -11543.383 -525.66763 0 406100 -525.66769 -525.66769 -23335.109 -6330.0703 -16869.793 -46805.465 -525.66769 0 406200 -525.66791 -525.66791 -2871.6368 -4699.4786 -2054.6996 -1860.7321 -525.66791 0 406274 -525.668 -525.668 -7865.7023 -10401.057 -242.94645 -12953.103 -525.668 0 Loop time of 4.32512 on 1 procs for 565 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.306039217 -525.667996701 -525.667996911 Force two-norm initial, final = 8435.92 14.8016 Force max component initial, final = 7563.1 10.2211 Final line search alpha, max atom move = 4.81012e-08 4.91648e-07 Iterations, force evaluations = 565 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4276 | 3.4276 | 3.4276 | 0.0 | 79.25 Neigh | 0.33725 | 0.33725 | 0.33725 | 0.0 | 7.80 Comm | 0.14394 | 0.14394 | 0.14394 | 0.0 | 3.33 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.0045688 | 0.0045688 | 0.0045688 | 0.0 | 0.11 Other | | 0.4117 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 626 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 : 406274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406274 -524.46999 -524.46999 -6885.3713 -10466.759 320.23385 -10509.589 -524.46999 0 406300 -524.47001 -524.47001 -2791.1608 -3755.7291 -3112.543 -1505.2104 -524.47001 0 406400 -524.47027 -524.47027 6879.1033 1350.4227 -568.21073 19855.098 -524.47027 0 406500 -524.47039 -524.47039 -20075.693 -24170.851 3632.5448 -39688.773 -524.47039 0 406600 -524.47043 -524.47043 -4299.2947 -15248.621 7500.7571 -5150.0204 -524.47043 0 406700 -524.47048 -524.47048 -12711.712 -17589.098 3132.1455 -23678.185 -524.47048 0 406800 -524.47058 -524.47058 -1965.4353 -2138.1709 -3648.0635 -110.07135 -524.47058 0 406814 -524.4706 -524.4706 -63758.721 -8107.2102 -46186.98 -136981.97 -524.4706 0 Loop time of 4.83994 on 1 procs for 540 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.469989477 -524.470604796 -524.470604796 Force two-norm initial, final = 13.5746 117.717 Force max component initial, final = 8.29333 108.077 Final line search alpha, max atom move = 4.51781e-08 4.8827e-06 Iterations, force evaluations = 540 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9135 | 3.9135 | 3.9135 | 0.0 | 80.86 Neigh | 0.21304 | 0.21304 | 0.21304 | 0.0 | 4.40 Comm | 0.18767 | 0.18767 | 0.18767 | 0.0 | 3.88 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.017187 | 0.017187 | 0.017187 | 0.0 | 0.36 Other | | 0.5083 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 457 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 : 406814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406814 -524.67712 -524.67712 4675520.6 7750668 3643047.9 2632845.9 -524.67712 0 406900 -525.34939 -525.34939 9679.0044 -466.97357 3804.8716 25699.115 -525.34939 0 407000 -525.34941 -525.34941 -5461.1687 -1746.7813 -2829.2792 -11807.445 -525.34941 0 407045 -525.34941 -525.34941 -5015.4244 -1169.1541 -2666.3762 -11210.743 -525.34941 0 Loop time of 2.5051 on 1 procs for 231 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.677116399 -525.349414278 -525.349414278 Force two-norm initial, final = 7216.33 10.2946 Force max component initial, final = 6115.42 8.84733 Final line search alpha, max atom move = 1.37974e-07 1.2207e-06 Iterations, force evaluations = 231 4334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9938 | 1.9938 | 1.9938 | 0.0 | 79.59 Neigh | 0.17356 | 0.17356 | 0.17356 | 0.0 | 6.93 Comm | 0.12596 | 0.12596 | 0.12596 | 0.0 | 5.03 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.0021629 | 0.0021629 | 0.0021629 | 0.0 | 0.09 Other | | 0.2095 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 251 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 : 407045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407045 -524.12201 -524.12201 -7999.759 -7114.1103 -5157.742 -11727.425 -524.12201 0 407058 -524.12202 -524.12202 -82348.716 -23729.115 -47357.819 -175959.21 -524.12202 0 Loop time of 0.142924 on 1 procs for 13 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.122008302 -524.122018693 -524.122018693 Force two-norm initial, final = 12.467 148.512 Force max component initial, final = 9.25481 138.859 Final line search alpha, max atom move = 3.51637e-08 4.88281e-06 Iterations, force evaluations = 13 203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094994 | 0.094994 | 0.094994 | 0.0 | 66.46 Neigh | 0.0075614 | 0.0075614 | 0.0075614 | 0.0 | 5.29 Comm | 0.018885 | 0.018885 | 0.018885 | 0.0 | 13.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.08 Other | | 0.02136 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 18 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 : 407058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407058 -523.93796 -523.93796 -81930.047 -24108.334 -47207.632 -174474.17 -523.93796 0 407100 -523.93805 -523.93805 184.06374 -3788.1356 -2540.3378 6880.6646 -523.93805 0 407157 -523.93847 -523.93847 -17587.808 -4326.9833 -16430.977 -32005.462 -523.93847 0 Loop time of 0.99285 on 1 procs for 99 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.937963972 -523.938468965 -523.938468965 Force two-norm initial, final = 147.43 36.5399 Force max component initial, final = 137.688 25.2548 Final line search alpha, max atom move = 9.66707e-08 2.4414e-06 Iterations, force evaluations = 99 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76238 | 0.76238 | 0.76238 | 0.0 | 76.79 Neigh | 0.078926 | 0.078926 | 0.078926 | 0.0 | 7.95 Comm | 0.034995 | 0.034995 | 0.034995 | 0.0 | 3.52 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.08 Other | | 0.1157 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 89 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407157 -523.75934 -523.75934 -17110.259 -4646.6145 -16213.805 -30470.359 -523.75934 0 407200 -523.75937 -523.75937 -6387.4164 -4885.1128 -6880.6092 -7396.5272 -523.75937 0 407300 -523.75968 -523.75968 -8444.9224 -8592.0703 -4530.7076 -12211.989 -523.75968 0 407400 -523.76034 -523.76034 -65798.213 -24809.053 -31752.554 -140833.03 -523.76034 0 407500 -523.76053 -523.76053 3919.3164 -7407.42 4348.706 14816.663 -523.76053 0 407600 -523.76086 -523.76086 -16291.001 -15542.451 -3356.7209 -29973.831 -523.76086 0 407697 -523.76097 -523.76097 -6418.6527 -4353.1206 -6578.3286 -8324.5089 -523.76097 0 Loop time of 6.15455 on 1 procs for 540 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.759336298 -523.760974083 -523.760974083 Force two-norm initial, final = 35.7013 10.3538 Force max component initial, final = 24.0441 6.56692 Final line search alpha, max atom move = 1.85886e-07 1.2207e-06 Iterations, force evaluations = 540 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0226 | 5.0226 | 5.0226 | 0.0 | 81.61 Neigh | 0.24478 | 0.24478 | 0.24478 | 0.0 | 3.98 Comm | 0.19273 | 0.19273 | 0.19273 | 0.0 | 3.13 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.017485 | 0.017485 | 0.017485 | 0.0 | 0.28 Other | | 0.6769 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 458 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 : 407697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407697 -523.76167 -523.76167 -6419.0579 -4352.9789 -6575.6077 -8328.5872 -523.76167 0 407700 -523.76167 -523.76167 -27052.189 -31019.303 4168.2009 -54305.464 -523.76167 0 407800 -523.76173 -523.76173 -7416.6994 -12001.562 225.87075 -10474.407 -523.76173 0 407900 -523.76183 -523.76183 8538.8646 -7164.613 8385.7213 24395.486 -523.76183 0 408000 -523.76188 -523.76188 -22973.298 -8612.1547 -15320.813 -44986.925 -523.76188 0 408100 -523.7625 -523.7625 24416.309 -13277.868 28070.96 58455.834 -523.7625 0 408200 -523.76268 -523.76268 -10768.455 -5584.3947 -8248.5987 -18472.371 -523.76268 0 408234 -523.76271 -523.76271 -6321.859 -5291.6469 -4871.9354 -8801.9947 -523.76271 0 Loop time of 6.13493 on 1 procs for 537 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.761668574 -523.762712952 -523.762712952 Force two-norm initial, final = 10.3542 11.1502 Force max component initial, final = 6.57063 6.94279 Final line search alpha, max atom move = 1.75807e-07 1.22059e-06 Iterations, force evaluations = 537 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8547 | 4.8547 | 4.8547 | 0.0 | 79.13 Neigh | 0.32338 | 0.32338 | 0.32338 | 0.0 | 5.27 Comm | 0.27587 | 0.27587 | 0.27587 | 0.0 | 4.50 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.00 Modify | 0.029425 | 0.029425 | 0.029425 | 0.0 | 0.48 Other | | 0.6514 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 439 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 : 408234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408234 -523.59817 -523.59817 -5807.8272 -5490.6306 -4621.8778 -7310.9732 -523.59817 0 408271 -523.59822 -523.59822 -22625.83 -9235.7071 -14176.499 -44465.283 -523.59822 0 Loop time of 0.497603 on 1 procs for 37 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.598174606 -523.598223698 -523.598223698 Force two-norm initial, final = 10.5495 39.1109 Force max component initial, final = 5.767 35.0746 Final line search alpha, max atom move = 6.96062e-08 2.44141e-06 Iterations, force evaluations = 37 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36292 | 0.36292 | 0.36292 | 0.0 | 72.93 Neigh | 0.031728 | 0.031728 | 0.031728 | 0.0 | 6.38 Comm | 0.0090096 | 0.0090096 | 0.0090096 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.07 Other | | 0.09362 | | | 18.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 44 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 : 408271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408271 -523.45753 -523.45753 -22099.131 -9248.8597 -13942.891 -43105.643 -523.45753 0 408300 -523.45757 -523.45757 -3784.1776 -6774.085 -2432.413 -2146.0348 -523.45757 0 408400 -523.45762 -523.45762 -16097.974 -9200.3216 -9251.2842 -29842.316 -523.45762 0 408500 -523.45882 -523.45882 -29275.951 -13773.4 -14473.45 -59581.003 -523.45882 0 408600 -523.45889 -523.45889 -13445.67 -7405.0546 -8433.0661 -24498.889 -523.45889 0 408700 -523.45896 -523.45896 -7251.7167 -2813.2077 -8034.9528 -10906.99 -523.45896 0 408800 -523.45957 -523.45957 42201.644 14509.263 13836.729 98258.938 -523.45957 0 408809 -523.45957 -523.45957 -6014.6989 -4126.2879 -5527.0053 -8390.8034 -523.45957 0 Loop time of 4.13628 on 1 procs for 538 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.457531027 -523.459572743 -523.459572743 Force two-norm initial, final = 38.129 10.3246 Force max component initial, final = 34.0021 6.61675 Final line search alpha, max atom move = 1.84486e-07 1.2207e-06 Iterations, force evaluations = 538 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3746 | 3.3746 | 3.3746 | 0.0 | 81.59 Neigh | 0.1779 | 0.1779 | 0.1779 | 0.0 | 4.30 Comm | 0.13509 | 0.13509 | 0.13509 | 0.0 | 3.27 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.0048299 | 0.0048299 | 0.0048299 | 0.0 | 0.12 Other | | 0.4437 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 448 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 : 408809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408809 -523.35145 -523.35145 -5521.1815 -3935.9412 -5368.6961 -7258.9071 -523.35145 0 408900 -523.35169 -523.35169 -20444.454 -11329.059 -9699.5129 -40304.79 -523.35169 0 408957 -523.35171 -523.35171 -19126.81 -5624.3692 -14227.663 -37528.396 -523.35171 0 Loop time of 1.19504 on 1 procs for 148 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.351451374 -523.351708756 -523.351708756 Force two-norm initial, final = 9.77573 33.8037 Force max component initial, final = 5.72465 29.5953 Final line search alpha, max atom move = 8.2493e-08 2.44141e-06 Iterations, force evaluations = 148 2776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94963 | 0.94963 | 0.94963 | 0.0 | 79.46 Neigh | 0.069261 | 0.069261 | 0.069261 | 0.0 | 5.80 Comm | 0.044937 | 0.044937 | 0.044937 | 0.0 | 3.76 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.0064626 | 0.0064626 | 0.0064626 | 0.0 | 0.54 Other | | 0.1247 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 148 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 : 408957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408957 -517.07586 -517.07586 10420813 6958276.1 18282765 6021398.9 -517.07586 0 409000 -524.15628 -524.15628 12674.591 66568.802 1666.1185 -30211.146 -524.15628 0 409100 -524.15654 -524.15654 31467.24 6180.8614 28337.405 59883.452 -524.15654 0 409200 -524.15664 -524.15664 -9135.7612 -9013.3042 5529.2077 -23923.187 -524.15664 0 409300 -526.07493 -526.07493 -39448.544 -19959.524 -2652.8369 -95733.27 -526.07493 0 409400 -526.0751 -526.0751 13800.074 7967.1202 14294.871 19138.232 -526.0751 0 409499 -526.07518 -526.07518 2078.1109 -7940.9721 23980.567 -9805.262 -526.07518 0 Loop time of 4.2056 on 1 procs for 542 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -517.075863191 -526.075180505 -526.07518169 Force two-norm initial, final = 16590.3 24.1022 Force max component initial, final = 14418.1 18.9077 Final line search alpha, max atom move = 2.24729e-08 4.24911e-07 Iterations, force evaluations = 542 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3165 | 3.3165 | 3.3165 | 0.0 | 78.86 Neigh | 0.28446 | 0.28446 | 0.28446 | 0.0 | 6.76 Comm | 0.14596 | 0.14596 | 0.14596 | 0.0 | 3.47 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.00 Modify | 0.0050113 | 0.0050113 | 0.0050113 | 0.0 | 0.12 Other | | 0.4536 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 642 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 : 409499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409499 -521.62135 -521.62135 -5998086.1 -14524621 1700.7976 -3471338.2 -521.62135 0 409500 -521.78208 -521.78208 5729495.3 -3045007.6 3198415.7 17035078 -521.78208 0 409600 -526.2167 -526.2167 -2571.2334 -9165.0898 565.4758 885.91373 -526.2167 0 409688 -526.21697 -526.21697 -6110.2382 -287.37341 -4868.4671 -13174.874 -526.21697 0 Loop time of 1.23494 on 1 procs for 189 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 = -521.621353615 -526.21696739 -526.21696739 Force two-norm initial, final = 11918.2 13.6164 Force max component initial, final = 11456.6 10.3808 Final line search alpha, max atom move = 1.17589e-07 1.22066e-06 Iterations, force evaluations = 189 3526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99289 | 0.99289 | 0.99289 | 0.0 | 80.40 Neigh | 0.067937 | 0.067937 | 0.067937 | 0.0 | 5.50 Comm | 0.044122 | 0.044122 | 0.044122 | 0.0 | 3.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.0015826 | 0.0015826 | 0.0015826 | 0.0 | 0.13 Other | | 0.1284 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 194 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 : 409688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409688 -525.17075 -525.17075 -7495.5515 -3806.3496 -4752.211 -13928.094 -525.17075 0 409700 -525.17075 -525.17075 -606.60927 -6522.4149 3346.8469 1355.7402 -525.17075 0 409800 -525.17081 -525.17081 -1412.7479 -6017.0698 2210.3219 -431.49579 -525.17081 0 409900 -525.17083 -525.17083 -51100.008 -27082.571 -15872.956 -110344.5 -525.17083 0 410000 -525.17099 -525.17099 -15360.175 -17053.168 2310.6172 -31337.974 -525.17099 0 410100 -525.17105 -525.17105 -5443.0712 304.47705 -7295.3031 -9338.3875 -525.17105 0 410200 -525.17144 -525.17144 -26300.061 -12617.08 -10723.235 -55559.867 -525.17144 0 410208 -525.17144 -525.17144 4215.8188 -544.19741 1246.815 11944.839 -525.17144 0 Loop time of 4.38692 on 1 procs for 520 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.170748409 -525.17144159 -525.171441659 Force two-norm initial, final = 14.2933 10.3628 Force max component initial, final = 10.9759 9.41243 Final line search alpha, max atom move = 3.05026e-07 2.87103e-06 Iterations, force evaluations = 520 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5049 | 3.5049 | 3.5049 | 0.0 | 79.90 Neigh | 0.34254 | 0.34254 | 0.34254 | 0.0 | 7.81 Comm | 0.15871 | 0.15871 | 0.15871 | 0.0 | 3.62 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.0046685 | 0.0046685 | 0.0046685 | 0.0 | 0.11 Other | | 0.3759 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 669 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 : 410208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410208 -525.20916 -525.20916 4062.943 -561.0028 1216.7138 11533.118 -525.20916 0 410300 -525.20919 -525.20919 -7713.4212 -1864.6776 -6726.2126 -14549.373 -525.20919 0 410400 -525.21082 -525.21082 -21318.052 5851.241 -24811.444 -44993.953 -525.21082 0 410500 -525.21085 -525.21085 -5804.5035 274.77772 -6933.8913 -10754.397 -525.21085 0 410600 -525.21095 -525.21095 -37090.369 -28705.636 -2504.2243 -80061.247 -525.21095 0 410700 -525.211 -525.211 -866.3565 -6080.3684 3385.7347 95.564245 -525.211 0 410727 -525.21119 -525.21119 -3555.5424 -6028.8572 1252.3499 -5890.1197 -525.21119 0 Loop time of 3.92549 on 1 procs for 519 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.209164325 -525.211186856 -525.211187502 Force two-norm initial, final = 10.0267 9.21778 Force max component initial, final = 9.08824 4.75077 Final line search alpha, max atom move = 1.34448e-06 6.38734e-06 Iterations, force evaluations = 519 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1772 | 3.1772 | 3.1772 | 0.0 | 80.94 Neigh | 0.26634 | 0.26634 | 0.26634 | 0.0 | 6.78 Comm | 0.13263 | 0.13263 | 0.13263 | 0.0 | 3.38 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.00 Modify | 0.0044923 | 0.0044923 | 0.0044923 | 0.0 | 0.11 Other | | 0.3447 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 670 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 : 410727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410727 -525.28703 -525.28703 -3940.292 -6248.7246 1151.0361 -6723.1877 -525.28703 0 410800 -525.28703 -525.28703 -4595.4218 986.43902 -6640.5167 -8132.1876 -525.28703 0 410900 -525.28705 -525.28705 186.39362 -1877.1785 17.670421 2418.6889 -525.28705 0 411000 -525.28708 -525.28708 -6836.9045 -646.15214 -6758.8923 -13105.669 -525.28708 0 411100 -525.28731 -525.28731 -9643.8216 -3404.1914 -6147.7233 -19379.55 -525.28731 0 411200 -525.28888 -525.28888 -221.96928 3405.7945 -5197.5033 1125.801 -525.28888 0 411234 -525.28892 -525.28892 -15877.227 8384.3791 -22536.392 -33479.668 -525.28892 0 Loop time of 5.76396 on 1 procs for 507 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.287030688 -525.288923722 -525.288923738 Force two-norm initial, final = 9.56274 34.5266 Force max component initial, final = 5.29745 26.3759 Final line search alpha, max atom move = 9.05304e-08 2.38782e-06 Iterations, force evaluations = 507 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5767 | 4.5767 | 4.5767 | 0.0 | 79.40 Neigh | 0.40836 | 0.40836 | 0.40836 | 0.0 | 7.08 Comm | 0.25896 | 0.25896 | 0.25896 | 0.0 | 4.49 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.00 Modify | 0.005008 | 0.005008 | 0.005008 | 0.0 | 0.09 Other | | 0.5149 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 663 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 : 411234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411234 -525.40252 -525.40252 -16363.352 8266.4448 -22740.556 -34615.946 -525.40252 0 411300 -525.40253 -525.40253 -8267.6825 -6291.1703 -1728.5801 -16783.297 -525.40253 0 411400 -525.40345 -525.40345 -2439.6979 -8154.2352 4956.3886 -4121.2471 -525.40345 0 411500 -525.40351 -525.40351 -4775.0843 1219.9708 -6318.6137 -9226.61 -525.40351 0 411600 -525.40357 -525.40357 -4152.2351 -4394.1603 -175.67412 -7886.8709 -525.40357 0 411700 -525.40359 -525.40359 -1641.3776 -895.12046 -1708.3281 -2320.6843 -525.40359 0 411746 -525.40473 -525.40473 -8648.989 -8577.0574 638.24873 -18008.158 -525.40473 0 Loop time of 6.12449 on 1 procs for 512 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.402516503 -525.404728642 -525.404728694 Force two-norm initial, final = 35.2522 18.0214 Force max component initial, final = 27.2732 14.1862 Final line search alpha, max atom move = 6.77173e-08 9.60652e-07 Iterations, force evaluations = 512 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8678 | 4.8678 | 4.8678 | 0.0 | 79.48 Neigh | 0.42074 | 0.42074 | 0.42074 | 0.0 | 6.87 Comm | 0.24384 | 0.24384 | 0.24384 | 0.0 | 3.98 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.0050147 | 0.0050147 | 0.0050147 | 0.0 | 0.08 Other | | 0.587 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 630 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 : 411746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411746 -524.67707 -524.67707 -23207703 -18142271 -1947.5548 -51478889 -524.67707 0 411800 -527.47545 -527.47545 -19899.044 -9069.0736 -8145.6836 -42482.375 -527.47545 0 411900 -527.47549 -527.47549 -7581.5838 -786.98334 -6315.939 -15641.829 -527.47549 0 412000 -527.47549 -527.47549 -8721.4383 -3256.1959 -4717.1049 -18191.014 -527.47549 0 412100 -530.46339 -530.46339 -331945.33 -335759.89 51077.614 -711153.71 -530.46339 0 412153 -530.4946 -530.4946 -4261.7878 -4284.8506 -1323.5802 -7176.9325 -530.4946 0 Loop time of 4.78824 on 1 procs for 407 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.677072641 -530.49460224 -530.49460224 Force two-norm initial, final = 44614.3 10.0873 Force max component initial, final = 40557 5.64917 Final line search alpha, max atom move = 2.16047e-07 1.22049e-06 Iterations, force evaluations = 407 7817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.737 | 3.737 | 3.737 | 0.0 | 78.04 Neigh | 0.43589 | 0.43589 | 0.43589 | 0.0 | 9.10 Comm | 0.17729 | 0.17729 | 0.17729 | 0.0 | 3.70 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.00 Modify | 0.0038476 | 0.0038476 | 0.0038476 | 0.0 | 0.08 Other | | 0.4342 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 613 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 : 412153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412153 -528.73566 -528.73566 -11603.202 -9301.3111 -1376.7958 -24131.5 -528.73566 0 412182 -528.73566 -528.73566 38932.923 -6603.8028 35815.496 87587.076 -528.73566 0 Loop time of 0.438157 on 1 procs for 29 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -528.735657635 -528.735661695 -528.735661695 Force two-norm initial, final = 21.3532 76.4322 Force max component initial, final = 19.0012 68.966 Final line search alpha, max atom move = 1.69945e-08 1.17204e-06 Iterations, force evaluations = 29 571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34276 | 0.34276 | 0.34276 | 0.0 | 78.23 Neigh | 0.025116 | 0.025116 | 0.025116 | 0.0 | 5.73 Comm | 0.0075529 | 0.0075529 | 0.0075529 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.07 Other | | 0.06242 | | | 14.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 32 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 : 412182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412182 -528.91682 -528.91682 38489.358 -6196.0848 35565.426 86098.733 -528.91682 0 412200 -528.91683 -528.91683 -11240.487 -4336.4588 -5542.8572 -23842.146 -528.91683 0 412300 -528.91685 -528.91685 -15050.203 -5991.4082 -6895.9951 -32263.206 -528.91685 0 412400 -528.91704 -528.91704 -11708.368 860.63118 -11292.455 -24693.278 -528.91704 0 412500 -528.91705 -528.91705 -1125.7732 -2193.2347 349.67955 -1533.7645 -528.91705 0 412600 -528.91724 -528.91724 -6709.9439 -8208.2122 2029.2646 -13950.884 -528.91724 0 412700 -528.91727 -528.91727 -61778.792 -3198.6946 -46470.231 -135667.45 -528.91727 0 412702 -528.91727 -528.91727 3530.4785 19724.045 -17953.044 8820.434 -528.91727 0 Loop time of 7.10282 on 1 procs for 520 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.916821832 -528.917273122 -528.917273621 Force two-norm initial, final = 75.2714 24.3985 Force max component initial, final = 67.7941 15.5308 Final line search alpha, max atom move = 1.02844e-07 1.59725e-06 Iterations, force evaluations = 520 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4851 | 5.4851 | 5.4851 | 0.0 | 77.22 Neigh | 0.4092 | 0.4092 | 0.4092 | 0.0 | 5.76 Comm | 0.37562 | 0.37562 | 0.37562 | 0.0 | 5.29 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.00 Modify | 0.014495 | 0.014495 | 0.014495 | 0.0 | 0.20 Other | | 0.8183 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 596 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 : 412702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412702 -529.10353 -529.10353 3059.7718 20140.505 -18140.778 7179.5885 -529.10353 0 412800 -529.10354 -529.10354 -3815.413 617.46142 -3979.6403 -8084.0603 -529.10354 0 412895 -529.10368 -529.10368 -3816.0044 -450.2158 -2833.6235 -8164.174 -529.10368 0 Loop time of 2.87549 on 1 procs for 193 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.103526676 -529.103676843 -529.103676843 Force two-norm initial, final = 24.3385 7.71041 Force max component initial, final = 15.8583 6.4283 Final line search alpha, max atom move = 1.89894e-07 1.2207e-06 Iterations, force evaluations = 193 3782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2049 | 2.2049 | 2.2049 | 0.0 | 76.68 Neigh | 0.26332 | 0.26332 | 0.26332 | 0.0 | 9.16 Comm | 0.17716 | 0.17716 | 0.17716 | 0.0 | 6.16 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.0019293 | 0.0019293 | 0.0019293 | 0.0 | 0.07 Other | | 0.2282 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 314 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 : 412895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412895 -529.0334 -529.0334 11049603 17829022 8931145.8 6388641.4 -529.0334 0 412900 -530.06905 -530.06905 -2198712.9 -946228.61 1944072.9 -7593983 -530.06905 0 413000 -530.16327 -530.16327 -868.62804 -332.48683 -635.95022 -1637.4471 -530.16327 0 413100 -530.16327 -530.16327 -1686.535 -5081.705 752.03398 -729.93399 -530.16327 0 413200 -530.16328 -530.16328 -10429.095 -6260.9486 -3884.2684 -21142.069 -530.16328 0 413300 -530.16331 -530.16331 -65147.966 -7923.4945 -35109.425 -152410.98 -530.16331 0 413400 -530.16331 -530.16331 -16021.556 -2766.2694 -8530.2113 -36768.187 -530.16331 0 413430 -530.16332 -530.16332 -3678.4771 674.96206 -2689.3924 -9021.0008 -530.16332 0 Loop time of 6.41843 on 1 procs for 535 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.033395157 -530.1633154 -530.1633154 Force two-norm initial, final = 16824.7 8.08384 Force max component initial, final = 14038.4 7.10469 Final line search alpha, max atom move = 1.71677e-07 1.21971e-06 Iterations, force evaluations = 535 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0823 | 5.0823 | 5.0823 | 0.0 | 79.18 Neigh | 0.48861 | 0.48861 | 0.48861 | 0.0 | 7.61 Comm | 0.19978 | 0.19978 | 0.19978 | 0.0 | 3.11 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.0048695 | 0.0048695 | 0.0048695 | 0.0 | 0.08 Other | | 0.6428 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 752 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413430 -529.4598 -529.4598 -5060.6085 -393.76861 -3305.0096 -11483.047 -529.4598 0 413500 -529.4598 -529.4598 -270.63862 -2033.4294 2127.1422 -905.62868 -529.4598 0 413600 -529.45981 -529.45981 4884.7744 -1299.102 5452.4093 10501.016 -529.45981 0 413685 -529.45992 -529.45992 -3852.5758 274.76135 -3102.1102 -8730.3787 -529.45992 0 Loop time of 3.52628 on 1 procs for 255 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.459799478 -529.459923963 -529.459923963 Force two-norm initial, final = 9.91545 7.80653 Force max component initial, final = 9.04343 6.87573 Final line search alpha, max atom move = 1.77538e-07 1.2207e-06 Iterations, force evaluations = 255 4810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6232 | 2.6232 | 2.6232 | 0.0 | 74.39 Neigh | 0.29085 | 0.29085 | 0.29085 | 0.0 | 8.25 Comm | 0.2004 | 0.2004 | 0.2004 | 0.0 | 5.68 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.013502 | 0.013502 | 0.013502 | 0.0 | 0.38 Other | | 0.3983 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 365 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 : 413685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413685 -529.61346 -529.61346 -4570.2643 250.36805 -3120.9183 -10840.243 -529.61346 0 413700 -529.61346 -529.61346 4376.0071 3134.6277 1044.4615 8948.9321 -529.61346 0 413800 -529.61356 -529.61356 -2182.7968 -271.73978 -815.89773 -5460.753 -529.61356 0 413900 -529.61356 -529.61356 -342.98855 146.16507 197.84236 -1372.9731 -529.61356 0 413923 -529.61356 -529.61356 -313.22332 157.29105 210.16372 -1307.1247 -529.61356 0 Loop time of 2.33681 on 1 procs for 238 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.613462499 -529.613557837 -529.613557837 Force two-norm initial, final = 9.32121 1.78675 Force max component initial, final = 8.53746 1.02949 Final line search alpha, max atom move = 5.91223e-07 6.0866e-07 Iterations, force evaluations = 238 4589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8302 | 1.8302 | 1.8302 | 0.0 | 78.32 Neigh | 0.19964 | 0.19964 | 0.19964 | 0.0 | 8.54 Comm | 0.062289 | 0.062289 | 0.062289 | 0.0 | 2.67 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.0022871 | 0.0022871 | 0.0022871 | 0.0 | 0.10 Other | | 0.2423 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 363 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 : 413923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413923 -516.00555 -516.00555 -5887368.4 -4547387.5 168.44565 -13114886 -516.00555 0 414000 -521.33233 -521.33233 -35187.74 219354.53 -255619.18 -69298.566 -521.33233 0 414100 -521.33468 -521.33468 -30831.83 4958.1006 -39898.108 -57555.484 -521.33468 0 414200 -521.33484 -521.33484 -25045.859 -31056.322 394.70972 -44475.965 -521.33484 0 414300 -521.3352 -521.3352 -11851.982 -9316.8193 -10505.55 -15733.577 -521.3352 0 414342 -521.33532 -521.33532 -23159.699 11689.653 -40196.97 -40971.78 -521.33532 0 Loop time of 5.83162 on 1 procs for 419 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.005549283 -521.335317971 -521.335317971 Force two-norm initial, final = 17111.4 53.9496 Force max component initial, final = 10329.3 32.4625 Final line search alpha, max atom move = 7.52071e-08 2.44141e-06 Iterations, force evaluations = 419 8012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5417 | 4.5417 | 4.5417 | 0.0 | 77.88 Neigh | 0.38785 | 0.38785 | 0.38785 | 0.0 | 6.65 Comm | 0.23678 | 0.23678 | 0.23678 | 0.0 | 4.06 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.0041821 | 0.0041821 | 0.0041821 | 0.0 | 0.07 Other | | 0.661 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 453 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 : 414342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414342 -521.44585 -521.44585 -24541.599 10655.749 -40297.589 -43982.958 -521.44585 0 414400 -521.44594 -521.44594 -33140.455 -48568.311 11533.128 -62386.183 -521.44594 0 414500 -521.44627 -521.44627 -16783.633 -1582.3264 -21866.927 -26901.646 -521.44627 0 414600 -521.44638 -521.44638 -2405.1129 -3205.6896 -8819.8131 4810.1638 -521.44638 0 414700 -524.47565 -524.47565 -11910.592 -7723.879 10630.285 -38638.183 -524.47565 0 414800 -524.47593 -524.47593 -12325.535 2157.0011 385.1958 -39518.801 -524.47593 0 414817 -524.47595 -524.47595 -13943.875 1445.9199 -187.46659 -43090.078 -524.47595 0 Loop time of 5.79153 on 1 procs for 475 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.44585495 -524.475948773 -524.475948773 Force two-norm initial, final = 55.3276 34.7955 Force max component initial, final = 34.802 33.8034 Final line search alpha, max atom move = 7.22236e-08 2.4414e-06 Iterations, force evaluations = 475 9056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5987 | 4.5987 | 4.5987 | 0.0 | 79.40 Neigh | 0.31369 | 0.31369 | 0.31369 | 0.0 | 5.42 Comm | 0.24721 | 0.24721 | 0.24721 | 0.0 | 4.27 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.0042539 | 0.0042539 | 0.0042539 | 0.0 | 0.07 Other | | 0.6276 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 537 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 : 414817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414817 -524.56333 -524.56333 -14534.995 915.40029 -178.67028 -44341.714 -524.56333 0 414900 -524.56364 -524.56364 -17527.188 -6804.5528 5007.4044 -50784.416 -524.56364 0 414963 -524.56394 -524.56394 -67328.227 -10476.989 -30618.275 -160889.42 -524.56394 0 Loop time of 1.13502 on 1 procs for 146 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.563329297 -524.563939401 -524.563939401 Force two-norm initial, final = 35.8009 133.277 Force max component initial, final = 34.8375 126.413 Final line search alpha, max atom move = 3.86258e-08 4.88281e-06 Iterations, force evaluations = 146 2732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.906 | 0.906 | 0.906 | 0.0 | 79.82 Neigh | 0.088101 | 0.088101 | 0.088101 | 0.0 | 7.76 Comm | 0.037483 | 0.037483 | 0.037483 | 0.0 | 3.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.0013673 | 0.0013673 | 0.0013673 | 0.0 | 0.12 Other | | 0.102 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 Neighbor list builds = 230 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 : 414963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414963 -524.62343 -524.62343 -67720.6 -10949.842 -30494.581 -161717.38 -524.62343 0 415000 -524.62345 -524.62345 -11771.307 4131.5851 -1486.7181 -37958.788 -524.62345 0 415100 -524.62355 -524.62355 11458.869 11438.605 9511.4351 13426.568 -524.62355 0 415109 -524.62356 -524.62356 -15093.002 -1778.1125 1741.3281 -45242.221 -524.62356 0 Loop time of 1.65569 on 1 procs for 146 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.623433685 -524.623556829 -524.623556829 Force two-norm initial, final = 133.901 36.6507 Force max component initial, final = 127.062 35.5474 Final line search alpha, max atom move = 6.86803e-08 2.4414e-06 Iterations, force evaluations = 146 2751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2784 | 1.2784 | 1.2784 | 0.0 | 77.21 Neigh | 0.17344 | 0.17344 | 0.17344 | 0.0 | 10.48 Comm | 0.05226 | 0.05226 | 0.05226 | 0.0 | 3.16 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.0014133 | 0.0014133 | 0.0014133 | 0.0 | 0.09 Other | | 0.1502 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 Neighbor list builds = 242 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 : 415109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415109 -524.65459 -524.65459 -15298.278 -2188.6997 1963.7061 -45669.842 -524.65459 0 415200 -524.65485 -524.65485 6214.6194 8209.8286 8456.0794 1977.9501 -524.65485 0 415300 -524.65596 -524.65596 -9459.4022 2987.515 845.33313 -32211.055 -524.65596 0 415329 -524.65596 -524.65596 -8252.6238 3519.8719 1266.093 -29543.836 -524.65596 0 Loop time of 2.18005 on 1 procs for 220 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.654593338 -524.655955563 -524.655955563 Force two-norm initial, final = 37.0016 24.7392 Force max component initial, final = 35.8833 23.217 Final line search alpha, max atom move = 1.05156e-07 2.4414e-06 Iterations, force evaluations = 220 4057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7943 | 1.7943 | 1.7943 | 0.0 | 82.30 Neigh | 0.13018 | 0.13018 | 0.13018 | 0.0 | 5.97 Comm | 0.052649 | 0.052649 | 0.052649 | 0.0 | 2.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.0018768 | 0.0018768 | 0.0018768 | 0.0 | 0.09 Other | | 0.201 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 Neighbor list builds = 294 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415329 -524.6607 -524.6607 -8284.7705 3191.4587 1563.7122 -29609.482 -524.6607 0 415400 -524.66091 -524.66091 77440.54 31024.936 41202.885 160093.8 -524.66091 0 415500 -524.66106 -524.66106 23943.128 12038.913 17927.796 41862.676 -524.66106 0 415600 -524.66209 -524.66209 32085.98 20264.538 15698.971 60294.43 -524.66209 0 415700 -524.6634 -524.6634 6446.4976 8190.5106 6830.4399 4318.5425 -524.6634 0 415800 -524.6636 -524.6636 -11101.265 1207.3331 -147.95326 -34363.176 -524.6636 0 415805 -524.6636 -524.6636 -11100.345 1207.7409 -147.63371 -34361.142 -524.6636 0 Loop time of 4.36622 on 1 procs for 476 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.660695875 -524.663598719 -524.663598719 Force two-norm initial, final = 24.7709 28.4465 Force max component initial, final = 23.2678 27.0142 Final line search alpha, max atom move = 9.03749e-08 2.4414e-06 Iterations, force evaluations = 476 8738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5109 | 3.5109 | 3.5109 | 0.0 | 80.41 Neigh | 0.32729 | 0.32729 | 0.32729 | 0.0 | 7.50 Comm | 0.12018 | 0.12018 | 0.12018 | 0.0 | 2.75 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.0040517 | 0.0040517 | 0.0040517 | 0.0 | 0.09 Other | | 0.4037 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 502 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 : 415805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415805 -524.6469 -524.6469 -10962.806 1014.4385 203.92246 -34106.78 -524.6469 0 415900 -524.64698 -524.64698 -17461.735 -3957.4166 -28.756042 -48399.032 -524.64698 0 416000 -524.64736 -524.64736 6952.7771 8590.42 6521.2613 5746.6501 -524.64736 0 416100 -524.64774 -524.64774 -232992.8 -153955.14 -21809.47 -523213.78 -524.64774 0 416200 -524.64834 -524.64834 -27557.614 -10072.971 -2683.9894 -69915.883 -524.64834 0 416300 -524.64864 -524.64864 1322.5817 4240.3459 5668.4688 -5941.0695 -524.64864 0 416344 -524.65007 -524.65007 -14450.587 -2269.6123 -1168.4652 -39913.683 -524.65007 0 Loop time of 5.3671 on 1 procs for 539 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.646903141 -524.650067796 -524.650068398 Force two-norm initial, final = 28.2464 32.5817 Force max component initial, final = 26.812 31.3959 Final line search alpha, max atom move = 4.75425e-08 1.49264e-06 Iterations, force evaluations = 539 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2724 | 4.2724 | 4.2724 | 0.0 | 79.60 Neigh | 0.3751 | 0.3751 | 0.3751 | 0.0 | 6.99 Comm | 0.17417 | 0.17417 | 0.17417 | 0.0 | 3.25 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.015683 | 0.015683 | 0.015683 | 0.0 | 0.29 Other | | 0.5297 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 589 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 : 416344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416344 -524.61931 -524.61931 -14135.512 -2244.5709 -780.44734 -39381.517 -524.61931 0 416400 -524.61936 -524.61936 5943.5399 -55.363154 12781.059 5104.924 -524.61936 0 416500 -524.61944 -524.61944 -18733.888 -3786.1503 -2958.2725 -49457.241 -524.61944 0 416600 -524.61979 -524.61979 2656.8281 3419.3109 6500.4392 -1949.2658 -524.61979 0 416700 -524.61996 -524.61996 2065.3552 3834.8047 5516.517 -3155.2562 -524.61996 0 416800 -524.62129 -524.62129 -18496.39 -5760.0137 -2087.1137 -47642.044 -524.62129 0 416874 -524.62131 -524.62131 4696.6494 5577.1883 4915.3563 3597.4037 -524.62131 0 Loop time of 4.9697 on 1 procs for 530 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.619313476 -524.621309105 -524.621309151 Force two-norm initial, final = 32.1611 6.84003 Force max component initial, final = 30.9743 4.38724 Final line search alpha, max atom move = 2.82577e-07 1.23973e-06 Iterations, force evaluations = 530 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9032 | 3.9032 | 3.9032 | 0.0 | 78.54 Neigh | 0.28298 | 0.28298 | 0.28298 | 0.0 | 5.69 Comm | 0.23737 | 0.23737 | 0.23737 | 0.0 | 4.78 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.017917 | 0.017917 | 0.017917 | 0.0 | 0.36 Other | | 0.5282 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 597 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 : 416874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416874 -524.58576 -524.58576 5186.2974 5883.8338 5321.2275 4353.8309 -524.58576 0 416900 -524.58577 -524.58577 -66725.729 -21653.697 -23977.255 -154546.23 -524.58577 0 417000 -524.58593 -524.58593 -8505.4266 2351.0081 -2075.2828 -25792.005 -524.58593 0 417100 -524.58595 -524.58595 -10459.687 1716.1082 -3000.7008 -30094.467 -524.58595 0 417176 -524.58854 -524.58854 -1811.9857 1300.3627 2036.1136 -8772.4335 -524.58854 0 Loop time of 2.29728 on 1 procs for 302 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.585755061 -524.588535257 -524.588535257 Force two-norm initial, final = 7.39991 8.144 Force max component initial, final = 4.62948 6.90751 Final line search alpha, max atom move = 1.7672e-07 1.2207e-06 Iterations, force evaluations = 302 5324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.753 | 1.753 | 1.753 | 0.0 | 76.31 Neigh | 0.1828 | 0.1828 | 0.1828 | 0.0 | 7.96 Comm | 0.095012 | 0.095012 | 0.095012 | 0.0 | 4.14 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.00 Modify | 0.0023832 | 0.0023832 | 0.0023832 | 0.0 | 0.10 Other | | 0.264 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 467 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 : 417176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417176 -524.557 -524.557 -1244.3426 1747.9676 2422.6224 -7903.6178 -524.557 0 417200 -524.557 -524.557 -739.64012 1970.1697 2599.9558 -6789.0458 -524.557 0 417300 -524.55702 -524.55702 -13000.579 -1731.0162 -3408.2274 -33862.493 -524.55702 0 417400 -524.55707 -524.55707 -1446.8156 1464.5146 2478.5011 -8283.4624 -524.55707 0 417410 -524.55707 -524.55707 -1442.8933 1466.2839 2479.8371 -8274.8008 -524.55707 0 Loop time of 1.71985 on 1 procs for 234 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.557003498 -524.55707371 -524.55707371 Force two-norm initial, final = 7.66485 7.48241 Force max component initial, final = 6.2227 6.51508 Final line search alpha, max atom move = 1.87364e-07 1.22069e-06 Iterations, force evaluations = 234 4540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3362 | 1.3362 | 1.3362 | 0.0 | 77.69 Neigh | 0.17127 | 0.17127 | 0.17127 | 0.0 | 9.96 Comm | 0.057267 | 0.057267 | 0.057267 | 0.0 | 3.33 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.0020146 | 0.0020146 | 0.0020146 | 0.0 | 0.12 Other | | 0.153 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 391 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417410 -524.53157 -524.53157 -1053.0031 1550.0929 2781.0171 -7490.1193 -524.53157 0 417432 -524.53158 -524.53158 -2766.7226 32.587224 2922.0029 -11254.758 -524.53158 0 Loop time of 0.316512 on 1 procs for 22 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.531572799 -524.531581768 -524.531581768 Force two-norm initial, final = 7.00756 10.7188 Force max component initial, final = 5.89725 8.86132 Final line search alpha, max atom move = 1.37756e-07 1.2207e-06 Iterations, force evaluations = 22 427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24224 | 0.24224 | 0.24224 | 0.0 | 76.54 Neigh | 0.041118 | 0.041118 | 0.041118 | 0.0 | 12.99 Comm | 0.0055282 | 0.0055282 | 0.0055282 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.06 Other | | 0.02742 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 36 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 : 417432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417432 -525.26459 -525.26459 3180304.9 6998276.7 658408.28 1884229.7 -525.26459 0 417500 -525.38488 -525.38488 -58926.242 -39728.867 24002.358 -161052.22 -525.38488 0 417600 -525.38551 -525.38551 -19847.191 -18827.383 -2753.9931 -37960.196 -525.38551 0 417657 -525.38551 -525.38551 -6257.7707 16856.469 -6057.096 -29572.685 -525.38551 0 Loop time of 2.09702 on 1 procs for 225 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.26459497 -525.385513913 -525.385513913 Force two-norm initial, final = 5811.75 29.852 Force max component initial, final = 5510.02 23.2858 Final line search alpha, max atom move = 1.04845e-07 2.44141e-06 Iterations, force evaluations = 225 4081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7036 | 1.7036 | 1.7036 | 0.0 | 81.24 Neigh | 0.16219 | 0.16219 | 0.16219 | 0.0 | 7.73 Comm | 0.091226 | 0.091226 | 0.091226 | 0.0 | 4.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.001816 | 0.001816 | 0.001816 | 0.0 | 0.09 Other | | 0.1382 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 334 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 : 417657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417657 -524.48915 -524.48915 -12665.984 1763.0437 -7176.8752 -32584.119 -524.48915 0 417700 -524.48916 -524.48916 -1766.0048 3742.6736 -549.8804 -8490.8078 -524.48916 0 417800 -524.48919 -524.48919 30007.607 14161.675 14134.714 61726.431 -524.48919 0 417900 -524.48926 -524.48926 -1860.5584 861.43964 2140.8006 -8583.9153 -524.48926 0 418000 -524.48934 -524.48934 -5502.1698 -658.37083 691.85699 -16539.996 -524.48934 0 418100 -524.48935 -524.48935 -2402.5898 1073.1548 1406.0061 -9686.9303 -524.48935 0 418176 -524.48936 -524.48936 -1072.7199 1727.4259 1800.9174 -6746.5028 -524.48936 0 Loop time of 5.65606 on 1 procs for 519 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.489150698 -524.489359267 -524.489359267 Force two-norm initial, final = 27.5779 6.2987 Force max component initial, final = 25.6567 5.31254 Final line search alpha, max atom move = 2.29534e-07 1.21941e-06 Iterations, force evaluations = 519 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4189 | 4.4189 | 4.4189 | 0.0 | 78.13 Neigh | 0.50951 | 0.50951 | 0.50951 | 0.0 | 9.01 Comm | 0.17355 | 0.17355 | 0.17355 | 0.0 | 3.07 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.0052745 | 0.0052745 | 0.0052745 | 0.0 | 0.09 Other | | 0.5487 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 832 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 : 418176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418176 -524.47657 -524.47657 -822.52841 1735.6225 1887.4636 -6090.6713 -524.47657 0 418200 -524.47796 -524.47796 2140.2101 12458.665 -8128.8341 2090.799 -524.47796 0 418226 -524.47799 -524.47799 -3151.4865 1094.995 -1043.8085 -9505.6458 -524.47799 0 Loop time of 0.736014 on 1 procs for 50 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.476573947 -524.477990335 -524.477990335 Force two-norm initial, final = 5.87938 12.0667 Force max component initial, final = 4.79607 7.48934 Final line search alpha, max atom move = 1.62992e-07 1.2207e-06 Iterations, force evaluations = 50 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59808 | 0.59808 | 0.59808 | 0.0 | 81.26 Neigh | 0.056609 | 0.056609 | 0.056609 | 0.0 | 7.69 Comm | 0.013638 | 0.013638 | 0.013638 | 0.0 | 1.85 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.07 Other | | 0.06713 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 68 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 : 418226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418226 -524.47336 -524.47336 -2897.7556 1221.0612 -1025.2785 -8889.0496 -524.47336 0 418242 -524.47337 -524.47337 -4434.9688 -120.53559 -896.92813 -12287.443 -524.47337 0 Loop time of 0.231306 on 1 procs for 16 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.473362618 -524.473365238 -524.473365238 Force two-norm initial, final = 11.7761 11.464 Force max component initial, final = 7.34078 9.6805 Final line search alpha, max atom move = 1.26099e-07 1.2207e-06 Iterations, force evaluations = 16 311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16533 | 0.16533 | 0.16533 | 0.0 | 71.47 Neigh | 0.020702 | 0.020702 | 0.020702 | 0.0 | 8.95 Comm | 0.016718 | 0.016718 | 0.016718 | 0.0 | 7.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.08 Other | | 0.02838 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 22 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418242 -517.66335 -517.66335 14049311 515740.34 10839221 30792971 -517.66335 0 418300 -525.35153 -525.35153 -197004.41 -50377.45 -106073.51 -434562.28 -525.35153 0 418336 -525.35192 -525.35192 -59389.161 -5689.9935 -39629.743 -132847.75 -525.35192 0 Loop time of 1.22492 on 1 procs for 94 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.663347117 -525.351919178 -525.351919178 Force two-norm initial, final = 27028.6 113.957 Force max component initial, final = 24259.8 104.677 Final line search alpha, max atom move = 4.66464e-08 4.88281e-06 Iterations, force evaluations = 94 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9511 | 0.9511 | 0.9511 | 0.0 | 77.65 Neigh | 0.11506 | 0.11506 | 0.11506 | 0.0 | 9.39 Comm | 0.022333 | 0.022333 | 0.022333 | 0.0 | 1.82 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.07 Other | | 0.1355 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 112 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 : 418336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418336 -505.24567 -505.24567 51304982 1304721.7 39576627 1.130336e+08 -505.24567 0 418400 -521.00472 -521.00472 -76012.048 56375.38 -121370.84 -163040.68 -521.00472 0 418402 -521.00472 -521.00472 -76012.046 56375.38 -121370.84 -163040.68 -521.00472 0 Loop time of 0.900737 on 1 procs for 66 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -505.24566649 -521.004722295 -521.004722295 Force two-norm initial, final = 95642.8 219.07 Force max component initial, final = 89085.9 128.965 Final line search alpha, max atom move = 3.78616e-08 4.88281e-06 Iterations, force evaluations = 66 1019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68303 | 0.68303 | 0.68303 | 0.0 | 75.83 Neigh | 0.072317 | 0.072317 | 0.072317 | 0.0 | 8.03 Comm | 0.054417 | 0.054417 | 0.054417 | 0.0 | 6.04 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.06 Other | | 0.09037 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 101 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 : 418402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418402 -515.7802 -515.7802 95017.971 61238.499 13308.141 210507.27 -515.7802 0 418500 -523.21043 -523.21043 -526118.48 45993.772 -473102.99 -1151246.2 -523.21043 0 418600 -523.44253 -523.44253 -355547.91 -76453.094 -210743.34 -779447.28 -523.44253 0 418700 -523.44255 -523.44255 -344219.58 -76113.134 -202043.67 -754501.94 -523.44255 0 418800 -523.44255 -523.44255 -343743.15 -76098.849 -201677.78 -753452.82 -523.44255 0 418900 -523.44255 -523.44255 -343693.04 -76097.346 -201639.3 -753342.48 -523.44255 0 418986 -523.44255 -523.44255 -343687.65 -76097.185 -201635.16 -753330.62 -523.44255 0 Loop time of 7.98957 on 1 procs for 584 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -515.780196343 -523.442547246 -523.442547246 Force two-norm initial, final = 179.442 867.41 Force max component initial, final = 165.848 594.142 Final line search alpha, max atom move = 1.64365e-08 9.76562e-06 Iterations, force evaluations = 584 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.175 | 6.175 | 6.175 | 0.0 | 77.29 Neigh | 0.77983 | 0.77983 | 0.77983 | 0.0 | 9.76 Comm | 0.25407 | 0.25407 | 0.25407 | 0.0 | 3.18 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.00 Modify | 0.0057149 | 0.0057149 | 0.0057149 | 0.0 | 0.07 Other | | 0.7749 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 981 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418986 -518.23723 -518.23723 1071500.3 -52527.718 904200.97 2362827.6 -518.23723 0 419000 -518.24256 -518.24256 -152043.08 -130211.12 4365.6202 -330283.74 -518.24256 0 419100 -530.07369 -530.07369 -547278.77 25287.766 -473699.22 -1193424.8 -530.07369 0 419162 -530.07583 -530.07583 -104656.13 3503.6099 -101864.94 -215607.06 -530.07583 0 Loop time of 2.35416 on 1 procs for 176 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -518.237232756 -530.075831714 -530.075831714 Force two-norm initial, final = 2058.48 236.159 Force max component initial, final = 1870.02 170.748 Final line search alpha, max atom move = 2.85966e-08 4.88281e-06 Iterations, force evaluations = 176 2922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6709 | 1.6709 | 1.6709 | 0.0 | 70.98 Neigh | 0.28036 | 0.28036 | 0.28036 | 0.0 | 11.91 Comm | 0.068873 | 0.068873 | 0.068873 | 0.0 | 2.93 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.0015779 | 0.0015779 | 0.0015779 | 0.0 | 0.07 Other | | 0.3324 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 282 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419162 -524.89109 -524.89109 -239470.58 2306.0836 -206665.99 -514051.84 -524.89109 0 419200 -524.89176 -524.89176 -195022.99 -7974.394 -160415.53 -416679.03 -524.89176 0 419300 -530.1165 -530.1165 -10373.359 -19662.784 -275.66816 -11181.626 -530.1165 0 419400 -530.1169 -530.1169 -37813.575 -23184.362 -18028.708 -72227.655 -530.1169 0 419500 -530.11698 -530.11698 -121379.51 -84492.399 -22797.827 -256848.32 -530.11698 0 419600 -530.1171 -530.1171 -23559.885 -28391.335 -1562.3969 -40725.924 -530.1171 0 419700 -530.11715 -530.11715 -9245.3442 1242.8359 -19702.841 -9276.0272 -530.11715 0 419711 -530.11716 -530.11716 -5654.0872 -9610.2356 -6104.598 -1247.428 -530.11716 0 Loop time of 6.2265 on 1 procs for 549 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.891085808 -530.117156896 -530.117157033 Force two-norm initial, final = 458.406 9.20501 Force max component initial, final = 407.932 7.62998 Final line search alpha, max atom move = 3.23534e-08 2.46856e-07 Iterations, force evaluations = 549 10020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9212 | 4.9212 | 4.9212 | 0.0 | 79.04 Neigh | 0.47636 | 0.47636 | 0.47636 | 0.0 | 7.65 Comm | 0.20707 | 0.20707 | 0.20707 | 0.0 | 3.33 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.00 Modify | 0.0048454 | 0.0048454 | 0.0048454 | 0.0 | 0.08 Other | | 0.6169 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 505 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 : 419711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419711 -525.45061 -525.45061 7157102.4 3129057.7 2285650.5 16056599 -525.45061 0 419800 -526.15664 -526.15664 -71645.18 -43883.252 -21576.598 -149475.69 -526.15664 0 419900 -526.15743 -526.15743 -14666.675 -14392.207 -7622.9428 -21984.874 -526.15743 0 420000 -526.15781 -526.15781 -26999.312 -23329.507 -8351.6135 -49316.817 -526.15781 0 420100 -526.15836 -526.15836 4807.3687 -3817.4573 -2795.1716 21034.735 -526.15836 0 420200 -526.15868 -526.15868 -13053.661 -3175.0407 -17465.296 -18520.647 -526.15868 0 420300 -526.15946 -526.15946 -1840.0882 -19704.191 8871.3079 5312.6184 -526.15946 0 420304 -526.15946 -526.15946 -10190.868 -5276.5097 -12572.614 -12723.481 -526.15946 0 Loop time of 5.77571 on 1 procs for 593 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.450612481 -526.159462579 -526.159462986 Force two-norm initial, final = 13575.5 16.0307 Force max component initial, final = 12732.3 10.0861 Final line search alpha, max atom move = 6.84363e-08 6.90257e-07 Iterations, force evaluations = 593 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5089 | 4.5089 | 4.5089 | 0.0 | 78.07 Neigh | 0.3916 | 0.3916 | 0.3916 | 0.0 | 6.78 Comm | 0.22869 | 0.22869 | 0.22869 | 0.0 | 3.96 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.0046058 | 0.0046058 | 0.0046058 | 0.0 | 0.08 Other | | 0.6418 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 601 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 : 420304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420304 -510.05346 -510.05346 -21323394 -12868488 -4083193.3 -47018500 -510.05346 0 420400 -516.59182 -516.59182 189979.57 118427.55 25612.263 425898.89 -516.59182 0 420500 -519.2267 -519.2267 -3136.1725 -18704.834 29646.982 -20350.666 -519.2267 0 420600 -519.23584 -519.23584 36077.037 31100.659 9489.069 67641.382 -519.23584 0 420700 -519.23695 -519.23695 57603.902 8405.0225 47712.058 116694.63 -519.23695 0 420800 -519.23786 -519.23786 35655.81 30339.581 9562.8053 67065.043 -519.23786 0 420868 -519.23829 -519.23829 45607.226 23485.074 23732.499 89604.104 -519.23829 0 Loop time of 4.98992 on 1 procs for 564 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -510.05345764 -519.238290547 -519.238290553 Force two-norm initial, final = 41053.9 81.7858 Force max component initial, final = 37277.2 70.6369 Final line search alpha, max atom move = 6.90989e-08 4.88094e-06 Iterations, force evaluations = 564 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0367 | 4.0367 | 4.0367 | 0.0 | 80.90 Neigh | 0.30774 | 0.30774 | 0.30774 | 0.0 | 6.17 Comm | 0.14072 | 0.14072 | 0.14072 | 0.0 | 2.82 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.0048883 | 0.0048883 | 0.0048883 | 0.0 | 0.10 Other | | 0.4997 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 634 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 : 420868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420868 -515.75836 -515.75836 9729421.8 5368472.9 2013962.7 21805830 -515.75836 0 420900 -517.9614 -517.9614 -72840.319 -59550.265 19720.279 -178690.97 -517.9614 0 420969 -517.98995 -517.98995 -41694.022 417.17296 -24804.098 -100695.14 -517.98995 0 Loop time of 0.592516 on 1 procs for 101 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.758361142 -517.989949467 -517.989949467 Force two-norm initial, final = 18828.9 86.2235 Force max component initial, final = 17282.1 79.8772 Final line search alpha, max atom move = 6.1129e-08 4.88281e-06 Iterations, force evaluations = 101 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46112 | 0.46112 | 0.46112 | 0.0 | 77.82 Neigh | 0.047907 | 0.047907 | 0.047907 | 0.0 | 8.09 Comm | 0.022332 | 0.022332 | 0.022332 | 0.0 | 3.77 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.13 Other | | 0.06035 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 135 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420969 -512.31782 -512.31782 5216441 16997.232 4018773.8 11613552 -512.31782 0 421000 -518.39506 -518.39506 24499.176 5488.8418 17072.428 50936.257 -518.39506 0 421052 -519.28155 -519.28155 12751.778 4859.1999 8320.6098 25075.523 -519.28155 0 Loop time of 0.857297 on 1 procs for 83 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -512.317816307 -519.281552586 -519.281552586 Force two-norm initial, final = 10255.4 22.4946 Force max component initial, final = 9227.55 19.9695 Final line search alpha, max atom move = 1.22257e-07 2.44141e-06 Iterations, force evaluations = 83 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67623 | 0.67623 | 0.67623 | 0.0 | 78.88 Neigh | 0.082787 | 0.082787 | 0.082787 | 0.0 | 9.66 Comm | 0.046706 | 0.046706 | 0.046706 | 0.0 | 5.45 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.08 Other | | 0.05089 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 152 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 : 421052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421052 -515.71344 -515.71344 9421.9926 5868.2213 5530.5774 16867.179 -515.71344 0 421100 -520.24725 -520.24725 62582.865 15624.159 51050.073 121074.36 -520.24725 0 421200 -520.25074 -520.25074 -13748.989 14204.329 -8156.6282 -47294.668 -520.25074 0 421300 -520.25183 -520.25183 2560.0123 14061.623 4407.0628 -10788.649 -520.25183 0 421400 -520.25238 -520.25238 3115.2968 13922.396 4793.7201 -9370.2251 -520.25238 0 421441 -520.27258 -520.27258 22018.105 6904.6904 17789.853 41359.77 -520.27258 0 Loop time of 3.54218 on 1 procs for 389 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.713439344 -520.272584825 -520.272584825 Force two-norm initial, final = 16.0501 37.8652 Force max component initial, final = 13.3613 32.7193 Final line search alpha, max atom move = 1.49234e-07 4.88281e-06 Iterations, force evaluations = 389 7076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7953 | 2.7953 | 2.7953 | 0.0 | 78.92 Neigh | 0.27098 | 0.27098 | 0.27098 | 0.0 | 7.65 Comm | 0.1199 | 0.1199 | 0.1199 | 0.0 | 3.38 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.0031097 | 0.0031097 | 0.0031097 | 0.0 | 0.09 Other | | 0.3528 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 500 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421441 -515.63064 -515.63064 2870.2813 7855.2866 2782.0329 -2026.4758 -515.63064 0 421500 -519.13125 -519.13125 -15136.917 -15975.226 -8272.0985 -21163.427 -519.13125 0 421600 -524.47559 -524.47559 -555706.13 -112152.42 -333390.26 -1221575.7 -524.47559 0 421700 -524.49149 -524.49149 11668.765 64716.32 -60805.942 31095.918 -524.49149 0 421800 -525.49755 -525.49755 623947.88 122427.96 363516.96 1385898.7 -525.49755 0 421900 -525.49963 -525.49963 2966.3937 -2353.836 1324.8732 9928.1439 -525.49963 0 422000 -525.5004 -525.5004 -75309.812 -53093.587 -11021.162 -161814.69 -525.5004 0 422028 -525.50066 -525.50066 -57149.025 -17758.186 -30540.943 -123147.94 -525.50066 0 Loop time of 4.27183 on 1 procs for 587 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -515.630636177 -525.500659462 -525.500659711 Force two-norm initial, final = 6.87432 103.063 Force max component initial, final = 6.21155 97.5804 Final line search alpha, max atom move = 9.96457e-07 9.72347e-05 Iterations, force evaluations = 587 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3438 | 3.3438 | 3.3438 | 0.0 | 78.27 Neigh | 0.32332 | 0.32332 | 0.32332 | 0.0 | 7.57 Comm | 0.16919 | 0.16919 | 0.16919 | 0.0 | 3.96 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.00 Modify | 0.0045371 | 0.0045371 | 0.0045371 | 0.0 | 0.11 Other | | 0.4309 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 686 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 : 422028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422028 -522.59147 -522.59147 -45247.117 -16761.193 -21652.705 -97327.451 -522.59147 0 422100 -522.60631 -522.60631 -7046.3196 -11835.285 4479.1729 -13782.846 -522.60631 0 422200 -522.6098 -522.6098 -28240.888 -83176.125 57464.848 -59011.387 -522.6098 0 422300 -522.62565 -522.62565 25442.917 24372.023 -4433.4404 56390.169 -522.62565 0 422400 -522.62634 -522.62634 -70299.813 -44887.912 -11789.125 -154222.4 -522.62634 0 422500 -522.62879 -522.62879 -7941.2977 -6264.795 -578.36627 -16980.732 -522.62879 0 422600 -522.63104 -522.63104 -7406.769 -6050.5986 -292.69366 -15877.015 -522.63104 0 422601 -522.63104 -522.63104 -7406.7414 -6050.5923 -292.67823 -15876.954 -522.63104 0 Loop time of 4.65867 on 1 procs for 573 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.591469746 -522.63104498 -522.63104498 Force two-norm initial, final = 82.0381 15.6649 Force max component initial, final = 77.2579 12.5931 Final line search alpha, max atom move = 1.93868e-07 2.4414e-06 Iterations, force evaluations = 573 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6542 | 3.6542 | 3.6542 | 0.0 | 78.44 Neigh | 0.27908 | 0.27908 | 0.27908 | 0.0 | 5.99 Comm | 0.22656 | 0.22656 | 0.22656 | 0.0 | 4.86 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.0044525 | 0.0044525 | 0.0044525 | 0.0 | 0.10 Other | | 0.4942 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 580 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 : 422601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422601 -522.49892 -522.49892 -7083.4769 -5952.8525 -302.13177 -14995.447 -522.49892 0 422700 -522.499 -522.499 -9160.7404 -6352.9522 -1533.8549 -19595.414 -522.499 0 422709 -522.499 -522.499 -9160.365 -6352.8642 -1533.6471 -19594.584 -522.499 0 Loop time of 0.654203 on 1 procs for 108 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 = -522.498924773 -522.499001842 -522.499001842 Force two-norm initial, final = 15.0771 17.9714 Force max component initial, final = 11.8884 15.5346 Final line search alpha, max atom move = 1.57159e-07 2.44141e-06 Iterations, force evaluations = 108 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50103 | 0.50103 | 0.50103 | 0.0 | 76.59 Neigh | 0.063142 | 0.063142 | 0.063142 | 0.0 | 9.65 Comm | 0.024756 | 0.024756 | 0.024756 | 0.0 | 3.78 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.13 Other | | 0.06441 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 186 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422709 -522.34572 -522.34572 -8963.6531 -6606.9912 -1619.9332 -18664.035 -522.34572 0 422800 -522.34652 -522.34652 -14844.879 -13895.514 930.28963 -31569.412 -522.34652 0 422900 -522.35991 -522.35991 5844.3652 1657.5471 2682.2415 13193.307 -522.35991 0 423000 -522.36134 -522.36134 42870.576 17696.844 16035.651 94879.233 -522.36134 0 423100 -522.36172 -522.36172 193069.08 102582.08 50658.027 425967.13 -522.36172 0 423200 -522.38397 -522.38397 -8522.69 -5552.3557 -769.40539 -19246.309 -522.38397 0 423247 -522.384 -522.384 680.71243 -1523.8379 2494.5952 1071.3801 -522.384 0 Loop time of 4.33749 on 1 procs for 538 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.345721392 -522.383997268 -522.383998006 Force two-norm initial, final = 17.4104 7.36858 Force max component initial, final = 14.7969 3.8447 Final line search alpha, max atom move = 4.951e-08 1.90351e-07 Iterations, force evaluations = 538 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.528 | 3.528 | 3.528 | 0.0 | 81.34 Neigh | 0.24351 | 0.24351 | 0.24351 | 0.0 | 5.61 Comm | 0.15526 | 0.15526 | 0.15526 | 0.0 | 3.58 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.00 Modify | 0.0046177 | 0.0046177 | 0.0046177 | 0.0 | 0.11 Other | | 0.406 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 518 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 : 423247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423247 -520.22282 -520.22282 -17738143 -29250363 -13595743 -10368323 -520.22282 0 423300 -525.13027 -525.13027 -1233920.2 -832095.47 -1115617.4 -1754047.7 -525.13027 0 423400 -525.16732 -525.16732 -36628.784 -32397.252 -19018.25 -58470.85 -525.16732 0 423500 -525.16796 -525.16796 -15957.93 -50542.923 -9372.6758 12041.809 -525.16796 0 423564 -525.16867 -525.16867 -24530.957 25206.53 -7947.0711 -90852.33 -525.16867 0 Loop time of 2.17685 on 1 procs for 317 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.222823703 -525.168671094 -525.168671094 Force two-norm initial, final = 27677.5 83.9602 Force max component initial, final = 23163.3 71.9315 Final line search alpha, max atom move = 6.78814e-08 4.88281e-06 Iterations, force evaluations = 317 5392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7507 | 1.7507 | 1.7507 | 0.0 | 80.42 Neigh | 0.12249 | 0.12249 | 0.12249 | 0.0 | 5.63 Comm | 0.085641 | 0.085641 | 0.085641 | 0.0 | 3.93 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.002646 | 0.002646 | 0.002646 | 0.0 | 0.12 Other | | 0.2153 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 336 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 : 423564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423564 -522.0284 -522.0284 -46549.733 -12075.145 -24777.362 -102796.69 -522.0284 0 423600 -522.02845 -522.02845 12163.509 3157.0409 6318.0688 27015.417 -522.02845 0 423700 -522.05644 -522.05644 -750.66298 3919.1531 -3552.191 -2618.9511 -522.05644 0 423800 -525.05598 -525.05598 -1117.4682 -1838.3395 -3602.4401 2088.3748 -525.05598 0 423900 -525.05679 -525.05679 17761.483 4828.7191 5566.1215 42889.61 -525.05679 0 424000 -525.05718 -525.05718 -4212.033 -3376.2563 -3135.8531 -6123.9894 -525.05718 0 424100 -525.05732 -525.05732 8927.7245 -4027.9719 8059.2299 22751.915 -525.05732 0 424104 -525.05733 -525.05733 -41313.522 -14446.83 -21201.895 -88291.839 -525.05733 0 Loop time of 4.58872 on 1 procs for 540 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.028397567 -525.057325487 -525.057325494 Force two-norm initial, final = 86.5051 74.7168 Force max component initial, final = 81.3901 69.8786 Final line search alpha, max atom move = 7.36383e-09 5.14574e-07 Iterations, force evaluations = 540 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7637 | 3.7637 | 3.7637 | 0.0 | 82.02 Neigh | 0.193 | 0.193 | 0.193 | 0.0 | 4.21 Comm | 0.1471 | 0.1471 | 0.1471 | 0.0 | 3.21 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.0051873 | 0.0051873 | 0.0051873 | 0.0 | 0.11 Other | | 0.4796 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 441 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 : 424104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424104 -524.87013 -524.87013 -40914.425 -14840.239 -21064.537 -86838.5 -524.87013 0 424200 -524.87017 -524.87017 -2120.2969 -1439.9232 -3742.5845 -1178.3829 -524.87017 0 424300 -524.87046 -524.87046 62141.396 48643.708 -2491.4901 140271.97 -524.87046 0 424400 -524.87054 -524.87054 26438.233 23345.792 -5452.7245 61421.631 -524.87054 0 424500 -524.87059 -524.87059 5937.5545 483.71783 1124.1461 16204.799 -524.87059 0 424600 -524.8717 -524.8717 38960.915 34407.987 -5269.8267 87744.585 -524.8717 0 424621 -524.87171 -524.87171 -2285.9926 -1682.7782 -1934.4768 -3240.7228 -524.87171 0 Loop time of 4.05356 on 1 procs for 517 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.87012763 -524.871713593 -524.871713644 Force two-norm initial, final = 73.6291 3.95064 Force max component initial, final = 68.6716 2.56129 Final line search alpha, max atom move = 2.04733e-07 5.2438e-07 Iterations, force evaluations = 517 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2879 | 3.2879 | 3.2879 | 0.0 | 81.11 Neigh | 0.16136 | 0.16136 | 0.16136 | 0.0 | 3.98 Comm | 0.16988 | 0.16988 | 0.16988 | 0.0 | 4.19 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.00 Modify | 0.0049343 | 0.0049343 | 0.0049343 | 0.0 | 0.12 Other | | 0.4294 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 384 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 : 424621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424621 -524.68993 -524.68993 -1826.5991 -2015.503 -1726.9196 -1737.3746 -524.68993 0 424700 -524.69074 -524.69074 870.63323 -855.24188 -130.05015 3597.1917 -524.69074 0 424800 -524.69161 -524.69161 354510.61 326645.13 -45773.02 782659.73 -524.69161 0 424900 -524.69651 -524.69651 6030.531 5073.8483 1174.4461 11843.299 -524.69651 0 425000 -524.69846 -524.69846 88723.266 107568.48 -36890.813 195492.13 -524.69846 0 425100 -524.69863 -524.69863 -8082.2546 1687.5162 -7983.2196 -17951.06 -524.69863 0 425139 -524.69864 -524.69864 677.80954 -3348.8601 3914.0188 1468.27 -524.69864 0 Loop time of 4.58758 on 1 procs for 518 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.68993065 -524.698637875 -524.698638059 Force two-norm initial, final = 3.64339 4.85665 Force max component initial, final = 1.59312 3.09363 Final line search alpha, max atom move = 1.51997e-07 4.70222e-07 Iterations, force evaluations = 518 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7481 | 3.7481 | 3.7481 | 0.0 | 81.70 Neigh | 0.18275 | 0.18275 | 0.18275 | 0.0 | 3.98 Comm | 0.13915 | 0.13915 | 0.13915 | 0.0 | 3.03 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.00 Modify | 0.0048099 | 0.0048099 | 0.0048099 | 0.0 | 0.10 Other | | 0.5127 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 332 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 : 425139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425139 -524.71231 -524.71231 674.49429 -3344.2197 3975.5351 1392.1675 -524.71231 0 425200 -524.71236 -524.71236 -4025.1571 38278.604 -41058.7 -9295.3755 -524.71236 0 425300 -524.76191 -524.76191 2579.9284 -7720.1589 4208.5681 11251.376 -524.76191 0 425400 -524.76253 -524.76253 -20544.854 -17557.036 -3725.9588 -40351.566 -524.76253 0 425500 -524.76266 -524.76266 -7506.8398 -6656.4413 -4151.5169 -11712.561 -524.76266 0 425600 -524.76388 -524.76388 13109.625 4851.7662 1899.9304 32577.178 -524.76388 0 425682 -524.76595 -524.76595 3829.4769 1001.1598 1430.2555 9057.0154 -524.76595 0 Loop time of 3.93357 on 1 procs for 543 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.712310651 -524.765953887 -524.765953992 Force two-norm initial, final = 4.85838 7.80882 Force max component initial, final = 3.14102 7.15686 Final line search alpha, max atom move = 8.48559e-07 6.07302e-06 Iterations, force evaluations = 543 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1911 | 3.1911 | 3.1911 | 0.0 | 81.12 Neigh | 0.15612 | 0.15612 | 0.15612 | 0.0 | 3.97 Comm | 0.13308 | 0.13308 | 0.13308 | 0.0 | 3.38 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.0048361 | 0.0048361 | 0.0048361 | 0.0 | 0.12 Other | | 0.4484 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 341 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 : 425682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425682 -524.61361 -524.61361 4275.9777 835.74327 1614.0336 10378.156 -524.61361 0 425700 -524.61361 -524.61361 -33388.446 -11216.865 -16073.4 -72875.072 -524.61361 0 425800 -524.61533 -524.61533 -209317.52 -63050.392 -102143.78 -462758.38 -524.61533 0 425900 -524.61543 -524.61543 2347.2444 3434.0048 -1535.6141 5143.3425 -524.61543 0 426000 -524.61564 -524.61564 7838.9602 765.04164 5437.9624 17313.877 -524.61564 0 426100 -524.61569 -524.61569 4009.9287 2279.4371 920.26331 8830.0857 -524.61569 0 426161 -524.61572 -524.61572 -8248.1038 -2783.4201 -3702.1909 -18258.701 -524.61572 0 Loop time of 3.53869 on 1 procs for 479 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.613607255 -524.615720914 -524.615720935 Force two-norm initial, final = 8.88602 15.4303 Force max component initial, final = 8.21206 14.4435 Final line search alpha, max atom move = 4.46126e-06 6.4436e-05 Iterations, force evaluations = 479 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8458 | 2.8458 | 2.8458 | 0.0 | 80.42 Neigh | 0.20386 | 0.20386 | 0.20386 | 0.0 | 5.76 Comm | 0.12243 | 0.12243 | 0.12243 | 0.0 | 3.46 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.00 Modify | 0.0045149 | 0.0045149 | 0.0045149 | 0.0 | 0.13 Other | | 0.362 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 550 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 : 426161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426161 -524.48575 -524.48575 -7782.5695 -2763.5668 -3537.576 -17046.566 -524.48575 0 426200 -524.48577 -524.48577 1592.5996 10246.521 -9073.5878 3604.8655 -524.48577 0 426300 -524.48581 -524.48581 -12064.381 -4206.5001 -5471.0044 -26515.638 -524.48581 0 426400 -524.60348 -524.60348 324842.16 138032.03 133024.11 703470.35 -524.60348 0 426500 -524.60447 -524.60447 122183.27 2499.5753 108422.91 255627.32 -524.60447 0 426600 -524.60932 -524.60932 85028.808 107979.15 -27349.316 174456.59 -524.60932 0 426675 -524.60986 -524.60986 -15567.339 18419.26 -17500.366 -47620.91 -524.60986 0 Loop time of 4.01899 on 1 procs for 514 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.485750095 -524.609855139 -524.609861473 Force two-norm initial, final = 14.5675 43.5922 Force max component initial, final = 13.4851 37.5302 Final line search alpha, max atom move = 7.53644e-08 2.82845e-06 Iterations, force evaluations = 514 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2035 | 3.2035 | 3.2035 | 0.0 | 79.71 Neigh | 0.22245 | 0.22245 | 0.22245 | 0.0 | 5.53 Comm | 0.18663 | 0.18663 | 0.18663 | 0.0 | 4.64 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.0044215 | 0.0044215 | 0.0044215 | 0.0 | 0.11 Other | | 0.4019 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 574 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 : 426675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426675 -524.53285 -524.53285 -15146.899 18706.468 -17377.98 -46769.183 -524.53285 0 426700 -524.53533 -524.53533 -51798.476 -10662.858 -18116.725 -126615.85 -524.53533 0 426800 -524.54063 -524.54063 5584.5625 7668.6761 5831.6845 3253.3267 -524.54063 0 426900 -524.54102 -524.54102 9897.2733 21213.321 -4476.9431 12955.442 -524.54102 0 427000 -524.54708 -524.54708 -11253.323 -1769.5102 -3638.4335 -28352.024 -524.54708 0 427100 -524.54724 -524.54724 71115.35 19942.282 39383.591 154020.18 -524.54724 0 427200 -524.54767 -524.54767 3184.3941 1357.9534 3787.3144 4407.9144 -524.54767 0 427222 -524.54767 -524.54767 -3163.1124 1678.8992 -1532.1107 -9636.1256 -524.54767 0 Loop time of 5.59547 on 1 procs for 547 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.532850493 -524.547669537 -524.547669675 Force two-norm initial, final = 43.0922 8.11071 Force max component initial, final = 36.9085 7.63003 Final line search alpha, max atom move = 2.48722e-07 1.89775e-06 Iterations, force evaluations = 547 10021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6057 | 4.6057 | 4.6057 | 0.0 | 82.31 Neigh | 0.24594 | 0.24594 | 0.24594 | 0.0 | 4.40 Comm | 0.20389 | 0.20389 | 0.20389 | 0.0 | 3.64 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.00 Modify | 0.0047526 | 0.0047526 | 0.0047526 | 0.0 | 0.08 Other | | 0.5351 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 384 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 : 427222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427222 -519.5678 -519.5678 10112434 5322370.9 18671322 6343608.7 -519.5678 0 427300 -525.52847 -525.52847 -166379.35 -12568.996 77769.135 -564338.18 -525.52847 0 427400 -525.53077 -525.53077 -10232.344 -4160.3036 -12105.538 -14431.191 -525.53077 0 427500 -525.53089 -525.53089 -1894.6792 839.0999 236.13052 -6759.2681 -525.53089 0 427600 -525.53091 -525.53091 -2478.0338 -896.63419 -1315.4688 -5221.9983 -525.53091 0 427700 -525.53092 -525.53092 -1921.1524 -1863.078 5667.4275 -9567.8067 -525.53092 0 427749 -525.53095 -525.53095 -56472.628 -13691.528 -59055.304 -96671.052 -525.53095 0 Loop time of 5.5894 on 1 procs for 527 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -519.567797388 -525.530944899 -525.530953612 Force two-norm initial, final = 16490.1 91.8571 Force max component initial, final = 14775.8 76.5526 Final line search alpha, max atom move = 5.80142e-08 4.44114e-06 Iterations, force evaluations = 527 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4846 | 4.4846 | 4.4846 | 0.0 | 80.23 Neigh | 0.26965 | 0.26965 | 0.26965 | 0.0 | 4.82 Comm | 0.22399 | 0.22399 | 0.22399 | 0.0 | 4.01 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.02068 | 0.02068 | 0.02068 | 0.0 | 0.37 Other | | 0.5904 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 474 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 : 427749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427749 -524.47749 -524.47749 -38139.216 -2611.441 -26940.465 -84865.741 -524.47749 0 427800 -524.47752 -524.47752 -5653.2781 -1916.4151 -2067.7235 -12975.696 -524.47752 0 427900 -524.48575 -524.48575 -2085.1583 -2425.9355 -2204.7165 -1624.8231 -524.48575 0 428000 -524.48582 -524.48582 4373.6347 3172.2028 -2578.8076 12527.509 -524.48582 0 428100 -524.48632 -524.48632 7853.3699 25842.967 -21605.746 19322.889 -524.48632 0 428200 -524.48636 -524.48636 -5722.6177 -569.94737 -6038.2724 -10559.633 -524.48636 0 428285 -524.48657 -524.48657 -1529.7796 1187.965 -4153.7533 -1623.5506 -524.48657 0 Loop time of 6.43269 on 1 procs for 536 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.477486595 -524.48657358 -524.486573684 Force two-norm initial, final = 72.3558 3.94061 Force max component initial, final = 67.1973 3.28947 Final line search alpha, max atom move = 1.25891e-07 4.14116e-07 Iterations, force evaluations = 536 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3252 | 5.3252 | 5.3252 | 0.0 | 82.78 Neigh | 0.17804 | 0.17804 | 0.17804 | 0.0 | 2.77 Comm | 0.20163 | 0.20163 | 0.20163 | 0.0 | 3.13 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.0048125 | 0.0048125 | 0.0048125 | 0.0 | 0.07 Other | | 0.7229 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 284 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 : 428285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428285 -524.48873 -524.48873 -1534.7108 1213.2011 -4173.08 -1644.2536 -524.48873 0 428300 -524.48873 -524.48873 -4315.2978 -2690.0915 -2487.9731 -7767.8289 -524.48873 0 428400 -524.48879 -524.48879 -4831.2914 -1048.6794 -4433.7774 -9011.4175 -524.48879 0 428500 -524.48883 -524.48883 1649.1116 -583.9937 271.77044 5259.5579 -524.48883 0 428600 -524.48899 -524.48899 -96.479136 -336.37077 -1122.227 1169.1603 -524.48899 0 428700 -524.48905 -524.48905 1681.4709 -387.73484 419.22033 5012.9271 -524.48905 0 428794 -524.48909 -524.48909 -8743.0178 11851.473 -19882.652 -18197.874 -524.48909 0 Loop time of 5.97432 on 1 procs for 509 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.488730932 -524.489091953 -524.489092595 Force two-norm initial, final = 3.96259 23.6127 Force max component initial, final = 3.3061 15.751 Final line search alpha, max atom move = 1.7224e-07 2.71295e-06 Iterations, force evaluations = 509 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9503 | 4.9503 | 4.9503 | 0.0 | 82.86 Neigh | 0.18124 | 0.18124 | 0.18124 | 0.0 | 3.03 Comm | 0.18443 | 0.18443 | 0.18443 | 0.0 | 3.09 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.00 Modify | 0.019446 | 0.019446 | 0.019446 | 0.0 | 0.33 Other | | 0.6388 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 364 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 : 428794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428794 -514.26777 -514.26777 -1976538.9 -686924.06 -3957568.6 -1285124 -514.26777 0 428800 -518.82769 -518.82769 9601516.3 910614.15 8735317.9 19158617 -518.82769 0 428900 -524.4866 -524.4866 -106594.56 -51595.109 -51313.536 -216875.05 -524.4866 0 429000 -524.48858 -524.48858 1509.2166 -1136.8604 -15165.262 20829.772 -524.48858 0 429100 -524.48885 -524.48885 -29093.884 -19305 -21286.156 -46690.495 -524.48885 0 429200 -524.49539 -524.49539 -21410.648 -15290.425 -17024.407 -31917.113 -524.49539 0 429300 -524.49544 -524.49544 11770.54 -3906.3308 -2045.1848 41263.136 -524.49544 0 429339 -524.5526 -524.5526 100605.49 120008.59 103752.46 78055.413 -524.5526 0 Loop time of 5.18477 on 1 procs for 545 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -514.267774707 -524.552571405 -524.552598696 Force two-norm initial, final = 5283.09 142.666 Force max component initial, final = 3134.9 94.8326 Final line search alpha, max atom move = 3.96646e-08 3.76149e-06 Iterations, force evaluations = 545 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0945 | 4.0945 | 4.0945 | 0.0 | 78.97 Neigh | 0.32503 | 0.32503 | 0.32503 | 0.0 | 6.27 Comm | 0.17087 | 0.17087 | 0.17087 | 0.0 | 3.30 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.017122 | 0.017122 | 0.017122 | 0.0 | 0.33 Other | | 0.5771 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 635 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 : 429339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429339 -524.53136 -524.53136 22288.98 67209.473 -27827.536 27485.004 -524.53136 0 429400 -524.54197 -524.54197 -17771.292 3372.351 1048.4724 -57734.699 -524.54197 0 429500 -524.55021 -524.55021 -104919.09 -29867.217 -37151.89 -247738.16 -524.55021 0 429600 -524.55408 -524.55408 316260.14 105591.56 156882.62 686306.23 -524.55408 0 429700 -524.55821 -524.55821 13757.619 6821.7162 16082.624 18368.518 -524.55821 0 429800 -524.55873 -524.55873 -32304.572 -4923.9161 -8645.4316 -83344.369 -524.55873 0 429900 -524.55943 -524.55943 -35575.716 57008.068 -73077.442 -90657.773 -524.55943 0 429905 -524.55948 -524.55948 -18070.028 26863.906 -29412.324 -51661.664 -524.55948 0 Loop time of 5.32533 on 1 procs for 566 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.531361919 -524.559467611 -524.559475286 Force two-norm initial, final = 61.4364 53.3587 Force max component initial, final = 52.9197 40.8063 Final line search alpha, max atom move = 2.25891e-07 9.21776e-06 Iterations, force evaluations = 566 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.419 | 4.419 | 4.419 | 0.0 | 82.98 Neigh | 0.23406 | 0.23406 | 0.23406 | 0.0 | 4.40 Comm | 0.17905 | 0.17905 | 0.17905 | 0.0 | 3.36 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.0045042 | 0.0045042 | 0.0045042 | 0.0 | 0.08 Other | | 0.4886 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 395 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 : 429905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429905 -524.64064 -524.64064 -18483.867 26640.593 -29577.692 -52514.5 -524.64064 0 430000 -524.64106 -524.64106 -22810.368 -2005.3267 -4742.4336 -61683.343 -524.64106 0 430100 -524.6419 -524.6419 -9848.6662 2049.6402 961.07008 -32556.709 -524.6419 0 430200 -524.64353 -524.64353 5318.4963 25787.181 -11616.015 1784.3229 -524.64353 0 430300 -524.64595 -524.64595 4902.7122 15090.789 -2838.5985 2455.946 -524.64595 0 430400 -524.64614 -524.64614 10679.344 17655.7 -983.96987 15366.304 -524.64614 0 430445 -524.64749 -524.64749 8438.3709 6546.4933 7303.0234 11465.596 -524.64749 0 Loop time of 5.69052 on 1 procs for 540 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.640641669 -524.647484182 -524.647485102 Force two-norm initial, final = 53.8716 12.7296 Force max component initial, final = 41.4583 9.06386 Final line search alpha, max atom move = 9.54908e-08 8.65516e-07 Iterations, force evaluations = 540 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6031 | 4.6031 | 4.6031 | 0.0 | 80.89 Neigh | 0.26957 | 0.26957 | 0.26957 | 0.0 | 4.74 Comm | 0.21094 | 0.21094 | 0.21094 | 0.0 | 3.71 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.00 Modify | 0.0045776 | 0.0045776 | 0.0045776 | 0.0 | 0.08 Other | | 0.6023 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 400 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 : 430445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430445 -524.75361 -524.75361 8032.2911 6495.0988 7119.6911 10482.083 -524.75361 0 430500 -524.75368 -524.75368 -51608.138 -13801.252 -19646.594 -121376.57 -524.75368 0 430600 -524.75385 -524.75385 -12976.909 -605.13591 -2528.235 -35797.355 -524.75385 0 430700 -524.75436 -524.75436 3794.7013 4668.6104 4998.0576 1717.4359 -524.75436 0 430800 -524.75643 -524.75643 -1413.747 8135.7541 -4565.6588 -7811.3364 -524.75643 0 430836 -524.75644 -524.75644 -2720.5074 3170.48 -675.53273 -10656.47 -524.75644 0 Loop time of 4.20916 on 1 procs for 391 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -524.753612196 -524.756436463 -524.756436463 Force two-norm initial, final = 12.0933 8.98894 Force max component initial, final = 8.28446 8.42948 Final line search alpha, max atom move = 1.69653e-08 1.43009e-07 Iterations, force evaluations = 391 7481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4523 | 3.4523 | 3.4523 | 0.0 | 82.02 Neigh | 0.17318 | 0.17318 | 0.17318 | 0.0 | 4.11 Comm | 0.17454 | 0.17454 | 0.17454 | 0.0 | 4.15 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.0036619 | 0.0036619 | 0.0036619 | 0.0 | 0.09 Other | | 0.4054 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 310 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 : 430836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430836 -525.20446 -525.20446 7372712.9 5355517.3 4938.3573 16757683 -525.20446 0 430900 -525.75726 -525.75726 -21217.122 -3497.0525 -8593.2314 -51561.082 -525.75726 0 431000 -525.75732 -525.75732 -2849.6328 -4350.622 6296.5775 -10494.854 -525.75732 0 431100 -525.75738 -525.75738 7912.039 27265.627 -16101.591 12572.08 -525.75738 0 431200 -525.75814 -525.75814 -9662.1071 -5465.9855 467.135 -23987.471 -525.75814 0 431300 -525.75818 -525.75818 10444.433 5604.6071 6080.5544 19648.138 -525.75818 0 431365 -525.75821 -525.75821 -6709.8749 -169.46838 -1589.807 -18370.349 -525.75821 0 Loop time of 5.60159 on 1 procs for 529 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.204459624 -525.758205209 -525.758205341 Force two-norm initial, final = 14609 14.8204 Force max component initial, final = 13253.6 14.5347 Final line search alpha, max atom move = 1.13872e-07 1.6551e-06 Iterations, force evaluations = 529 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4939 | 4.4939 | 4.4939 | 0.0 | 80.23 Neigh | 0.22455 | 0.22455 | 0.22455 | 0.0 | 4.01 Comm | 0.25083 | 0.25083 | 0.25083 | 0.0 | 4.48 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.00 Modify | 0.0048058 | 0.0048058 | 0.0048058 | 0.0 | 0.09 Other | | 0.6274 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 352 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 : 431365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431365 -525.01689 -525.01689 -6312.5073 665.17467 -1691.7264 -17910.97 -525.01689 0 431400 -525.01845 -525.01845 -1065.023 625.04285 -273.147 -3546.9649 -525.01845 0 431500 -525.01959 -525.01959 -9080.3378 -9111.6554 459.02084 -18588.379 -525.01959 0 431600 -525.01959 -525.01959 -783.28153 -1274.9493 -773.73258 -301.16273 -525.01959 0 431700 -525.0199 -525.0199 1374.21 92.352264 163.78711 3866.4907 -525.0199 0 431800 -525.02005 -525.02005 1323.865 -265.61839 727.24319 3509.9702 -525.02005 0 431894 -525.02137 -525.02137 11972.068 5502.7624 5978.7201 24434.721 -525.02137 0 Loop time of 6.11297 on 1 procs for 529 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.016888683 -525.021369972 -525.021369995 Force two-norm initial, final = 14.4851 21.0737 Force max component initial, final = 14.1706 19.3458 Final line search alpha, max atom move = 3.8869e-07 7.51951e-06 Iterations, force evaluations = 529 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0696 | 5.0696 | 5.0696 | 0.0 | 82.93 Neigh | 0.16499 | 0.16499 | 0.16499 | 0.0 | 2.70 Comm | 0.21866 | 0.21866 | 0.21866 | 0.0 | 3.58 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.021416 | 0.021416 | 0.021416 | 0.0 | 0.35 Other | | 0.6382 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 370 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 : 431894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431894 -525.16005 -525.16005 11539.689 5755.2203 5769.8915 23093.954 -525.16005 0 431900 -525.16005 -525.16005 -1401.4488 1123.9508 179.67583 -5507.9731 -525.16005 0 432000 -525.16026 -525.16026 -35236.515 -3359.4054 -22339.059 -80011.08 -525.16026 0 432100 -525.16028 -525.16028 -526.10275 4373.1783 -2716.2642 -3235.2223 -525.16028 0 432200 -525.16123 -525.16123 1320.9069 613.98461 487.88816 2860.848 -525.16123 0 432300 -525.16132 -525.16132 -4843.6755 -1351.0149 -2411.3943 -10768.617 -525.16132 0 432398 -525.16142 -525.16142 -137153.78 -463.84878 -107529.51 -303467.98 -525.16142 0 Loop time of 6.40633 on 1 procs for 504 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.160048934 -525.161383465 -525.161419864 Force two-norm initial, final = 20.1103 265.731 Force max component initial, final = 18.2727 240.3 Final line search alpha, max atom move = 1.09151e-07 2.62291e-05 Iterations, force evaluations = 504 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2371 | 5.2371 | 5.2371 | 0.0 | 81.75 Neigh | 0.29875 | 0.29875 | 0.29875 | 0.0 | 4.66 Comm | 0.24549 | 0.24549 | 0.24549 | 0.0 | 3.83 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.0047581 | 0.0047581 | 0.0047581 | 0.0 | 0.07 Other | | 0.6201 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 479 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 : 432398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432398 -525.29959 -525.29959 -163504.43 -42272.718 -126798.47 -321442.11 -525.29959 0 432400 -525.29968 -525.29968 -1519.7595 -9563.3258 -31299.271 36303.318 -525.29968 0 432500 -525.30368 -525.30368 -219552.31 -87182.715 -84816.127 -486658.09 -525.30368 0 432600 -525.30707 -525.30707 -7533.5123 28519.771 -31433.7 -19686.608 -525.30707 0 432700 -525.30915 -525.30915 28620.731 22795.39 1876.3263 61190.476 -525.30915 0 432800 -525.30951 -525.30951 -82447.793 -15809.073 -47521.787 -184012.52 -525.30951 0 432900 -525.3114 -525.3114 7878.1022 4905.2819 5648.0005 13081.024 -525.3114 0 432919 -525.31141 -525.31141 23140.191 9909.8979 12267.881 47242.795 -525.31141 0 Loop time of 5.26862 on 1 procs for 521 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.299591165 -525.311412847 -525.311413055 Force two-norm initial, final = 286.8 41.3374 Force max component initial, final = 254.472 37.4039 Final line search alpha, max atom move = 1.56824e-06 5.86584e-05 Iterations, force evaluations = 521 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2767 | 4.2767 | 4.2767 | 0.0 | 81.17 Neigh | 0.2723 | 0.2723 | 0.2723 | 0.0 | 5.17 Comm | 0.16067 | 0.16067 | 0.16067 | 0.0 | 3.05 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.004951 | 0.004951 | 0.004951 | 0.0 | 0.09 Other | | 0.5538 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 566 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 : 432919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432919 -525.41646 -525.41646 20197.389 6171.414 10408.255 44012.499 -525.41646 0 433000 -525.41667 -525.41667 -8685.5492 12614.041 -18805.691 -19864.998 -525.41667 0 433100 -525.4167 -525.4167 972.89539 25402.125 -23900.462 1417.0235 -525.4167 0 433200 -525.41671 -525.41671 -179.84703 2092.82 -1667.5211 -964.83998 -525.41671 0 433300 -525.41738 -525.41738 -2711.0354 805.5521 -2530.6747 -6407.9837 -525.41738 0 433400 -526.42448 -526.42448 -98664.136 257995.52 -337823.61 -216164.32 -526.42448 0 433426 -526.42689 -526.42689 -10552.618 -14391.475 4318.7272 -21585.106 -526.42689 0 Loop time of 6.97574 on 1 procs for 507 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.416458959 -526.426894599 -526.426894599 Force two-norm initial, final = 37.5 24.0365 Force max component initial, final = 34.8452 17.0895 Final line search alpha, max atom move = 7.14296e-08 1.22069e-06 Iterations, force evaluations = 507 10021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.65 | 5.65 | 5.65 | 0.0 | 80.99 Neigh | 0.32434 | 0.32434 | 0.32434 | 0.0 | 4.65 Comm | 0.22195 | 0.22195 | 0.22195 | 0.0 | 3.18 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.00 Modify | 0.0048208 | 0.0048208 | 0.0048208 | 0.0 | 0.07 Other | | 0.7745 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 453 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 : 433426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433426 -526.58441 -526.58441 302060.97 210581.95 4470.5911 691130.38 -526.58441 0 433500 -526.60971 -526.60971 -14320.967 -7326.8945 -6723.4995 -28912.508 -526.60971 0 433600 -526.60976 -526.60976 -2820.5646 -1912.5483 -1901.0038 -4648.1416 -526.60976 0 433623 -526.60976 -526.60976 -2789.9383 -1900.7394 -1888.572 -4580.5036 -526.60976 0 Loop time of 2.38702 on 1 procs for 197 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.58441118 -526.609764039 -526.609764039 Force two-norm initial, final = 601.909 6.10462 Force max component initial, final = 546.545 3.62221 Final line search alpha, max atom move = 1.68503e-07 6.10351e-07 Iterations, force evaluations = 197 4205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8809 | 1.8809 | 1.8809 | 0.0 | 78.80 Neigh | 0.25983 | 0.25983 | 0.25983 | 0.0 | 10.89 Comm | 0.066383 | 0.066383 | 0.066383 | 0.0 | 2.78 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.0021033 | 0.0021033 | 0.0021033 | 0.0 | 0.09 Other | | 0.1778 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 347 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 : 433623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433623 -526.62348 -526.62348 -6697.2221 -4502.9211 -2006.8861 -13581.859 -526.62348 0 433700 -526.62349 -526.62349 -11316.084 -5210.6828 -4952.1441 -23785.424 -526.62349 0 433715 -526.62349 -526.62349 -13739.925 -5722.1338 -6359.9839 -29137.659 -526.62349 0 Loop time of 1.49798 on 1 procs for 92 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.623483853 -526.623492363 -526.623492363 Force two-norm initial, final = 12.0451 26.7671 Force max component initial, final = 10.7407 23.0423 Final line search alpha, max atom move = 5.29766e-08 1.2207e-06 Iterations, force evaluations = 92 2049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.231 | 1.231 | 1.231 | 0.0 | 82.18 Neigh | 0.075111 | 0.075111 | 0.075111 | 0.0 | 5.01 Comm | 0.027066 | 0.027066 | 0.027066 | 0.0 | 1.81 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.06 Other | | 0.1639 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 171 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 : 433715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433715 -526.69592 -526.69592 -14458.549 -6225.4841 -6527.4185 -30622.744 -526.69592 0 433800 -526.69619 -526.69619 -12668.175 -15979.197 4754.294 -26779.622 -526.69619 0 433900 -526.69619 -526.69619 -3477.3596 -1730.5461 -2213.0009 -6488.5318 -526.69619 0 434000 -526.69646 -526.69646 -4187.3388 -2099.8129 -2300.7351 -8161.4685 -526.69646 0 434100 -526.69647 -526.69647 -2122.7718 -1362.7156 -1400.4099 -3605.1899 -526.69647 0 434166 -526.69655 -526.69655 -2686.0492 -1562.614 -1616.3142 -4879.2194 -526.69655 0 Loop time of 6.9957 on 1 procs for 451 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.695924423 -526.696546127 -526.696546128 Force two-norm initial, final = 27.9007 5.06087 Force max component initial, final = 24.2167 3.85823 Final line search alpha, max atom move = 1.50959e-07 5.82434e-07 Iterations, force evaluations = 451 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5046 | 5.5046 | 5.5046 | 0.0 | 78.69 Neigh | 0.51559 | 0.51559 | 0.51559 | 0.0 | 7.37 Comm | 0.25182 | 0.25182 | 0.25182 | 0.0 | 3.60 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.00 Modify | 0.020777 | 0.020777 | 0.020777 | 0.0 | 0.30 Other | | 0.7029 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 782 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 : 434166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434166 -526.75215 -526.75215 -3309.054 -2114.1311 -1757.7395 -6055.2915 -526.75215 0 434200 -526.75215 -526.75215 -1782.5654 762.18516 -3422.6445 -2687.237 -526.75215 0 434216 -526.75216 -526.75216 -14829.293 -6124.8768 -6866.2256 -31496.777 -526.75216 0 Loop time of 0.518552 on 1 procs for 50 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -526.752148071 -526.752156255 -526.752156255 Force two-norm initial, final = 6.03597 26.377 Force max component initial, final = 4.78814 24.9057 Final line search alpha, max atom move = 1.31744e-08 3.28117e-07 Iterations, force evaluations = 50 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43727 | 0.43727 | 0.43727 | 0.0 | 84.33 Neigh | 0.020341 | 0.020341 | 0.020341 | 0.0 | 3.92 Comm | 0.012969 | 0.012969 | 0.012969 | 0.0 | 2.50 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.10 Other | | 0.04743 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 39 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 : 434216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434216 -526.78977 -526.78977 -15272.382 -6601.6907 -6917.3583 -32298.097 -526.78977 0 434300 -526.78977 -526.78977 -16102.241 -6883.922 -7288.9719 -34133.828 -526.78977 0 434400 -526.78979 -526.78979 7312.3473 2063.8633 2309.7219 17563.457 -526.78979 0 434500 -526.78981 -526.78981 -16867.632 -7177.2216 -7587.8864 -35837.788 -526.78981 0 434600 -526.78986 -526.78986 -2114.0548 -1521.2831 -1545.779 -3275.1024 -526.78986 0 434664 -526.78987 -526.78987 -4295.8913 -2351.2681 -2440.9881 -8095.4176 -526.78987 0 Loop time of 6.68537 on 1 procs for 448 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.789765635 -526.789866295 -526.789866517 Force two-norm initial, final = 27.071 7.57513 Force max component initial, final = 25.5393 6.40127 Final line search alpha, max atom move = 2.26671e-08 1.45098e-07 Iterations, force evaluations = 448 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2344 | 5.2344 | 5.2344 | 0.0 | 78.30 Neigh | 0.6125 | 0.6125 | 0.6125 | 0.0 | 9.16 Comm | 0.22286 | 0.22286 | 0.22286 | 0.0 | 3.33 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.0045373 | 0.0045373 | 0.0045373 | 0.0 | 0.07 Other | | 0.611 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 760 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 : 434664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434664 -526.80891 -526.80891 -4538.8093 -2709.4988 -2390.135 -8516.7939 -526.80891 0 434700 -526.80896 -526.80896 -15923.53 -5587.3621 -8509.4546 -33673.773 -526.80896 0 434705 -526.80896 -526.80896 -15774.656 -5530.6862 -8448.2478 -33345.035 -526.80896 0 Loop time of 0.62022 on 1 procs for 41 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.808905904 -526.80895599 -526.80895599 Force two-norm initial, final = 7.95163 28.2397 Force max component initial, final = 6.73446 26.3667 Final line search alpha, max atom move = 4.62972e-08 1.2207e-06 Iterations, force evaluations = 41 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53075 | 0.53075 | 0.53075 | 0.0 | 85.58 Neigh | 0.032224 | 0.032224 | 0.032224 | 0.0 | 5.20 Comm | 0.016993 | 0.016993 | 0.016993 | 0.0 | 2.74 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.07 Other | | 0.03982 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 58 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434705 -526.81082 -526.81082 -15819.806 -5741.3514 -8308.1156 -33409.951 -526.81082 0 434800 -526.81084 -526.81084 -16081.534 -6704.5852 -7543.9896 -33996.028 -526.81084 0 434817 -526.81087 -526.81087 -51518.637 -57215.853 14925.041 -112265.1 -526.81087 0 Loop time of 1.30468 on 1 procs for 112 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.810817391 -526.81087433 -526.81087433 Force two-norm initial, final = 28.2892 105.149 Force max component initial, final = 26.418 88.7697 Final line search alpha, max atom move = 2.75027e-08 2.44141e-06 Iterations, force evaluations = 112 2441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0125 | 1.0125 | 1.0125 | 0.0 | 77.61 Neigh | 0.094484 | 0.094484 | 0.094484 | 0.0 | 7.24 Comm | 0.040683 | 0.040683 | 0.040683 | 0.0 | 3.12 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.010728 | 0.010728 | 0.010728 | 0.0 | 0.82 Other | | 0.1463 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 193 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434817 -526.7994 -526.7994 -51366.124 -57230.104 15137.097 -112005.36 -526.7994 0 434900 -526.79943 -526.79943 -9182.0539 -17485.684 8799.5519 -18860.03 -526.79943 0 435000 -526.79945 -526.79945 -8881.6379 -2916.1001 -5523.6572 -18205.156 -526.79945 0 435100 -526.79946 -526.79946 -3121.2184 -1908.5085 -1967.6489 -5487.4978 -526.79946 0 435200 -526.79946 -526.79946 -13213.233 -5774.6836 -6091.1261 -27773.888 -526.79946 0 435270 -526.79947 -526.79947 -1205.2517 -1173.0172 -1183.723 -1259.0148 -526.79947 0 Loop time of 7.196 on 1 procs for 453 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.799395451 -526.799465203 -526.799465212 Force two-norm initial, final = 104.998 4.01313 Force max component initial, final = 88.5642 1.08336 Final line search alpha, max atom move = 2.0304e-07 2.19965e-07 Iterations, force evaluations = 453 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5037 | 5.5037 | 5.5037 | 0.0 | 76.48 Neigh | 0.61965 | 0.61965 | 0.61965 | 0.0 | 8.61 Comm | 0.26702 | 0.26702 | 0.26702 | 0.0 | 3.71 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.00 Modify | 0.0048866 | 0.0048866 | 0.0048866 | 0.0 | 0.07 Other | | 0.8007 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 748 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 : 435270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435270 -526.78081 -526.78081 -853.20577 -930.36167 -917.03847 -712.21716 -526.78081 0 435300 -526.78082 -526.78082 -1645.1349 -648.09916 -1822.0245 -2465.2811 -526.78082 0 435400 -526.78084 -526.78084 -15729.61 -3691.8531 -9923.5741 -33573.402 -526.78084 0 435500 -526.78088 -526.78088 -10538.374 -17308.176 7813.5854 -22120.531 -526.78088 0 435553 -526.78088 -526.78088 -15936.343 -6165.3709 -7601.7375 -34041.921 -526.78088 0 Loop time of 4.74975 on 1 procs for 283 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.780807258 -526.78088034 -526.78088034 Force two-norm initial, final = 3.76201 28.4708 Force max component initial, final = 1.06249 26.9171 Final line search alpha, max atom move = 4.53505e-08 1.2207e-06 Iterations, force evaluations = 283 6158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7979 | 3.7979 | 3.7979 | 0.0 | 79.96 Neigh | 0.35682 | 0.35682 | 0.35682 | 0.0 | 7.51 Comm | 0.14128 | 0.14128 | 0.14128 | 0.0 | 2.97 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.00 Modify | 0.0032427 | 0.0032427 | 0.0032427 | 0.0 | 0.07 Other | | 0.4504 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 454 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 : 435553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435553 -526.76242 -526.76242 -15422.377 -5685.1359 -7305.5993 -33276.395 -526.76242 0 435600 -526.76244 -526.76244 -14610.391 -13095.919 755.12668 -31490.382 -526.76244 0 435700 -526.76247 -526.76247 -12995.07 -6655.8455 -4399.8028 -27929.563 -526.76247 0 435800 -526.76692 -526.76692 -7790.3159 -14452.326 8711.9265 -17630.548 -526.76692 0 435900 -526.76694 -526.76694 -682.09424 -43.894802 -70.041048 -1932.3469 -526.76694 0 436000 -526.76695 -526.76695 -9630.4477 -3478.0967 -3719.2797 -21693.967 -526.76695 0 436005 -526.76695 -526.76695 -9617.3737 -3473.0885 -3713.9394 -21665.093 -526.76695 0 Loop time of 6.6305 on 1 procs for 452 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.762415259 -526.766945519 -526.766945519 Force two-norm initial, final = 27.7715 22.8276 Force max component initial, final = 26.3117 17.1246 Final line search alpha, max atom move = 7.12801e-08 1.22064e-06 Iterations, force evaluations = 452 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.371 | 5.371 | 5.371 | 0.0 | 81.00 Neigh | 0.445 | 0.445 | 0.445 | 0.0 | 6.71 Comm | 0.18411 | 0.18411 | 0.18411 | 0.0 | 2.78 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.00 Modify | 0.0048466 | 0.0048466 | 0.0048466 | 0.0 | 0.07 Other | | 0.6254 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 685 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 : 436005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436005 -526.75312 -526.75312 -9112.7056 -3064.2393 -3438.5988 -20835.279 -526.75312 0 436034 -526.75312 -526.75312 -14726.232 -5289.8879 -5656.4434 -33232.365 -526.75312 0 Loop time of 0.263957 on 1 procs for 29 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.75311803 -526.753120656 -526.753120656 Force two-norm initial, final = 22.2568 27.8084 Force max component initial, final = 16.4666 26.2643 Final line search alpha, max atom move = 4.64777e-08 1.2207e-06 Iterations, force evaluations = 29 645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20468 | 0.20468 | 0.20468 | 0.0 | 77.54 Neigh | 0.021462 | 0.021462 | 0.021462 | 0.0 | 8.13 Comm | 0.0096993 | 0.0096993 | 0.0096993 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.14 Other | | 0.02775 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 52 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 : 436034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436034 -526.74192 -526.74192 -14411.377 -5301.3822 -5448.5884 -32484.162 -526.74192 0 436100 -526.74193 -526.74193 -1471.7393 -234.38554 -274.22041 -3906.6118 -526.74193 0 436200 -526.74231 -526.74231 -139.58968 244.98711 239.45775 -903.21391 -526.74231 0 436300 -526.74236 -526.74236 -975.29325 -106.31172 -78.840849 -2740.7272 -526.74236 0 436400 -526.7424 -526.7424 -15187.748 -5520.3015 -5920.044 -34122.897 -526.7424 0 436479 -526.74244 -526.74244 718.93534 563.14266 582.66771 1010.9956 -526.74244 0 Loop time of 5.28608 on 1 procs for 445 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.741920461 -526.742437267 -526.742437277 Force two-norm initial, final = 27.2163 3.31153 Force max component initial, final = 25.673 1.23518 Final line search alpha, max atom move = 3.11229e-07 3.84422e-07 Iterations, force evaluations = 445 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1174 | 4.1174 | 4.1174 | 0.0 | 77.89 Neigh | 0.47206 | 0.47206 | 0.47206 | 0.0 | 8.93 Comm | 0.13924 | 0.13924 | 0.13924 | 0.0 | 2.63 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.0048702 | 0.0048702 | 0.0048702 | 0.0 | 0.09 Other | | 0.5524 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 814 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 : 436479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436479 -521.41991 -521.41991 -6628508.4 -14537080 -1147342 -4201103 -521.41991 0 436500 -523.26313 -523.26313 -1667643.4 2149239.6 -1684063.8 -5468106.1 -523.26313 0 436600 -526.98867 -526.98867 3438435.7 -38608.663 1301605.3 9052310.3 -526.98867 0 436700 -527.23683 -527.23683 97188.36 41589.41 35105.219 214870.45 -527.23683 0 436768 -527.24027 -527.24027 116298.07 99989.656 32242.443 216662.13 -527.24027 0 Loop time of 3.79279 on 1 procs for 289 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.419912595 -527.240267727 -527.240267727 Force two-norm initial, final = 12297.2 207.641 Force max component initial, final = 11489 171.237 Final line search alpha, max atom move = 2.8515e-08 4.88281e-06 Iterations, force evaluations = 289 4986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9093 | 2.9093 | 2.9093 | 0.0 | 76.71 Neigh | 0.25929 | 0.25929 | 0.25929 | 0.0 | 6.84 Comm | 0.14323 | 0.14323 | 0.14323 | 0.0 | 3.78 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.014784 | 0.014784 | 0.014784 | 0.0 | 0.39 Other | | 0.4661 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 316 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 : 436768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436768 -525.0704 -525.0704 93036.465 48196.995 28665.61 202246.79 -525.0704 0 436800 -525.07042 -525.07042 14935.365 14137.094 1025.1022 29643.898 -525.07042 0 436900 -525.07303 -525.07303 7070.608 -2964.5736 9776.9241 14399.474 -525.07303 0 437000 -525.07308 -525.07308 21486.429 9075.9014 9114.0586 46269.325 -525.07308 0 437100 -525.07315 -525.07315 1875.0525 1472.7908 1189.6915 2962.6752 -525.07315 0 437200 -525.07316 -525.07316 -1096.2966 159.76585 150.41285 -3599.0687 -525.07316 0 437278 -525.07317 -525.07317 8805.4486 4016.2025 4118.338 18281.805 -525.07317 0 Loop time of 6.75025 on 1 procs for 510 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.070399637 -525.073166147 -525.07316617 Force two-norm initial, final = 170.893 16.2 Force max component initial, final = 160.041 14.4773 Final line search alpha, max atom move = 7.55256e-08 1.0934e-06 Iterations, force evaluations = 510 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.345 | 5.345 | 5.345 | 0.0 | 79.18 Neigh | 0.48154 | 0.48154 | 0.48154 | 0.0 | 7.13 Comm | 0.20953 | 0.20953 | 0.20953 | 0.0 | 3.10 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.00 Modify | 0.0051453 | 0.0051453 | 0.0051453 | 0.0 | 0.08 Other | | 0.7089 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 800 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 : 437278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437278 -525.06945 -525.06945 9084.7736 4064.8811 4199.8244 18989.615 -525.06945 0 437300 -525.06945 -525.06945 8465.3889 3939.3704 3834.5367 17622.259 -525.06945 0 437400 -525.06951 -525.06951 8625.5673 4952.2829 2925.7531 17998.666 -525.06951 0 437500 -525.06953 -525.06953 1712.5779 1176.8399 1231.4617 2729.4321 -525.06953 0 437591 -525.06954 -525.06954 4679.1936 2510.9652 2239.1221 9287.4934 -525.06954 0 Loop time of 4.83088 on 1 procs for 313 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.069447745 -525.06953726 -525.06953726 Force two-norm initial, final = 16.7153 12.8601 Force max component initial, final = 15.0345 7.35321 Final line search alpha, max atom move = 1.6601e-07 1.2207e-06 Iterations, force evaluations = 313 6268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8872 | 3.8872 | 3.8872 | 0.0 | 80.47 Neigh | 0.41536 | 0.41536 | 0.41536 | 0.0 | 8.60 Comm | 0.18036 | 0.18036 | 0.18036 | 0.0 | 3.73 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.012874 | 0.012874 | 0.012874 | 0.0 | 0.27 Other | | 0.335 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 558 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 : 437591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437591 -525.07133 -525.07133 4936.8903 2637.8533 2270.6754 9902.1423 -525.07133 0 437600 -525.07133 -525.07133 4584.3774 2500.1537 2129.6945 9123.2841 -525.07133 0 437700 -525.07133 -525.07133 10683.394 4660.2739 4789.2286 22600.679 -525.07133 0 437800 -525.07135 -525.07135 11010.759 4783.2894 4919.6592 23329.327 -525.07135 0 437900 -525.07137 -525.07137 8286.601 3698.5969 3844.2786 17316.927 -525.07137 0 437913 -525.07137 -525.07137 1649.2483 1144.32 1151.2291 2652.1957 -525.07137 0 Loop time of 4.74694 on 1 procs for 322 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.071326258 -525.071367181 -525.071367181 Force two-norm initial, final = 13.1612 4.01246 Force max component initial, final = 7.8398 2.09983 Final line search alpha, max atom move = 2.90652e-07 6.1032e-07 Iterations, force evaluations = 322 6726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6296 | 3.6296 | 3.6296 | 0.0 | 76.46 Neigh | 0.44995 | 0.44995 | 0.44995 | 0.0 | 9.48 Comm | 0.17622 | 0.17622 | 0.17622 | 0.0 | 3.71 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.00 Modify | 0.003315 | 0.003315 | 0.003315 | 0.0 | 0.07 Other | | 0.4878 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 618 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 : 437913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437913 -525.07825 -525.07825 1853.2477 1336.6292 1127.3306 3095.7832 -525.07825 0 438000 -525.07825 -525.07825 1294.0473 1020.5405 999.48717 1862.1141 -525.07825 0 438100 -525.07826 -525.07826 8721.7889 3893.3222 3996.6616 18275.383 -525.07826 0 438200 -525.07827 -525.07827 10408.137 4548.9978 4671.66 22003.754 -525.07827 0 438300 -525.07828 -525.07828 1415.3438 1045.1781 1061.2872 2139.5661 -525.07828 0 Loop time of 4.65784 on 1 procs for 387 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.078248382 -525.078279947 -525.078279947 Force two-norm initial, final = 4.2456 3.85095 Force max component initial, final = 2.45102 1.69396 Final line search alpha, max atom move = 3.6005e-07 6.09912e-07 Iterations, force evaluations = 387 8287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6122 | 3.6122 | 3.6122 | 0.0 | 77.55 Neigh | 0.36565 | 0.36565 | 0.36565 | 0.0 | 7.85 Comm | 0.15774 | 0.15774 | 0.15774 | 0.0 | 3.39 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.0041525 | 0.0041525 | 0.0041525 | 0.0 | 0.09 Other | | 0.5181 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 739 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 : 438300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438300 -525.08819 -525.08819 1525.4027 1270.4584 977.88719 2327.8625 -525.08819 0 438400 -525.0882 -525.0882 11284.916 5015.31 4943.6075 23895.83 -525.0882 0 438500 -525.08821 -525.08821 6081.1795 3041.9298 2798.9343 12402.674 -525.08821 0 438600 -525.08823 -525.08823 1171.2648 966.51535 987.42019 1559.8589 -525.08823 0 438700 -525.08824 -525.08824 7713.2875 3517.3041 3604.911 16017.648 -525.08824 0 438758 -525.08824 -525.08824 1813.805 1219.0594 1238.4941 2983.8616 -525.08824 0 Loop time of 5.13686 on 1 procs for 458 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.088188972 -525.088239693 -525.088239696 Force two-norm initial, final = 3.9694 4.08364 Force max component initial, final = 1.84304 2.36243 Final line search alpha, max atom move = 2.12204e-07 5.01318e-07 Iterations, force evaluations = 458 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9644 | 3.9644 | 3.9644 | 0.0 | 77.18 Neigh | 0.48091 | 0.48091 | 0.48091 | 0.0 | 9.36 Comm | 0.20987 | 0.20987 | 0.20987 | 0.0 | 4.09 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.020676 | 0.020676 | 0.020676 | 0.0 | 0.40 Other | | 0.4609 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 834 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438758 -525.09911 -525.09911 1707.1423 1217.2324 1079.1158 2825.0786 -525.09911 0 438800 -525.09911 -525.09911 14555.781 6083.9032 6368.6947 31214.746 -525.09911 0 438900 -525.09913 -525.09913 33100.271 13281.272 13827.567 72191.975 -525.09913 0 439000 -525.09914 -525.09914 1434.8647 1026.4957 1045.7879 2232.3104 -525.09914 0 439016 -525.09914 -525.09914 5215.4928 2510.9919 2549.7341 10585.752 -525.09914 0 Loop time of 2.64225 on 1 procs for 258 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.099110658 -525.099138886 -525.099138886 Force two-norm initial, final = 4.02733 13.1908 Force max component initial, final = 2.23671 8.38112 Final line search alpha, max atom move = 1.45648e-07 1.2207e-06 Iterations, force evaluations = 258 5679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0303 | 2.0303 | 2.0303 | 0.0 | 76.84 Neigh | 0.22964 | 0.22964 | 0.22964 | 0.0 | 8.69 Comm | 0.15232 | 0.15232 | 0.15232 | 0.0 | 5.76 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.0025871 | 0.0025871 | 0.0025871 | 0.0 | 0.10 Other | | 0.2273 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 486 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 : 439016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439016 -525.11377 -525.11377 4829.0127 2073.2413 2307.1742 10106.622 -525.11377 0 439029 -525.11377 -525.11377 4800.1642 2062.0259 2295.5829 10042.884 -525.11377 0 Loop time of 0.100462 on 1 procs for 13 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 = -525.113770556 -525.113770557 -525.113770557 Force two-norm initial, final = 12.8985 12.8604 Force max component initial, final = 8.00177 7.9513 Final line search alpha, max atom move = 1.53522e-07 1.2207e-06 Iterations, force evaluations = 13 235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075943 | 0.075943 | 0.075943 | 0.0 | 75.59 Neigh | 0.01021 | 0.01021 | 0.01021 | 0.0 | 10.16 Comm | 0.0037866 | 0.0037866 | 0.0037866 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.12 Other | | 0.0104 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 26 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 : 439029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439029 -518.53309 -518.53309 -8814248.5 -4397738.8 -1976383.4 -20068623 -518.53309 0 439100 -527.19697 -527.19697 -199344.4 -242131.92 105955.88 -461857.16 -527.19697 0 439200 -527.20794 -527.20794 -6704.1067 -30365.347 25678.331 -15425.304 -527.20794 0 439212 -527.20796 -527.20796 23960.067 8491.5475 9338.6642 54049.99 -527.20796 0 Loop time of 1.65198 on 1 procs for 183 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -518.533091981 -527.207963696 -527.207963696 Force two-norm initial, final = 22109.4 47.6365 Force max component initial, final = 15889 42.7947 Final line search alpha, max atom move = 5.70493e-08 2.44141e-06 Iterations, force evaluations = 183 3156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3051 | 1.3051 | 1.3051 | 0.0 | 79.00 Neigh | 0.14478 | 0.14478 | 0.14478 | 0.0 | 8.76 Comm | 0.050475 | 0.050475 | 0.050475 | 0.0 | 3.06 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.0014932 | 0.0014932 | 0.0014932 | 0.0 | 0.09 Other | | 0.1501 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 271 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 : 439212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439212 -521.40162 -521.40162 -22284936 -12158731 -3863527.6 -50832549 -521.40162 0 439300 -526.20354 -526.20354 18825.143 13459.429 2840.0367 40175.964 -526.20354 0 439400 -526.20371 -526.20371 100580.26 51621.694 25236.69 224882.39 -526.20371 0 439500 -526.20373 -526.20373 16436.937 -15286.719 27478.687 37118.844 -526.20373 0 439584 -526.20379 -526.20379 19288.875 14681.854 -1342.8479 44527.618 -526.20379 0 Loop time of 3.39217 on 1 procs for 372 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.401616918 -526.203794496 -526.203794496 Force two-norm initial, final = 43634.7 38.822 Force max component initial, final = 40243.1 35.2524 Final line search alpha, max atom move = 6.9255e-08 2.44141e-06 Iterations, force evaluations = 372 7309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7275 | 2.7275 | 2.7275 | 0.0 | 80.40 Neigh | 0.17077 | 0.17077 | 0.17077 | 0.0 | 5.03 Comm | 0.1247 | 0.1247 | 0.1247 | 0.0 | 3.68 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Modify | 0.0036669 | 0.0036669 | 0.0036669 | 0.0 | 0.11 Other | | 0.3655 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 385 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 : 439584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439584 -525.16022 -525.16022 -3399.7185 2476.8665 -5311.3288 -7364.6933 -525.16022 0 439600 -525.16023 -525.16023 7570.6428 -735.3225 6575.9223 16871.329 -525.16023 0 439700 -525.16026 -525.16026 -257.28499 -3451.1042 3106.1035 -426.8542 -525.16026 0 439800 -525.16029 -525.16029 7923.2527 1247.8153 4877.0027 17644.94 -525.16029 0 439900 -525.16036 -525.16036 24785.653 6712.9104 12750.373 54893.677 -525.16036 0 440000 -525.1604 -525.1604 1542.6874 670.24424 420.55211 3537.2658 -525.1604 0 440100 -525.16042 -525.16042 14401.904 6139.8302 5119.9565 31945.927 -525.16042 0 440101 -525.16042 -525.16042 7899.3134 3600.5759 2518.2159 17579.148 -525.16042 0 Loop time of 4.71016 on 1 procs for 517 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.160217986 -525.16042006 -525.160420255 Force two-norm initial, final = 7.93647 15.5131 Force max component initial, final = 5.83023 13.9164 Final line search alpha, max atom move = 4.82688e-08 6.71726e-07 Iterations, force evaluations = 517 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6554 | 3.6554 | 3.6554 | 0.0 | 77.61 Neigh | 0.35896 | 0.35896 | 0.35896 | 0.0 | 7.62 Comm | 0.16131 | 0.16131 | 0.16131 | 0.0 | 3.42 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.0048957 | 0.0048957 | 0.0048957 | 0.0 | 0.10 Other | | 0.5295 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 752 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 : 440101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440101 -516.78715 -516.78715 2287025.7 1248897.2 398057.91 5214121.9 -516.78715 0 440200 -521.94621 -521.94621 93727.708 -117819.74 221786.8 177216.07 -521.94621 0 440300 -521.98799 -521.98799 39042.194 28166.677 3757.9011 85202.004 -521.98799 0 440400 -524.0741 -524.0741 -288542.22 -128739.17 -99071.838 -637815.66 -524.0741 0 440500 -524.07865 -524.07865 65792.305 37773.428 16752.529 142850.96 -524.07865 0 440600 -524.08099 -524.08099 -21204.878 -19610.866 8340.7879 -52344.556 -524.08099 0 440625 -524.08107 -524.08107 -42411.157 -29876.564 1740.6944 -99097.601 -524.08107 0 Loop time of 4.65487 on 1 procs for 524 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -516.78715119 -524.081067537 -524.081067566 Force two-norm initial, final = 4866.21 88.7696 Force max component initial, final = 4127.69 78.4288 Final line search alpha, max atom move = 3.09694e-08 2.42889e-06 Iterations, force evaluations = 524 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6342 | 3.6342 | 3.6342 | 0.0 | 78.07 Neigh | 0.44111 | 0.44111 | 0.44111 | 0.0 | 9.48 Comm | 0.13585 | 0.13585 | 0.13585 | 0.0 | 2.92 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.0047791 | 0.0047791 | 0.0047791 | 0.0 | 0.10 Other | | 0.4388 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 852 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 : 440625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440625 -502.22812 -502.22812 -45555782 -7100143.1 -26403297 -1.031639e+08 -502.22812 0 440700 -519.32821 -519.32821 -23071.2 12857.519 -28437.241 -53633.878 -519.32821 0 440800 -519.33283 -519.33283 -17687.002 17241.682 -27758.621 -42544.067 -519.33283 0 440900 -519.3615 -519.3615 162631.16 117237.57 9929.8862 360726.02 -519.3615 0 441000 -520.29434 -520.29434 -116790.11 -38169.845 -47143.85 -265056.62 -520.29434 0 441100 -523.82349 -523.82349 -59327.925 -23077.893 -23883.253 -131022.63 -523.82349 0 441197 -523.82389 -523.82389 -20719.081 -1048.9455 -15918.019 -45190.278 -523.82389 0 Loop time of 6.23018 on 1 procs for 572 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -502.228118001 -523.823891875 -523.823892503 Force two-norm initial, final = 85964.3 39.4535 Force max component initial, final = 81356.3 35.6838 Final line search alpha, max atom move = 5.2034e-08 1.85677e-06 Iterations, force evaluations = 572 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7817 | 4.7817 | 4.7817 | 0.0 | 76.75 Neigh | 0.47569 | 0.47569 | 0.47569 | 0.0 | 7.64 Comm | 0.30678 | 0.30678 | 0.30678 | 0.0 | 4.92 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.016611 | 0.016611 | 0.016611 | 0.0 | 0.27 Other | | 0.6493 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 750 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 : 441197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441197 -522.7216 -522.7216 -14727.878 2256.4254 -14453.73 -31986.331 -522.7216 0 441200 -522.72161 -522.72161 -32042.748 -7910.9801 -17929.703 -70287.562 -522.72161 0 441300 -522.72175 -522.72175 -43550.727 -14681.727 -20224.955 -95745.499 -522.72175 0 441400 -522.72193 -522.72193 -112056.53 -54925.269 -33959.903 -247284.41 -522.72193 0 441500 -522.72217 -522.72217 -22951.266 -2631.4895 -16036.731 -50185.576 -522.72217 0 441572 -522.72224 -522.72224 -44114.474 -15063.771 -20280.076 -96999.574 -522.72224 0 Loop time of 4.0546 on 1 procs for 375 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.721602504 -522.722238821 -522.722238821 Force two-norm initial, final = 29.3797 81.8966 Force max component initial, final = 25.3274 76.8059 Final line search alpha, max atom move = 3.17867e-08 2.44141e-06 Iterations, force evaluations = 375 7326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2909 | 3.2909 | 3.2909 | 0.0 | 81.16 Neigh | 0.23654 | 0.23654 | 0.23654 | 0.0 | 5.83 Comm | 0.15901 | 0.15901 | 0.15901 | 0.0 | 3.92 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.00 Modify | 0.0036602 | 0.0036602 | 0.0036602 | 0.0 | 0.09 Other | | 0.3644 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 487 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441572 -522.65285 -522.65285 -43607.003 -14602.588 -20131.927 -96086.494 -522.65285 0 441600 -522.65289 -522.65289 -32949.959 -8349.255 -17987.182 -72513.439 -522.65289 0 441700 -522.6533 -522.6533 15557.65 20089.752 -8197.3575 34780.556 -522.6533 0 441800 -522.65343 -522.65343 -43255.743 -14459.16 -19992.745 -95315.323 -522.65343 0 441900 -522.65359 -522.65359 -44620.172 -15276.374 -20249.277 -98334.864 -522.65359 0 442000 -522.66032 -522.66032 -51553.262 -20097.481 -20822.731 -113739.58 -522.66032 0 442086 -522.66042 -522.66042 -39346.447 -12936.111 -18360.511 -86742.718 -522.66042 0 Loop time of 6.5077 on 1 procs for 514 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.652847815 -522.660420251 -522.660420279 Force two-norm initial, final = 81.1369 78.2328 Force max component initial, final = 76.0824 68.6809 Final line search alpha, max atom move = 3.53556e-08 2.42825e-06 Iterations, force evaluations = 514 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1764 | 5.1764 | 5.1764 | 0.0 | 79.54 Neigh | 0.42762 | 0.42762 | 0.42762 | 0.0 | 6.57 Comm | 0.22559 | 0.22559 | 0.22559 | 0.0 | 3.47 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.00 Modify | 0.0044568 | 0.0044568 | 0.0044568 | 0.0 | 0.07 Other | | 0.6735 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 616 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 : 442086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442086 -522.57282 -522.57282 -38872.558 -12599.729 -18210.67 -85807.275 -522.57282 0 442100 -522.57284 -522.57284 -51731.401 -20157.84 -20789.041 -114247.32 -522.57284 0 442200 -522.57298 -522.57298 -2784.8459 8589.6483 -10951.03 -5993.1555 -522.57298 0 442300 -525.98177 -525.98177 -12045.102 -12030.638 -970.62411 -23134.046 -525.98177 0 442400 -525.98194 -525.98194 65.227295 -1961.5697 -1277.3738 3434.6254 -525.98194 0 442500 -525.98217 -525.98217 -11005.613 -4461.7358 -7296.094 -21259.009 -525.98217 0 442600 -525.98221 -525.98221 -11521.729 -6944.9967 -5157.7367 -22462.455 -525.98221 0 442614 -525.98221 -525.98221 -8621.738 -16278.288 6552.781 -16139.707 -525.98221 0 Loop time of 4.80615 on 1 procs for 528 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.572817777 -525.982207445 -525.982207842 Force two-norm initial, final = 77.5157 19.0926 Force max component initial, final = 67.9355 12.8317 Final line search alpha, max atom move = 3.6942e-08 4.7403e-07 Iterations, force evaluations = 528 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.885 | 3.885 | 3.885 | 0.0 | 80.83 Neigh | 0.21819 | 0.21819 | 0.21819 | 0.0 | 4.54 Comm | 0.23049 | 0.23049 | 0.23049 | 0.0 | 4.80 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.00 Modify | 0.0046723 | 0.0046723 | 0.0046723 | 0.0 | 0.10 Other | | 0.4677 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 447 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 : 442614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442614 -525.8771 -525.8771 -8294.5826 -16207.652 6622.7357 -15298.831 -525.8771 0 442700 -525.87714 -525.87714 7752.4406 9818.0796 -6778.1441 20217.386 -525.87714 0 442800 -525.87715 -525.87715 -4315.913 -8203.6129 1798.5222 -6542.6483 -525.87715 0 442900 -525.87717 -525.87717 -5916.7539 -464.16829 -7243.7603 -10042.333 -525.87717 0 443000 -525.87721 -525.87721 -2762.718 -2654.1684 -2474.6302 -3159.3554 -525.87721 0 443100 -525.8776 -525.8776 -2874.2436 -2973.4497 -1672.5379 -3976.7431 -525.8776 0 443136 -525.8776 -525.8776 -16558.371 -9268.5833 -6202.5409 -34203.989 -525.8776 0 Loop time of 4.99085 on 1 procs for 522 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.877098394 -525.877603577 -525.877603819 Force two-norm initial, final = 18.6285 29.1623 Force max component initial, final = 12.819 27.0463 Final line search alpha, max atom move = 8.60618e-07 2.32766e-05 Iterations, force evaluations = 522 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0565 | 4.0565 | 4.0565 | 0.0 | 81.28 Neigh | 0.22364 | 0.22364 | 0.22364 | 0.0 | 4.48 Comm | 0.16373 | 0.16373 | 0.16373 | 0.0 | 3.28 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.0046749 | 0.0046749 | 0.0046749 | 0.0 | 0.09 Other | | 0.5422 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 437 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 : 443136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443136 -525.75565 -525.75565 -16333.896 -9444.7721 -6173.9552 -33382.961 -525.75565 0 443200 -525.7557 -525.7557 -2769.7886 -5518.792 726.90199 -3517.4759 -525.7557 0 443300 -525.75573 -525.75573 -5830.2965 -157.13641 -7046.4582 -10287.295 -525.75573 0 443400 -525.75574 -525.75574 -3115.5183 -2415.6163 -2595.8118 -4335.1267 -525.75574 0 443500 -525.75667 -525.75667 -2017.075 -1118.8718 -605.89537 -4326.4579 -525.75667 0 443588 -525.75667 -525.75667 -5353.5438 831.4491 -5219.029 -11673.051 -525.75667 0 Loop time of 3.38998 on 1 procs for 452 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.755651038 -525.756672285 -525.756672285 Force two-norm initial, final = 28.5819 10.4196 Force max component initial, final = 26.398 9.22292 Final line search alpha, max atom move = 1.32355e-07 1.2207e-06 Iterations, force evaluations = 452 8541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.741 | 2.741 | 2.741 | 0.0 | 80.86 Neigh | 0.19053 | 0.19053 | 0.19053 | 0.0 | 5.62 Comm | 0.11427 | 0.11427 | 0.11427 | 0.0 | 3.37 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.003726 | 0.003726 | 0.003726 | 0.0 | 0.11 Other | | 0.3404 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 457 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 : 443588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443588 -525.63017 -525.63017 -38568.615 -54007.288 -30142.045 -31556.512 -525.63017 0 443600 -525.63064 -525.63064 -18598.552 -66784.944 15078.298 -4089.0105 -525.63064 0 443700 -525.63121 -525.63121 -3700.6618 -2327.5841 -375.48424 -8398.9171 -525.63121 0 443800 -525.63128 -525.63128 -7399.4074 -12473.036 6844.368 -16569.554 -525.63128 0 443900 -525.69575 -525.69575 3024.3554 1385.4738 -1390.0256 9077.618 -525.69575 0 443954 -525.6958 -525.6958 -2469.0195 -963.53955 4765.8804 -11209.399 -525.6958 0 Loop time of 2.31869 on 1 procs for 366 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 = -525.630173535 -525.695801747 -525.695801747 Force two-norm initial, final = 55.8203 11.4944 Force max component initial, final = 42.6771 8.85975 Final line search alpha, max atom move = 1.37775e-07 1.22065e-06 Iterations, force evaluations = 366 6879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8754 | 1.8754 | 1.8754 | 0.0 | 80.88 Neigh | 0.12243 | 0.12243 | 0.12243 | 0.0 | 5.28 Comm | 0.081397 | 0.081397 | 0.081397 | 0.0 | 3.51 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.0030131 | 0.0030131 | 0.0030131 | 0.0 | 0.13 Other | | 0.2363 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 346 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 : 443954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443954 -525.47636 -525.47636 -6611.1128 -8459.9091 1585.9464 -12959.376 -525.47636 0 444000 -525.47636 -525.47636 -5453.1876 -5912.3462 -40.799048 -10406.417 -525.47636 0 444100 -525.47638 -525.47638 -2639.9559 -1735.1441 -1984.7458 -4199.9779 -525.47638 0 444200 -525.47638 -525.47638 -742.93528 -1288.8985 -909.91307 -29.994239 -525.47638 0 444300 -525.47644 -525.47644 -1733.1939 -371.8482 -2470.2528 -2357.4808 -525.47644 0 444400 -525.47645 -525.47645 -2508.4984 -1785.7378 -1653.84 -4085.9173 -525.47645 0 444457 -525.47645 -525.47645 -19344.023 -8948.7054 -7802.0286 -41281.334 -525.47645 0 Loop time of 3.44556 on 1 procs for 503 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.476355018 -525.47645007 -525.4764502 Force two-norm initial, final = 12.6488 35.2742 Force max component initial, final = 10.243 32.6261 Final line search alpha, max atom move = 2.61558e-07 8.53364e-06 Iterations, force evaluations = 503 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8047 | 2.8047 | 2.8047 | 0.0 | 81.40 Neigh | 0.17789 | 0.17789 | 0.17789 | 0.0 | 5.16 Comm | 0.11557 | 0.11557 | 0.11557 | 0.0 | 3.35 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.0043745 | 0.0043745 | 0.0043745 | 0.0 | 0.13 Other | | 0.3429 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 428 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 : 444457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444457 -525.32948 -525.32948 -19013.332 -9229.2503 -7657.4413 -40153.304 -525.32948 0 444500 -525.32948 -525.32948 -5435.1868 -3190.4813 -2949.7394 -10165.34 -525.32948 0 444600 -525.32948 -525.32948 -6739.8297 -3774.176 -3391.5969 -13053.716 -525.32948 0 444700 -525.32948 -525.32948 -6692.8466 -3752.2336 -3372.4244 -12953.882 -525.32948 0 444800 -525.32949 -525.32949 -6680.5139 -3745.0465 -3365.9198 -12930.575 -525.32949 0 444900 -525.32949 -525.32949 -6668.7233 -3738.0948 -3359.618 -12908.457 -525.32949 0 444918 -525.32949 -525.32949 -2328.2574 -1890.0273 -1773.0725 -3321.6723 -525.32949 0 Loop time of 6.21997 on 1 procs for 461 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.329475714 -525.329488411 -525.329488411 Force two-norm initial, final = 34.4789 4.29261 Force max component initial, final = 31.7352 2.62526 Final line search alpha, max atom move = 2.22936e-07 5.85266e-07 Iterations, force evaluations = 461 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9182 | 4.9182 | 4.9182 | 0.0 | 79.07 Neigh | 0.40159 | 0.40159 | 0.40159 | 0.0 | 6.46 Comm | 0.22872 | 0.22872 | 0.22872 | 0.0 | 3.68 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.00 Modify | 0.0050473 | 0.0050473 | 0.0050473 | 0.0 | 0.08 Other | | 0.6663 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 651 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 : 444918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444918 -525.18745 -525.18745 -1960.0114 -2106.1751 -1617.9984 -2155.8607 -525.18745 0 445000 -525.18746 -525.18746 -2504.2327 -2137.9268 -2014.1235 -3360.6479 -525.18746 0 445100 -525.18746 -525.18746 -2488.2215 -2128.8259 -2005.9034 -3329.9351 -525.18746 0 445200 -525.18746 -525.18746 -2485.7286 -2125.4809 -2002.6362 -3329.0687 -525.18746 0 445272 -525.18747 -525.18747 -9121.7952 -4948.8573 -4425.8436 -17990.685 -525.18747 0 Loop time of 3.47008 on 1 procs for 354 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -525.187454527 -525.187465144 -525.187465144 Force two-norm initial, final = 3.87819 16.3399 Force max component initial, final = 1.76389 14.2188 Final line search alpha, max atom move = 6.59622e-09 9.37902e-08 Iterations, force evaluations = 354 7828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6083 | 2.6083 | 2.6083 | 0.0 | 75.16 Neigh | 0.37471 | 0.37471 | 0.37471 | 0.0 | 10.80 Comm | 0.14781 | 0.14781 | 0.14781 | 0.0 | 4.26 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.0035174 | 0.0035174 | 0.0035174 | 0.0 | 0.10 Other | | 0.3357 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 746 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 : 445272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445272 -525.2088 -525.2088 -9211.9936 -4973.405 -4495.888 -18166.688 -525.2088 0 445300 -525.2088 -525.2088 -7639.1799 -4322.4417 -3895.9995 -14699.098 -525.2088 0 445400 -525.20881 -525.20881 -2681.1457 -2208.9957 -2074.2437 -3760.1977 -525.20881 0 445500 -525.20881 -525.20881 -2477.6535 -2119.6383 -1997.4635 -3315.8587 -525.20881 0 445600 -525.20882 -525.20882 -2478.2925 -2117.6327 -1995.3494 -3321.8953 -525.20882 0 445700 -525.20882 -525.20882 -94.241008 -1100.4421 -1121.7062 1939.4253 -525.20882 0 445734 -525.20882 -525.20882 -2477.8169 -2114.3399 -1991.9629 -3327.1479 -525.20882 0 Loop time of 4.39147 on 1 procs for 462 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.208797282 -525.208819012 -525.208819012 Force two-norm initial, final = 16.4752 4.47898 Force max component initial, final = 14.3579 2.62955 Final line search alpha, max atom move = 2.30412e-07 6.05882e-07 Iterations, force evaluations = 462 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4248 | 3.4248 | 3.4248 | 0.0 | 77.99 Neigh | 0.33844 | 0.33844 | 0.33844 | 0.0 | 7.71 Comm | 0.19177 | 0.19177 | 0.19177 | 0.0 | 4.37 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.00 Modify | 0.013135 | 0.013135 | 0.013135 | 0.0 | 0.30 Other | | 0.4232 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 817 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445734 -525.07917 -525.07917 -2115.8248 -2222.4533 -1901.2778 -2223.7433 -525.07917 0 445800 -525.07919 -525.07919 -9113.7405 -5006.8652 -4626.9124 -17707.444 -525.07919 0 445900 -525.0792 -525.0792 -4654.5103 -3172.7513 -2913.9898 -7876.7898 -525.0792 0 446000 -525.07922 -525.07922 6213.6616 1462.541 1061.8186 16116.625 -525.07922 0 446100 -525.07925 -525.07925 -64476.096 -28605.022 -24746.093 -140077.17 -525.07925 0 446200 -525.07961 -525.07961 -27296.038 -11924.935 -11524.484 -58438.694 -525.07961 0 446220 -525.07961 -525.07961 -8195.3658 -4402.4732 -3933.5854 -16250.039 -525.07961 0 Loop time of 4.66958 on 1 procs for 486 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.079171244 -525.079611817 -525.079611894 Force two-norm initial, final = 4.10963 14.5234 Force max component initial, final = 1.82589 12.8404 Final line search alpha, max atom move = 1.15054e-06 1.47734e-05 Iterations, force evaluations = 486 10024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5981 | 3.5981 | 3.5981 | 0.0 | 77.06 Neigh | 0.36501 | 0.36501 | 0.36501 | 0.0 | 7.82 Comm | 0.1933 | 0.1933 | 0.1933 | 0.0 | 4.14 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.00 Modify | 0.013381 | 0.013381 | 0.013381 | 0.0 | 0.29 Other | | 0.4996 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 795 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 : 446220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446220 -524.9696 -524.9696 -7814.489 -4332.6057 -3873.0019 -15237.86 -524.9696 0 446300 -524.96961 -524.96961 -2430.6884 -2033.865 -1909.8896 -3348.3106 -524.96961 0 446400 -524.96961 -524.96961 -8237.9213 -4503.3732 -4028.2885 -16182.102 -524.96961 0 446500 -524.96964 -524.96964 -22701.837 -10645.338 -9293.6385 -48166.535 -524.96964 0 446600 -524.96965 -524.96965 502.82664 -762.50806 -814.62202 3085.61 -524.96965 0 446685 -524.96966 -524.96966 -7044.1335 -3974.0477 -3568.324 -13590.029 -524.96966 0 Loop time of 4.32539 on 1 procs for 465 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.96960447 -524.969656722 -524.969656722 Force two-norm initial, final = 13.8235 14.8503 Force max component initial, final = 12.0413 10.7389 Final line search alpha, max atom move = 1.13671e-07 1.2207e-06 Iterations, force evaluations = 465 9897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4047 | 3.4047 | 3.4047 | 0.0 | 78.71 Neigh | 0.35404 | 0.35404 | 0.35404 | 0.0 | 8.19 Comm | 0.13253 | 0.13253 | 0.13253 | 0.0 | 3.06 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.00 Modify | 0.0047865 | 0.0047865 | 0.0047865 | 0.0 | 0.11 Other | | 0.4293 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 766 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 : 446685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446685 -519.54338 -519.54338 -6085667.6 -4294311.5 -10128111 -3834580.5 -519.54338 0 446700 -522.45269 -522.45269 -1991448.1 -1177972.8 -505242.46 -4291129.2 -522.45269 0 446800 -522.46092 -522.46092 -8262.8693 -307.75223 -4862.906 -19617.95 -522.46092 0 446900 -522.46097 -522.46097 -10732.511 -1949.1 -7814.0603 -22434.373 -522.46097 0 447000 -522.46101 -522.46101 -12359.586 -3357.5207 -13911.147 -19810.091 -522.46101 0 447100 -525.59613 -525.59613 -90140.92 -57971.971 -38399.843 -174050.95 -525.59613 0 447200 -525.59621 -525.59621 -3371.1546 -3780.1135 -52.802075 -6280.5484 -525.59621 0 447214 -525.59621 -525.59621 -15122.462 -8435.4812 -4773.8756 -32158.029 -525.59621 0 Loop time of 4.63603 on 1 procs for 529 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -519.543384165 -525.596212011 -525.596212012 Force two-norm initial, final = 9401.09 27.7718 Force max component initial, final = 8003.36 25.4906 Final line search alpha, max atom move = 4.78106e-08 1.21872e-06 Iterations, force evaluations = 529 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6223 | 3.6223 | 3.6223 | 0.0 | 78.13 Neigh | 0.36817 | 0.36817 | 0.36817 | 0.0 | 7.94 Comm | 0.1839 | 0.1839 | 0.1839 | 0.0 | 3.97 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.0048242 | 0.0048242 | 0.0048242 | 0.0 | 0.10 Other | | 0.4567 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 705 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 : 447214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447214 -525.47038 -525.47038 -22023.159 -13397.114 -16630.629 -36041.734 -525.47038 0 447300 -525.47054 -525.47054 -6263.5197 -4024.2389 -13441.252 -1325.0682 -525.47054 0 447400 -525.47081 -525.47081 -187656.73 -73665.177 -87751.449 -401553.56 -525.47081 0 447500 -525.47097 -525.47097 -6907.6744 -9390.9679 -8449.0339 -2883.0213 -525.47097 0 447600 -525.47112 -525.47112 -19667.074 -15747.784 -12174.43 -31079.009 -525.47112 0 447700 -525.47157 -525.47157 -17466.976 -15253.3 -10765.26 -26382.368 -525.47157 0 447705 -525.47157 -525.47157 -16107.508 -9249.22 -15687.902 -23385.401 -525.47157 0 Loop time of 4.48263 on 1 procs for 491 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.470381265 -525.471571773 -525.471572636 Force two-norm initial, final = 33.837 31.1196 Force max component initial, final = 28.558 18.527 Final line search alpha, max atom move = 2.50538e-08 4.64173e-07 Iterations, force evaluations = 491 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5593 | 3.5593 | 3.5593 | 0.0 | 79.40 Neigh | 0.23694 | 0.23694 | 0.23694 | 0.0 | 5.29 Comm | 0.16693 | 0.16693 | 0.16693 | 0.0 | 3.72 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.004544 | 0.004544 | 0.004544 | 0.0 | 0.10 Other | | 0.5148 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 556 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 : 447705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447705 -525.44952 -525.44952 -16009.674 -9264.8444 -15623.74 -23140.437 -525.44952 0 447741 -525.44953 -525.44953 -13892.569 -12659.917 -10543.56 -18474.229 -525.44953 0 Loop time of 0.242759 on 1 procs for 36 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.449521191 -525.449533958 -525.449533958 Force two-norm initial, final = 30.9911 26.4767 Force max component initial, final = 18.3333 14.6364 Final line search alpha, max atom move = 8.34018e-08 1.2207e-06 Iterations, force evaluations = 36 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19138 | 0.19138 | 0.19138 | 0.0 | 78.84 Neigh | 0.018557 | 0.018557 | 0.018557 | 0.0 | 7.64 Comm | 0.0087724 | 0.0087724 | 0.0087724 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.13 Other | | 0.02373 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 56 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 : 447741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447741 -525.45499 -525.45499 -13918.847 -12632.624 -10583.876 -18540.039 -525.45499 0 447800 -525.45503 -525.45503 817.03353 -5818.2867 -5683.3062 13952.693 -525.45503 0 447900 -525.45511 -525.45511 464.00568 -5938.9151 -5813.7202 13144.652 -525.45511 0 448000 -525.45519 -525.45519 136.63718 -6050.1458 -5933.7478 12393.805 -525.45519 0 448100 -525.45527 -525.45527 -174.07041 -6155.2124 -6047.1729 11680.174 -525.45527 0 448200 -525.45565 -525.45565 -1666.7277 -6655.6139 -6587.9541 8243.3848 -525.45565 0 448214 -525.45566 -525.45566 -19571.772 -13531.887 -13923.663 -31259.767 -525.45566 0 Loop time of 3.86788 on 1 procs for 473 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.454993123 -525.455658423 -525.455660781 Force two-norm initial, final = 26.5062 29.7269 Force max component initial, final = 14.6886 24.7638 Final line search alpha, max atom move = 1.39827e-08 3.46263e-07 Iterations, force evaluations = 473 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0232 | 3.0232 | 3.0232 | 0.0 | 78.16 Neigh | 0.28916 | 0.28916 | 0.28916 | 0.0 | 7.48 Comm | 0.13956 | 0.13956 | 0.13956 | 0.0 | 3.61 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.0044804 | 0.0044804 | 0.0044804 | 0.0 | 0.12 Other | | 0.4114 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 705 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448214 -525.48887 -525.48887 -19737.792 -13516.163 -14055.322 -31641.892 -525.48887 0 448300 -525.48893 -525.48893 -1988.3693 -6757.6401 -6698.3588 7490.8909 -525.48893 0 448400 -525.48901 -525.48901 -50924.57 -25538.672 -26735.184 -100499.86 -525.48901 0 448500 -525.48974 -525.48974 -20837.732 -14237.891 -13852.497 -34422.808 -525.48974 0 448600 -525.4899 -525.4899 -60084.972 -32593.561 -26576.056 -121085.3 -525.4899 0 448700 -525.49046 -525.49046 -15885.142 -12184 -11655.385 -23816.041 -525.49046 0 448705 -525.49046 -525.49046 -15811.48 -12155.63 -11625.282 -23653.528 -525.49046 0 Loop time of 3.63313 on 1 procs for 491 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.488867475 -525.490464519 -525.490464519 Force two-norm initial, final = 30.0069 28.4552 Force max component initial, final = 25.0668 18.7341 Final line search alpha, max atom move = 6.51592e-08 1.2207e-06 Iterations, force evaluations = 491 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9418 | 2.9418 | 2.9418 | 0.0 | 80.97 Neigh | 0.20234 | 0.20234 | 0.20234 | 0.0 | 5.57 Comm | 0.14516 | 0.14516 | 0.14516 | 0.0 | 4.00 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.00 Modify | 0.0043576 | 0.0043576 | 0.0043576 | 0.0 | 0.12 Other | | 0.3394 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 492 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 : 448705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448705 -520.79294 -520.79294 6080309.5 2859473.9 11641861 3739593.6 -520.79294 0 448800 -527.46106 -527.46106 -31755.938 21544.824 -24250.743 -92561.895 -527.46106 0 448900 -527.46196 -527.46196 15314.865 10236.441 -130476.56 166184.71 -527.46196 0 448983 -527.46488 -527.46488 -54735.17 -13354.185 -29868.476 -120982.85 -527.46488 0 Loop time of 2.18212 on 1 procs for 278 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.792941359 -527.46488051 -527.46488051 Force two-norm initial, final = 10042.3 108.378 Force max component initial, final = 9220.92 95.8632 Final line search alpha, max atom move = 2.54676e-08 2.44141e-06 Iterations, force evaluations = 278 5156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7132 | 1.7132 | 1.7132 | 0.0 | 78.51 Neigh | 0.1604 | 0.1604 | 0.1604 | 0.0 | 7.35 Comm | 0.08016 | 0.08016 | 0.08016 | 0.0 | 3.67 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.0062532 | 0.0062532 | 0.0062532 | 0.0 | 0.29 Other | | 0.2221 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 340 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 : 448983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448983 -525.64565 -525.64565 -63462.208 -17211.058 -45747.664 -127427.9 -525.64565 0 449000 -525.64567 -525.64567 -19846.364 -10502.957 -17812.049 -31224.086 -525.64567 0 449100 -525.64585 -525.64585 -43805.529 -21826.454 -25440.987 -84149.146 -525.64585 0 449200 -525.64593 -525.64593 -17906.127 -5746.8237 -20920.958 -27050.598 -525.64593 0 449300 -525.646 -525.646 -53447.502 -26803.358 -28060.415 -105478.73 -525.646 0 449400 -525.64607 -525.64607 -52917.671 -26585.611 -27829.345 -104338.06 -525.64607 0 449465 -525.64611 -525.64611 -19822.841 -13861.363 -14255.937 -31351.225 -525.64611 0 Loop time of 3.84307 on 1 procs for 482 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.645645512 -525.646108479 -525.646110546 Force two-norm initial, final = 110.635 29.9287 Force max component initial, final = 100.964 24.8387 Final line search alpha, max atom move = 1.48852e-08 3.69728e-07 Iterations, force evaluations = 482 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0398 | 3.0398 | 3.0398 | 0.0 | 79.10 Neigh | 0.22679 | 0.22679 | 0.22679 | 0.0 | 5.90 Comm | 0.13092 | 0.13092 | 0.13092 | 0.0 | 3.41 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.0044038 | 0.0044038 | 0.0044038 | 0.0 | 0.11 Other | | 0.441 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 532 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 : 449465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449465 -525.76613 -525.76613 -20220.119 -13832.588 -14414.927 -32412.841 -525.76613 0 449500 -525.76625 -525.76625 -44064.012 -23141.512 -23990.775 -85059.747 -525.76625 0 449600 -525.76689 -525.76689 -17054.627 192.24391 -25596.813 -25759.312 -525.76689 0 449700 -525.76881 -525.76881 -6928.5648 -5441.0266 -11032.684 -4311.9841 -525.76881 0 449800 -525.76894 -525.76894 -18248.246 -1003.9944 -24388.763 -29351.981 -525.76894 0 449881 -525.77832 -525.77832 -15049.982 3485.3639 -19157.94 -29477.369 -525.77832 0 Loop time of 3.55737 on 1 procs for 416 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.766131352 -525.778315215 -525.778315215 Force two-norm initial, final = 30.6577 28.855 Force max component initial, final = 25.68 23.2894 Final line search alpha, max atom move = 5.24145e-08 1.2207e-06 Iterations, force evaluations = 416 8208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8859 | 2.8859 | 2.8859 | 0.0 | 81.12 Neigh | 0.16741 | 0.16741 | 0.16741 | 0.0 | 4.71 Comm | 0.1143 | 0.1143 | 0.1143 | 0.0 | 3.21 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.0039933 | 0.0039933 | 0.0039933 | 0.0 | 0.11 Other | | 0.3857 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 384 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 : 449881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449881 -525.92033 -525.92033 -38671.013 -13046.782 -19340.313 -83625.944 -525.92033 0 449900 -525.92044 -525.92044 -23862.699 -61722.67 40917.511 -50782.939 -525.92044 0 450000 -525.92106 -525.92106 -57409.851 -27159.676 -21162.193 -123907.68 -525.92106 0 450100 -525.92112 -525.92112 -3260.0317 -2715.6526 -2813.5115 -4250.9308 -525.92112 0 450200 -525.92115 -525.92115 -4099.4943 -3080.2221 -3163.2343 -6055.0263 -525.92115 0 450300 -525.92117 -525.92117 -4067.0727 -3086.5661 -3166.9852 -5947.6669 -525.92117 0 450310 -525.92117 -525.92117 -3799.7842 -2984.0969 -3057.8145 -5357.4411 -525.92117 0 Loop time of 4.70855 on 1 procs for 429 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.920334884 -525.921172159 -525.921172159 Force two-norm initial, final = 70.3925 6.77447 Force max component initial, final = 66.1011 4.2346 Final line search alpha, max atom move = 1.44134e-07 6.10349e-07 Iterations, force evaluations = 429 9302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6792 | 3.6792 | 3.6792 | 0.0 | 78.14 Neigh | 0.38574 | 0.38574 | 0.38574 | 0.0 | 8.19 Comm | 0.15312 | 0.15312 | 0.15312 | 0.0 | 3.25 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.0043645 | 0.0043645 | 0.0043645 | 0.0 | 0.09 Other | | 0.486 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 716 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 : 450310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450310 -526.06274 -526.06274 -266.87646 118.32526 -3177.6102 2258.6555 -526.06274 0 450400 -526.06281 -526.06281 172.15708 -1336.9606 -1291.8073 3145.2392 -526.06281 0 450500 -526.06282 -526.06282 -4887.0216 -3263.3313 -3365.7131 -8032.0203 -526.06282 0 450600 -526.0631 -526.0631 -384.96766 -1307.5884 -1335.7006 1488.386 -526.0631 0 450700 -526.06311 -526.06311 -4605.1401 -2937.902 -3025.5152 -7852.0031 -526.06311 0 450763 -526.06312 -526.06312 1768.2145 -483.14586 -420.29663 6208.0861 -526.06312 0 Loop time of 3.63631 on 1 procs for 453 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.062740647 -526.063115633 -526.063115659 Force two-norm initial, final = 4.60178 5.40883 Force max component initial, final = 2.51162 4.90611 Final line search alpha, max atom move = 4.6865e-07 2.29925e-06 Iterations, force evaluations = 453 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9713 | 2.9713 | 2.9713 | 0.0 | 81.71 Neigh | 0.17599 | 0.17599 | 0.17599 | 0.0 | 4.84 Comm | 0.11398 | 0.11398 | 0.11398 | 0.0 | 3.13 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.0042675 | 0.0042675 | 0.0042675 | 0.0 | 0.12 Other | | 0.3707 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 507 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 : 450763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450763 -526.2114 -526.2114 1382.3665 -163.40126 -551.95351 4862.4541 -526.2114 0 450784 -526.2114 -526.2114 -12818.82 -5423.7942 -6530.912 -26501.754 -526.2114 0 Loop time of 0.144461 on 1 procs for 21 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -526.211396941 -526.211397239 -526.211397239 Force two-norm initial, final = 4.47203 25.5362 Force max component initial, final = 3.84285 20.9446 Final line search alpha, max atom move = 5.10602e-09 1.06943e-07 Iterations, force evaluations = 21 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11704 | 0.11704 | 0.11704 | 0.0 | 81.02 Neigh | 0.008347 | 0.008347 | 0.008347 | 0.0 | 5.78 Comm | 0.0049937 | 0.0049937 | 0.0049937 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.13 Other | | 0.01389 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 25 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450784 -526.35326 -526.35326 -13333.093 -5206.5942 -6648.7332 -28143.952 -526.35326 0 450800 -526.35327 -526.35327 113.75325 -798.67966 -410.3374 1550.2768 -526.35327 0 450900 -526.35327 -526.35327 -990.76968 -1031.623 -1048.4962 -892.18978 -526.35327 0 451000 -526.35327 -526.35327 3421.2176 658.45486 765.48177 8839.7162 -526.35327 0 451100 -526.35327 -526.35327 -1363.691 -1170.1926 -1191.5459 -1729.3345 -526.35327 0 451200 -526.35328 -526.35328 -4724.3199 -2455.4059 -2562.9339 -9154.62 -526.35328 0 451221 -526.35328 -526.35328 -4465.0115 -2355.9582 -2456.7065 -8582.3698 -526.35328 0 Loop time of 3.58409 on 1 procs for 437 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.353263512 -526.35327597 -526.353276009 Force two-norm initial, final = 26.6098 7.47891 Force max component initial, final = 22.2424 6.78268 Final line search alpha, max atom move = 4.77426e-08 3.23823e-07 Iterations, force evaluations = 437 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8245 | 2.8245 | 2.8245 | 0.0 | 78.81 Neigh | 0.25774 | 0.25774 | 0.25774 | 0.0 | 7.19 Comm | 0.12351 | 0.12351 | 0.12351 | 0.0 | 3.45 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.0045366 | 0.0045366 | 0.0045366 | 0.0 | 0.13 Other | | 0.3737 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 678 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 : 451221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451221 -526.48224 -526.48224 -5099.3954 -2294.9353 -2552.8608 -10450.39 -526.48224 0 451300 -526.48225 -526.48225 -3982.2546 -2341.7577 -1615.3616 -7989.6444 -526.48225 0 451400 -526.48225 -526.48225 1055.8337 1.2660826 35.256859 3130.9782 -526.48225 0 451480 -526.48226 -526.48226 -3900.2702 -1898.7023 -1987.7951 -7814.3133 -526.48226 0 Loop time of 2.3332 on 1 procs for 259 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.48224367 -526.482255379 -526.482255379 Force two-norm initial, final = 8.88695 6.94773 Force max component initial, final = 8.25899 6.17566 Final line search alpha, max atom move = 9.88316e-08 6.1035e-07 Iterations, force evaluations = 259 5951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8638 | 1.8638 | 1.8638 | 0.0 | 79.88 Neigh | 0.16608 | 0.16608 | 0.16608 | 0.0 | 7.12 Comm | 0.081943 | 0.081943 | 0.081943 | 0.0 | 3.51 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.0027256 | 0.0027256 | 0.0027256 | 0.0 | 0.12 Other | | 0.2186 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 425 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 : 451480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451480 -521.24141 -521.24141 -21016864 -15214845 -47202.787 -47788542 -521.24141 0 451500 -527.63678 -527.63678 239058.52 242333.17 -97212.409 572054.8 -527.63678 0 451600 -527.64173 -527.64173 -2560.0438 1525.7237 -4408.9332 -4796.922 -527.64173 0 451648 -527.64174 -527.64174 -3831.4855 -3544.2971 -311.88813 -7638.2712 -527.64174 0 Loop time of 2.07995 on 1 procs for 168 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.241408473 -527.641736264 -527.641736264 Force two-norm initial, final = 41618.9 7.72881 Force max component initial, final = 37767.3 6.0367 Final line search alpha, max atom move = 1.01102e-07 6.10323e-07 Iterations, force evaluations = 168 3478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6251 | 1.6251 | 1.6251 | 0.0 | 78.13 Neigh | 0.16049 | 0.16049 | 0.16049 | 0.0 | 7.72 Comm | 0.10232 | 0.10232 | 0.10232 | 0.0 | 4.92 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.0015621 | 0.0015621 | 0.0015621 | 0.0 | 0.08 Other | | 0.1904 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 302 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 : 451648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451648 -526.69033 -526.69033 -4960.3796 -4133.2476 -276.27749 -10471.614 -526.69033 0 451700 -526.69034 -526.69034 -2578.3886 -3521.1806 998.92981 -5212.9151 -526.69034 0 451762 -526.69034 -526.69034 -2848.3233 -3391.9582 656.47817 -5809.4898 -526.69034 0 Loop time of 1.45646 on 1 procs for 114 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.690329788 -526.690339788 -526.690339788 Force two-norm initial, final = 9.57654 6.19108 Force max component initial, final = 8.27524 4.59097 Final line search alpha, max atom move = 1.32945e-07 6.10347e-07 Iterations, force evaluations = 114 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1434 | 1.1434 | 1.1434 | 0.0 | 78.51 Neigh | 0.10545 | 0.10545 | 0.10545 | 0.0 | 7.24 Comm | 0.046064 | 0.046064 | 0.046064 | 0.0 | 3.16 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.0011685 | 0.0011685 | 0.0011685 | 0.0 | 0.08 Other | | 0.1603 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 186 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 : 451762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451762 -526.766 -526.766 -3514.3052 -3843.6905 536.82122 -7236.0463 -526.766 0 451800 -526.766 -526.766 -2777.4079 -2986.7273 263.51641 -5609.013 -526.766 0 451875 -526.76601 -526.76601 -15031.819 -12576.768 151.88541 -32670.575 -526.76601 0 Loop time of 1.02669 on 1 procs for 113 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.766002733 -526.766006788 -526.766006788 Force two-norm initial, final = 7.28339 28.4599 Force max component initial, final = 5.71832 25.8181 Final line search alpha, max atom move = 4.7281e-08 1.2207e-06 Iterations, force evaluations = 113 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80103 | 0.80103 | 0.80103 | 0.0 | 78.02 Neigh | 0.079194 | 0.079194 | 0.079194 | 0.0 | 7.71 Comm | 0.046799 | 0.046799 | 0.046799 | 0.0 | 4.56 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.0013225 | 0.0013225 | 0.0013225 | 0.0 | 0.13 Other | | 0.09833 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 186 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 : 451875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451875 -526.82179 -526.82179 -15603.236 -13088.864 52.033607 -33772.879 -526.82179 0 451900 -526.82179 -526.82179 -3128.3255 -1471.7407 -1687.9976 -6225.2381 -526.82179 0 452000 -526.8219 -526.8219 -2592.9054 -2724.8734 12.659684 -5066.5023 -526.8219 0 452100 -526.8219 -526.8219 -3653.6178 547.22094 -4098.0997 -7409.9745 -526.8219 0 452200 -526.82191 -526.82191 -3025.5172 -1265.7018 -1785.5168 -6025.3331 -526.82191 0 452300 -526.82201 -526.82201 8383.3647 9240.6452 -3231.4268 19140.876 -526.82201 0 452330 -526.82204 -526.82204 -15319.153 -6010.1856 -6746.402 -33200.873 -526.82204 0 Loop time of 5.87338 on 1 procs for 455 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.821786567 -526.822035861 -526.822035861 Force two-norm initial, final = 29.4094 28.5922 Force max component initial, final = 26.6892 26.2367 Final line search alpha, max atom move = 4.65262e-08 1.22069e-06 Iterations, force evaluations = 455 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6497 | 4.6497 | 4.6497 | 0.0 | 79.17 Neigh | 0.4312 | 0.4312 | 0.4312 | 0.0 | 7.34 Comm | 0.18596 | 0.18596 | 0.18596 | 0.0 | 3.17 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.00 Modify | 0.0047708 | 0.0047708 | 0.0047708 | 0.0 | 0.08 Other | | 0.6017 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 833 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 : 452330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452330 -526.85742 -526.85742 -15723.174 -6473.6846 -6767.345 -33928.492 -526.85742 0 452400 -526.85776 -526.85776 -2979.6261 -1506.4581 -1558.1826 -5874.2377 -526.85776 0 452471 -526.85781 -526.85781 -13030.035 -5154.829 -5854.8639 -28080.413 -526.85781 0 Loop time of 1.1589 on 1 procs for 141 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.857418404 -526.857806534 -526.857806534 Force two-norm initial, final = 29.1981 26.4619 Force max component initial, final = 26.8117 22.1897 Final line search alpha, max atom move = 5.50122e-08 1.2207e-06 Iterations, force evaluations = 141 3082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89648 | 0.89648 | 0.89648 | 0.0 | 77.36 Neigh | 0.096035 | 0.096035 | 0.096035 | 0.0 | 8.29 Comm | 0.049895 | 0.049895 | 0.049895 | 0.0 | 4.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0013692 | 0.0013692 | 0.0013692 | 0.0 | 0.12 Other | | 0.1151 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 242 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 : 452471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452471 -526.87289 -526.87289 -13242.421 -5516.978 -5779.8998 -28430.385 -526.87289 0 452500 -526.87289 -526.87289 -2829.6069 -1495.7394 -1557.3718 -5435.7095 -526.87289 0 452566 -526.8729 -526.8729 -15915.756 -6506.629 -6904.8262 -34335.813 -526.8729 0 Loop time of 0.848393 on 1 procs for 95 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.872887722 -526.872895757 -526.872895757 Force two-norm initial, final = 26.7359 28.9293 Force max component initial, final = 22.4662 27.1327 Final line search alpha, max atom move = 4.499e-08 1.2207e-06 Iterations, force evaluations = 95 2091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67723 | 0.67723 | 0.67723 | 0.0 | 79.82 Neigh | 0.07259 | 0.07259 | 0.07259 | 0.0 | 8.56 Comm | 0.026927 | 0.026927 | 0.026927 | 0.0 | 3.17 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.11 Other | | 0.07069 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 182 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452566 -526.86968 -526.86968 -15935.623 -6730.2131 -6743.6205 -34333.035 -526.86968 0 452600 -526.86968 -526.86968 -17882.408 -7223.9314 -7790.4446 -38632.847 -526.86968 0 452700 -526.86968 -526.86968 -2898.581 -1547.7212 -1602.6548 -5545.367 -526.86968 0 452800 -526.86971 -526.86971 -6147.8995 -2252.0597 -3463.7557 -12727.883 -526.86971 0 452900 -526.86971 -526.86971 -2855.5969 -1543.6435 -1565.0957 -5458.0516 -526.86971 0 453000 -526.86973 -526.86973 -2887.4422 -1843.1579 -1284.3878 -5534.781 -526.86973 0 453001 -526.86973 -526.86973 -2887.4278 -1843.1523 -1284.3819 -5534.7491 -526.86973 0 Loop time of 3.99291 on 1 procs for 435 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.869675877 -526.869734558 -526.869734558 Force two-norm initial, final = 28.9353 5.68547 Force max component initial, final = 27.1306 4.37363 Final line search alpha, max atom move = 1.39552e-07 6.10348e-07 Iterations, force evaluations = 435 9807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0945 | 3.0945 | 3.0945 | 0.0 | 77.50 Neigh | 0.34226 | 0.34226 | 0.34226 | 0.0 | 8.57 Comm | 0.12942 | 0.12942 | 0.12942 | 0.0 | 3.24 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.00 Modify | 0.0046964 | 0.0046964 | 0.0046964 | 0.0 | 0.12 Other | | 0.4219 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 806 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 : 453001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453001 -526.85262 -526.85262 -2713.7016 -1874.3614 -1053.2541 -5213.4894 -526.85262 0 453100 -526.85264 -526.85264 -45612.809 -46669.758 9793.6712 -99962.34 -526.85264 0 453154 -526.85268 -526.85268 -2943.8454 -1619.5846 -1474.6915 -5737.2602 -526.85268 0 Loop time of 1.33567 on 1 procs for 153 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.852618355 -526.852675617 -526.852675617 Force two-norm initial, final = 5.43777 5.78718 Force max component initial, final = 4.11977 4.53364 Final line search alpha, max atom move = 1.34627e-07 6.1035e-07 Iterations, force evaluations = 153 3315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0423 | 1.0423 | 1.0423 | 0.0 | 78.03 Neigh | 0.097917 | 0.097917 | 0.097917 | 0.0 | 7.33 Comm | 0.05523 | 0.05523 | 0.05523 | 0.0 | 4.14 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.0013599 | 0.0013599 | 0.0013599 | 0.0 | 0.10 Other | | 0.1389 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 260 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 : 453154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453154 -526.82829 -526.82829 -2576.9519 -1399.532 -1191.7217 -5139.6019 -526.82829 0 453200 -526.8283 -526.8283 -25715.273 -9499.5658 -11407.86 -56238.394 -526.8283 0 453277 -526.8283 -526.8283 -2876.9727 -1401.9736 -1424.8774 -5804.067 -526.8283 0 Loop time of 1.05262 on 1 procs for 123 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.82829291 -526.828301388 -526.828301388 Force two-norm initial, final = 5.28781 5.80813 Force max component initial, final = 4.06136 4.58642 Final line search alpha, max atom move = 1.33078e-07 6.10351e-07 Iterations, force evaluations = 123 2687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80746 | 0.80746 | 0.80746 | 0.0 | 76.71 Neigh | 0.11571 | 0.11571 | 0.11571 | 0.0 | 10.99 Comm | 0.03499 | 0.03499 | 0.03499 | 0.0 | 3.32 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 0.12 Other | | 0.09319 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 238 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453277 -526.80424 -526.80424 -2363.4499 -965.50556 -1118.6918 -5006.1525 -526.80424 0 453300 -526.80424 -526.80424 -3090.7326 -1336.3794 -1323.3725 -6612.446 -526.80424 0 453376 -526.80433 -526.80433 -2604.922 -2572.6076 309.41704 -5551.5755 -526.80433 0 Loop time of 0.939284 on 1 procs for 99 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.804237167 -526.804329998 -526.804329998 Force two-norm initial, final = 5.14856 5.60671 Force max component initial, final = 3.9559 4.38689 Final line search alpha, max atom move = 1.39126e-07 6.10328e-07 Iterations, force evaluations = 99 2195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69864 | 0.69864 | 0.69864 | 0.0 | 74.38 Neigh | 0.063454 | 0.063454 | 0.063454 | 0.0 | 6.76 Comm | 0.042812 | 0.042812 | 0.042812 | 0.0 | 4.56 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.10 Other | | 0.1334 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 176 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 : 453376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453376 -526.78524 -526.78524 -2115.6262 -2225.2692 585.31381 -4706.9234 -526.78524 0 453400 -526.78524 -526.78524 -2788.2035 -2399.5952 227.22352 -6192.2387 -526.78524 0 453500 -526.78525 -526.78525 -770.69089 -133.83246 -441.07873 -1737.1615 -526.78525 0 453563 -526.78525 -526.78525 -3110.0594 -1301.1991 -1125.6793 -6903.2997 -526.78525 0 Loop time of 1.52094 on 1 procs for 187 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 = -526.785241089 -526.785246876 -526.785246876 Force two-norm initial, final = 4.94997 6.2679 Force max component initial, final = 3.71944 5.45502 Final line search alpha, max atom move = 1.11888e-07 6.10349e-07 Iterations, force evaluations = 187 4172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1806 | 1.1806 | 1.1806 | 0.0 | 77.62 Neigh | 0.14216 | 0.14216 | 0.14216 | 0.0 | 9.35 Comm | 0.05294 | 0.05294 | 0.05294 | 0.0 | 3.48 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.0018663 | 0.0018663 | 0.0018663 | 0.0 | 0.12 Other | | 0.1433 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3457 ave 3457 max 3457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 330 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 : 453563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453563 -526.76961 -526.76961 -2777.3389 -1292.775 -912.14526 -6127.0965 -526.76961 0 453600 -526.76961 -526.76961 -2436.9567 897.37275 -2832.5585 -5375.6842 -526.76961 0 453700 -526.76961 -526.76961 -15178.848 -10958.817 -1064.0287 -33513.7 -526.76961 0 453800 -526.76962 -526.76962 -1993.8796 -122.73244 -1461.4726 -4397.4339 -526.76962 0 453884 -526.76962 -526.76962 -1989.0241 -120.92002 -1459.441 -4386.7112 -526.76962 0 Loop time of 2.82801 on 1 procs for 321 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.769610638 -526.769616332 -526.769616332 Force two-norm initial, final = 5.67743 5.07451 Force max component initial, final = 4.84166 3.4664 Final line search alpha, max atom move = 1.76075e-07 6.10348e-07 Iterations, force evaluations = 321 7498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2453 | 2.2453 | 2.2453 | 0.0 | 79.39 Neigh | 0.22048 | 0.22048 | 0.22048 | 0.0 | 7.80 Comm | 0.093496 | 0.093496 | 0.093496 | 0.0 | 3.31 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.0032735 | 0.0032735 | 0.0032735 | 0.0 | 0.12 Other | | 0.2654 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 620 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453884 -526.78595 -526.78595 -690429.1 -1522058.8 -110697.81 -438530.63 -526.78595 0 453900 -526.82584 -526.82584 -459485.07 -506108.17 -174059.46 -698287.57 -526.82584 0 454000 -526.83081 -526.83081 -4027.511 -4046.3159 -1197.5598 -6838.6574 -526.83081 0 454090 -526.83081 -526.83081 -3293.0996 -1614.634 -958.50936 -7306.1554 -526.83081 0 Loop time of 2.54327 on 1 procs for 206 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.785954982 -526.830810846 -526.830810846 Force two-norm initial, final = 1273.91 6.58713 Force max component initial, final = 1202.74 5.77247 Final line search alpha, max atom move = 1.05735e-07 6.10351e-07 Iterations, force evaluations = 206 4230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.044 | 2.044 | 2.044 | 0.0 | 80.37 Neigh | 0.1154 | 0.1154 | 0.1154 | 0.0 | 4.54 Comm | 0.076514 | 0.076514 | 0.076514 | 0.0 | 3.01 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.0021679 | 0.0021679 | 0.0021679 | 0.0 | 0.09 Other | | 0.3051 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 262 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 : 454090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454090 -526.74502 -526.74502 -2842.0739 -1269.1972 -797.34128 -6459.6832 -526.74502 0 454100 -526.74502 -526.74502 -13871.168 -14014.772 3217.5347 -30816.266 -526.74502 0 454200 -526.74502 -526.74502 -3294.7065 -1171.0636 -1253.9087 -7459.1471 -526.74502 0 454292 -526.74502 -526.74502 -3294.9808 -1170.3092 -1254.9107 -7459.7224 -526.74502 0 Loop time of 1.98458 on 1 procs for 202 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.745019209 -526.745024972 -526.745024972 Force two-norm initial, final = 5.91271 6.66828 Force max component initial, final = 5.10381 5.89394 Final line search alpha, max atom move = 1.03555e-07 6.10349e-07 Iterations, force evaluations = 202 4639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5588 | 1.5588 | 1.5588 | 0.0 | 78.55 Neigh | 0.15739 | 0.15739 | 0.15739 | 0.0 | 7.93 Comm | 0.070827 | 0.070827 | 0.070827 | 0.0 | 3.57 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.0022404 | 0.0022404 | 0.0022404 | 0.0 | 0.11 Other | | 0.1953 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 389 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 : 454292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454292 -526.74009 -526.74009 -3026.6488 -1120.0724 -1180.0188 -6779.8551 -526.74009 0 454300 -526.74009 -526.74009 -3398.245 -1255.6441 -1338.5841 -7600.5069 -526.74009 0 454391 -526.74009 -526.74009 -3398.5594 -1254.8179 -1339.6543 -7601.2062 -526.74009 0 Loop time of 0.902364 on 1 procs for 99 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 = -526.740090914 -526.740092554 -526.740092554 Force two-norm initial, final = 6.17267 6.80559 Force max component initial, final = 5.35677 6.00573 Final line search alpha, max atom move = 1.01628e-07 6.10351e-07 Iterations, force evaluations = 99 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68342 | 0.68342 | 0.68342 | 0.0 | 75.74 Neigh | 0.079264 | 0.079264 | 0.079264 | 0.0 | 8.78 Comm | 0.03231 | 0.03231 | 0.03231 | 0.0 | 3.58 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0012012 | 0.0012012 | 0.0012012 | 0.0 | 0.13 Other | | 0.1062 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 198 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454391 -526.7417 -526.7417 -3152.1918 -1118.4317 -1318.3308 -7019.8129 -526.7417 0 454400 -526.74171 -526.74171 -3306.0019 -2688.8431 130.31939 -7359.482 -526.74171 0 454405 -526.74171 -526.74171 -3211.4647 -2651.4051 167.71265 -7150.7015 -526.74171 0 Loop time of 0.103546 on 1 procs for 14 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.741702264 -526.741706458 -526.741706458 Force two-norm initial, final = 6.38291 6.66812 Force max component initial, final = 5.54637 5.64978 Final line search alpha, max atom move = 1.08025e-07 6.10319e-07 Iterations, force evaluations = 14 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080509 | 0.080509 | 0.080509 | 0.0 | 77.75 Neigh | 0.009275 | 0.009275 | 0.009275 | 0.0 | 8.96 Comm | 0.0037439 | 0.0037439 | 0.0037439 | 0.0 | 3.62 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.13 Other | | 0.009873 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 28 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 : 454405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454405 -510.35706 -510.35706 -37127261 -1285745 -26384935 -83711104 -510.35706 0 454500 -527.9394 -527.9394 -1641280.2 -960411.47 -304805.17 -3658623.9 -527.9394 0 454600 -528.05927 -528.05927 -57699.422 -40065.384 -21059.786 -111973.1 -528.05927 0 454700 -532.52863 -532.52863 2034.9622 -8667.5437 -6481.3848 21253.815 -532.52863 0 454722 -532.52866 -532.52866 -15424.955 -11881.617 -15091.021 -19302.226 -532.52866 0 Loop time of 2.20107 on 1 procs for 317 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -510.357060766 -532.528657917 -532.528657917 Force two-norm initial, final = 71124 29.8804 Force max component initial, final = 66140.3 15.3378 Final line search alpha, max atom move = 1.59176e-07 2.4414e-06 Iterations, force evaluations = 317 5533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6961 | 1.6961 | 1.6961 | 0.0 | 77.06 Neigh | 0.19452 | 0.19452 | 0.19452 | 0.0 | 8.84 Comm | 0.084908 | 0.084908 | 0.084908 | 0.0 | 3.86 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.0026121 | 0.0026121 | 0.0026121 | 0.0 | 0.12 Other | | 0.2229 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 375 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 : 454722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454722 -527.58181 -527.58181 8575963.5 195715.32 6086927 19445248 -527.58181 0 454800 -528.43277 -528.43277 -416407.42 -101588.87 -240372.73 -907260.66 -528.43277 0 454900 -528.43409 -528.43409 6465.499 -4982.3302 -4981.2842 29360.111 -528.43409 0 455000 -528.43501 -528.43501 -8263.1727 -3144.1058 -18545.261 -3100.1515 -528.43501 0 455100 -528.4355 -528.4355 -1523.4159 31907.766 -48133.897 11655.883 -528.4355 0 455200 -528.43562 -528.43562 1441.7078 2757.2256 -16437.88 18005.778 -528.43562 0 455242 -528.43562 -528.43562 1410.4078 2744.6402 -16449.987 17936.57 -528.43562 0 Loop time of 4.25905 on 1 procs for 520 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.581811991 -528.435622927 -528.435622927 Force two-norm initial, final = 17118.8 20.2542 Force max component initial, final = 15451.5 14.2492 Final line search alpha, max atom move = 1.71336e-07 2.44141e-06 Iterations, force evaluations = 520 9116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3385 | 3.3385 | 3.3385 | 0.0 | 78.39 Neigh | 0.23003 | 0.23003 | 0.23003 | 0.0 | 5.40 Comm | 0.14324 | 0.14324 | 0.14324 | 0.0 | 3.36 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.0049827 | 0.0049827 | 0.0049827 | 0.0 | 0.12 Other | | 0.5422 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 496 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455242 -523.9468 -523.9468 -5782777 -86034.523 -4126630.7 -13135666 -523.9468 0 455300 -524.29219 -524.29219 227950.52 435729.63 -267301.25 515423.19 -524.29219 0 455365 -524.30759 -524.30759 230454.26 33370.923 122935.33 535056.54 -524.30759 0 Loop time of 0.812768 on 1 procs for 123 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 = -523.946801617 -524.3075863 -524.3075863 Force two-norm initial, final = 11549.9 459.438 Force max component initial, final = 10435.8 425.073 Final line search alpha, max atom move = 4.5948e-08 1.95312e-05 Iterations, force evaluations = 123 1931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61769 | 0.61769 | 0.61769 | 0.0 | 76.00 Neigh | 0.079638 | 0.079638 | 0.079638 | 0.0 | 9.80 Comm | 0.029858 | 0.029858 | 0.029858 | 0.0 | 3.67 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.13 Other | | 0.08452 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 161 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 : 455365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455365 -527.49773 -527.49773 -32896.602 29262.578 -64702.46 -63249.925 -527.49773 0 455400 -527.49887 -527.49887 -49530.987 -35670.533 -13430.746 -99491.683 -527.49887 0 455500 -527.50876 -527.50876 118811.51 106809.75 -21625.682 271250.46 -527.50876 0 455600 -527.5136 -527.5136 -161322.75 -67891.229 -69960.728 -346116.3 -527.5136 0 455700 -527.51393 -527.51393 -156043.74 -64049.908 -69609.244 -334472.06 -527.51393 0 455800 -527.51424 -527.51424 -155295.27 -63738.01 -69436.492 -332711.31 -527.51424 0 455900 -527.51454 -527.51454 -154744.19 -63583.18 -69270.276 -331379.12 -527.51454 0 455939 -527.51465 -527.51465 138731.03 46840.459 52755.531 316597.09 -527.51465 0 Loop time of 4.57225 on 1 procs for 574 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.497727283 -527.514649868 -527.514653664 Force two-norm initial, final = 91.391 272.395 Force max component initial, final = 51.4031 251.508 Final line search alpha, max atom move = 3.71533e-08 9.34437e-06 Iterations, force evaluations = 574 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5099 | 3.5099 | 3.5099 | 0.0 | 76.76 Neigh | 0.41835 | 0.41835 | 0.41835 | 0.0 | 9.15 Comm | 0.1613 | 0.1613 | 0.1613 | 0.0 | 3.53 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.0055702 | 0.0055702 | 0.0055702 | 0.0 | 0.12 Other | | 0.477 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 967 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455939 -527.59867 -527.59867 56651.139 -47029.035 60275.456 156707 -527.59867 0 456000 -529.44974 -529.44974 200119.22 93157.733 44572.901 462627.03 -529.44974 0 456100 -529.53627 -529.53627 40996.399 78521.222 -60460.885 104928.86 -529.53627 0 456200 -529.53694 -529.53694 7523.6573 -5376.5497 -5281.3446 33228.866 -529.53694 0 456300 -529.53727 -529.53727 8355.3909 -5216.2253 -3405.9521 33688.35 -529.53727 0 456400 -529.5377 -529.5377 17957.862 -493.19629 -267.8479 54634.629 -529.5377 0 456500 -529.53771 -529.53771 17688.671 -367.0802 -581.54789 54014.641 -529.53771 0 456502 -529.53771 -529.53771 17687.612 -366.58838 -582.73646 54012.162 -529.53771 0 Loop time of 4.25682 on 1 procs for 563 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.59866685 -529.537712012 -529.537712162 Force two-norm initial, final = 9172.29 43.8747 Force max component initial, final = 4631.95 42.8963 Final line search alpha, max atom move = 1.24974e-07 5.36091e-06 Iterations, force evaluations = 563 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3419 | 3.3419 | 3.3419 | 0.0 | 78.51 Neigh | 0.29087 | 0.29087 | 0.29087 | 0.0 | 6.83 Comm | 0.15419 | 0.15419 | 0.15419 | 0.0 | 3.62 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.0058303 | 0.0058303 | 0.0058303 | 0.0 | 0.14 Other | | 0.4639 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 674 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 : 456502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456502 -527.56138 -527.56138 12204.848 -3228.2689 -1634.8881 41477.7 -527.56138 0 456600 -527.56301 -527.56301 -8447.5832 -2808.4817 -17471.922 -5062.3462 -527.56301 0 456700 -527.56614 -527.56614 9300.3859 -3426.3128 -2009.962 33337.433 -527.56614 0 456800 -527.56665 -527.56665 20249.281 1154.6801 2336.224 57256.939 -527.56665 0 456900 -527.56807 -527.56807 907.90787 -210.90968 -11183.762 14118.395 -527.56807 0 457000 -527.56951 -527.56951 -11259.159 -16833.475 -3833.2409 -13110.761 -527.56951 0 457082 -527.56993 -527.56993 183.1026 -5218.0581 -5786.62 11553.986 -527.56993 0 Loop time of 4.15374 on 1 procs for 580 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.561381177 -527.569926992 -527.569927647 Force two-norm initial, final = 34.2797 11.8151 Force max component initial, final = 32.9442 9.16657 Final line search alpha, max atom move = 6.1811e-08 5.66595e-07 Iterations, force evaluations = 580 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3582 | 3.3582 | 3.3582 | 0.0 | 80.85 Neigh | 0.19613 | 0.19613 | 0.19613 | 0.0 | 4.72 Comm | 0.14492 | 0.14492 | 0.14492 | 0.0 | 3.49 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.0053985 | 0.0053985 | 0.0053985 | 0.0 | 0.13 Other | | 0.449 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 438 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 : 457082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457082 -517.53867 -517.53867 -28640365 -17038266 -4544284.9 -64338544 -517.53867 0 457100 -525.37724 -525.37724 145298.95 31358.791 75622.934 328915.12 -525.37724 0 457200 -525.37856 -525.37856 159432.23 270907.23 -167795.53 375184.98 -525.37856 0 457300 -525.38066 -525.38066 -6361.2704 -1586.291 -13259.537 -4237.9831 -525.38066 0 457400 -525.3814 -525.3814 22375.534 4538.9558 5317.5159 57270.13 -525.3814 0 457500 -525.38156 -525.38156 -3254.5879 3568.3798 -15537.042 2204.8979 -525.38156 0 457600 -525.38284 -525.38284 -26268.859 -26281.263 -2283.8235 -50241.491 -525.38284 0 457653 -525.38317 -525.38317 42733.052 76271.768 -52108.226 104035.61 -525.38317 0 Loop time of 3.88806 on 1 procs for 571 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -517.538673357 -525.383142901 -525.383166159 Force two-norm initial, final = 54541.1 119.999 Force max component initial, final = 51052.7 82.4719 Final line search alpha, max atom move = 1.63164e-08 1.34564e-06 Iterations, force evaluations = 571 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.148 | 3.148 | 3.148 | 0.0 | 80.97 Neigh | 0.16785 | 0.16785 | 0.16785 | 0.0 | 4.32 Comm | 0.13112 | 0.13112 | 0.13112 | 0.0 | 3.37 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.0049374 | 0.0049374 | 0.0049374 | 0.0 | 0.13 Other | | 0.436 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 445 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 : 457653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457653 -527.58424 -527.58424 11953.967 58205.76 -57121.842 34777.983 -527.58424 0 457700 -527.58431 -527.58431 6947.2721 14811.169 -17476.981 23507.628 -527.58431 0 457800 -527.58928 -527.58928 -2421.5083 348.06461 -6915.1823 -697.4072 -527.58928 0 457900 -527.58949 -527.58949 17842.084 4320.7785 5312.3385 43893.134 -527.58949 0 458000 -527.59228 -527.59228 -2469.9336 -3709.9687 -74.127903 -3625.7043 -527.59228 0 458100 -527.59232 -527.59232 -11356.804 25050.294 -35977.072 -23143.634 -527.59232 0 458187 -527.59234 -527.59234 -661.81616 2983.9749 -5335.1252 365.70179 -527.59234 0 Loop time of 3.66035 on 1 procs for 534 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.58423815 -527.592336871 -527.592337004 Force two-norm initial, final = 75.6246 5.94101 Force max component initial, final = 46.145 4.22641 Final line search alpha, max atom move = 7.42065e-08 3.13627e-07 Iterations, force evaluations = 534 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.969 | 2.969 | 2.969 | 0.0 | 81.11 Neigh | 0.16458 | 0.16458 | 0.16458 | 0.0 | 4.50 Comm | 0.141 | 0.141 | 0.141 | 0.0 | 3.85 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.0048087 | 0.0048087 | 0.0048087 | 0.0 | 0.13 Other | | 0.3808 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 443 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 : 458187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458187 -520.33137 -520.33137 24395118 12199091 5852326 55133937 -520.33137 0 458200 -530.1852 -530.1852 -4533158.9 129126.1 -3704174.8 -10024428 -530.1852 0 458300 -530.3667 -530.3667 885.53678 1650.1966 -3296.4124 4302.8262 -530.3667 0 458400 -530.36674 -530.36674 -3991.4765 -1533.1121 -3651.9369 -6789.3804 -530.36674 0 458500 -530.36678 -530.36678 2394.7386 1401.7107 -1730.79 7513.2952 -530.36678 0 458600 -530.36694 -530.36694 58468.959 -10862.44 56171.188 130098.13 -530.36694 0 458700 -530.36699 -530.36699 3619.2887 1052.4297 -241.30849 10046.745 -530.36699 0 458714 -530.36699 -530.36699 -2703.2415 -1991.0566 -2107.3238 -4011.3441 -530.36699 0 Loop time of 3.82555 on 1 procs for 527 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -520.331371959 -530.36699198 -530.366991991 Force two-norm initial, final = 46006.6 4.54682 Force max component initial, final = 43631.3 3.17403 Final line search alpha, max atom move = 7.86568e-07 2.49659e-06 Iterations, force evaluations = 527 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.098 | 3.098 | 3.098 | 0.0 | 80.98 Neigh | 0.19307 | 0.19307 | 0.19307 | 0.0 | 5.05 Comm | 0.13797 | 0.13797 | 0.13797 | 0.0 | 3.61 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.00 Modify | 0.0047042 | 0.0047042 | 0.0047042 | 0.0 | 0.12 Other | | 0.3917 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 460 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 : 458714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458714 -527.51233 -527.51233 -94304.79 -3662.3062 -65537.954 -213714.11 -527.51233 0 458800 -527.51566 -527.51566 143547.07 54725.421 63186.994 312728.79 -527.51566 0 458900 -527.51615 -527.51615 141893.99 55471.833 61207.757 309002.39 -527.51615 0 459000 -527.51664 -527.51664 141794.47 55474.019 61105.787 308803.61 -527.51664 0 459100 -527.51712 -527.51712 141757.09 55434.55 61082.316 308754.4 -527.51712 0 459200 -527.51759 -527.51759 141712.51 55385.768 61054.075 308697.69 -527.51759 0 459300 -527.51806 -527.51806 141658.31 55329.521 61017.69 308627.71 -527.51806 0 459302 -527.51807 -527.51807 141657.13 55328.324 61016.88 308626.18 -527.51807 0 Loop time of 3.92767 on 1 procs for 588 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.512333612 -527.518068315 -527.518069592 Force two-norm initial, final = 185.123 271.663 Force max component initial, final = 169.127 244.239 Final line search alpha, max atom move = 4.16967e-08 1.0184e-05 Iterations, force evaluations = 588 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9319 | 2.9319 | 2.9319 | 0.0 | 74.65 Neigh | 0.44558 | 0.44558 | 0.44558 | 0.0 | 11.34 Comm | 0.15183 | 0.15183 | 0.15183 | 0.0 | 3.87 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.0050437 | 0.0050437 | 0.0050437 | 0.0 | 0.13 Other | | 0.3932 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 1164 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459302 -524.22129 -524.22129 2724203.5 97476.812 1887606.5 6187527 -524.22129 0 459400 -526.15305 -526.15305 -3985.7864 2448.8722 -1238.9008 -13167.331 -526.15305 0 459500 -526.15346 -526.15346 -5608.9733 693.18653 -1050.643 -16469.464 -526.15346 0 459600 -526.15376 -526.15376 -6282.6263 -805.67356 -347.22367 -17694.982 -526.15376 0 459700 -526.15384 -526.15384 -9148.0759 -4174.2652 556.58051 -23826.543 -526.15384 0 459800 -526.15386 -526.15386 -22891.604 -5754.7057 -8054.1854 -54865.92 -526.15386 0 459841 -526.15388 -526.15388 4366.1172 -702.77517 7266.4352 6534.6916 -526.15388 0 Loop time of 4.48782 on 1 procs for 539 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.221285695 -526.153878366 -526.1538793 Force two-norm initial, final = 5412.85 11.075 Force max component initial, final = 4896.61 5.73172 Final line search alpha, max atom move = 1.03448e-07 5.92935e-07 Iterations, force evaluations = 539 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4808 | 3.4808 | 3.4808 | 0.0 | 77.56 Neigh | 0.29981 | 0.29981 | 0.29981 | 0.0 | 6.68 Comm | 0.16258 | 0.16258 | 0.16258 | 0.0 | 3.62 Output | 0.0018637 | 0.0018637 | 0.0018637 | 0.0 | 0.04 Modify | 0.0069706 | 0.0069706 | 0.0069706 | 0.0 | 0.16 Other | | 0.5358 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 608 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 : 459841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459841 -522.56849 -522.56849 -15539.689 -239.92393 -6994.3499 -39384.794 -522.56849 0 459900 -522.5797 -522.5797 -303.25013 5995.0844 -3514.4912 -3390.3436 -522.5797 0 460000 -525.94431 -525.94431 -6186.5125 -1611.825 -5171.8852 -11775.827 -525.94431 0 460100 -525.94443 -525.94443 -26891.315 -4482.0794 -18665.279 -57526.587 -525.94443 0 460200 -525.94447 -525.94447 3142.6947 -4943.4939 5667.2311 8704.3468 -525.94447 0 460277 -525.94451 -525.94451 -26997.364 -6096.9775 -17085.019 -57810.096 -525.94451 0 Loop time of 3.38976 on 1 procs for 436 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.568492484 -525.944509104 -525.944509104 Force two-norm initial, final = 32.1431 49.9936 Force max component initial, final = 31.2362 45.8886 Final line search alpha, max atom move = 5.32028e-08 2.44141e-06 Iterations, force evaluations = 436 8088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6896 | 2.6896 | 2.6896 | 0.0 | 79.34 Neigh | 0.23683 | 0.23683 | 0.23683 | 0.0 | 6.99 Comm | 0.12324 | 0.12324 | 0.12324 | 0.0 | 3.64 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.0042751 | 0.0042751 | 0.0042751 | 0.0 | 0.13 Other | | 0.3358 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 462 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 : 460277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460277 -525.5761 -525.5761 -562793.26 -798494.19 -489433.37 -400452.2 -525.5761 0 460300 -525.91485 -525.91485 230800.14 -186305.17 81837.541 796868.06 -525.91485 0 460400 -525.91948 -525.91948 -16471.118 -6721.7592 -6671.6916 -36019.904 -525.91948 0 460500 -525.91948 -525.91948 -6008.5729 -1749.1436 -2260.5685 -14016.007 -525.91948 0 460600 -525.91949 -525.91949 -4391.0855 -1487.1141 -1224.383 -10461.759 -525.91949 0 460700 -525.91949 -525.91949 -6725.3553 -2489.0686 -2079.9864 -15607.011 -525.91949 0 460784 -525.91949 -525.91949 -3118.3807 -942.71738 -756.28829 -7656.1364 -525.91949 0 Loop time of 4.17295 on 1 procs for 507 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.576100035 -525.91949273 -525.919492755 Force two-norm initial, final = 826.609 10.3451 Force max component initial, final = 633.509 6.0714 Final line search alpha, max atom move = 1.4505e-07 8.80657e-07 Iterations, force evaluations = 507 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2593 | 3.2593 | 3.2593 | 0.0 | 78.10 Neigh | 0.34075 | 0.34075 | 0.34075 | 0.0 | 8.17 Comm | 0.13447 | 0.13447 | 0.13447 | 0.0 | 3.22 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.0046887 | 0.0046887 | 0.0046887 | 0.0 | 0.11 Other | | 0.4337 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 907 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 : 460784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460784 -525.72774 -525.72774 -3599.1805 -2195.3364 -1363.4556 -7238.7495 -525.72774 0 460800 -525.72774 -525.72774 -2803.5107 -1854.3445 -1075.3958 -5480.792 -525.72774 0 460900 -525.72774 -525.72774 -5418.224 -2647.5407 -2350.6858 -11256.446 -525.72774 0 461000 -525.72774 -525.72774 -10981.107 -5013.1934 -4382.0276 -23548.101 -525.72774 0 461100 -525.72775 -525.72775 -12939.487 -5845.6981 -5096.6056 -27876.158 -525.72775 0 461200 -525.72775 -525.72775 -7596.8006 -3572.0929 -3144.9004 -16073.408 -525.72775 0 461245 -525.72775 -525.72775 -11116.326 -5069.1432 -4429.8007 -23850.033 -525.72775 0 Loop time of 3.71696 on 1 procs for 461 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.727737948 -525.727753072 -525.727753183 Force two-norm initial, final = 10.3 19.7829 Force max component initial, final = 5.74081 18.9146 Final line search alpha, max atom move = 4.99687e-07 9.45138e-06 Iterations, force evaluations = 461 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9125 | 2.9125 | 2.9125 | 0.0 | 78.36 Neigh | 0.28081 | 0.28081 | 0.28081 | 0.0 | 7.55 Comm | 0.13565 | 0.13565 | 0.13565 | 0.0 | 3.65 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.0049255 | 0.0049255 | 0.0049255 | 0.0 | 0.13 Other | | 0.383 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 761 Dangerous builds = 331 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461245 -525.59774 -525.59774 -10915.461 -5386.8949 -4404.5315 -22954.956 -525.59774 0 461300 -525.59774 -525.59774 -3369.6831 -5959.1833 2166.2308 -6316.0969 -525.59774 0 461400 -525.5978 -525.5978 -28274.161 -13173.593 -10302.723 -61346.167 -525.5978 0 461500 -525.5978 -525.5978 -6779.1868 -3428.9714 -3056.4523 -13852.137 -525.5978 0 461600 -525.59781 -525.59781 -3401.9129 -1991.9365 -1820.8666 -6392.9355 -525.59781 0 461675 -525.59781 -525.59781 -4401.0094 -2416.4573 -2185.3478 -8601.2231 -525.59781 0 Loop time of 3.15249 on 1 procs for 430 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 = -525.597736283 -525.597809194 -525.597809194 Force two-norm initial, final = 19.1454 10.7603 Force max component initial, final = 18.2048 6.82124 Final line search alpha, max atom move = 1.78956e-07 1.2207e-06 Iterations, force evaluations = 430 8444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4343 | 2.4343 | 2.4343 | 0.0 | 77.22 Neigh | 0.26818 | 0.26818 | 0.26818 | 0.0 | 8.51 Comm | 0.11783 | 0.11783 | 0.11783 | 0.0 | 3.74 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.0048008 | 0.0048008 | 0.0048008 | 0.0 | 0.15 Other | | 0.3273 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 732 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 : 461675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461675 -525.45938 -525.45938 -4117.3959 -2651.2237 -2099.0029 -7601.9611 -525.45938 0 461700 -525.45939 -525.45939 -1502.4328 -1357.4403 -1326.2383 -1823.6196 -525.45939 0 461800 -525.45945 -525.45945 -8195.4564 -4210.8406 -3718.6503 -16656.878 -525.45945 0 461900 -525.45971 -525.45971 -9290.951 -4566.2277 -4042.4476 -19264.178 -525.45971 0 462000 -525.45971 -525.45971 -7573.5049 -3835.0368 -3414.6129 -15470.865 -525.45971 0 462100 -525.45971 -525.45971 2208.6416 326.72524 158.19737 6141.0021 -525.45971 0 462168 -525.45971 -525.45971 2215.0634 329.89389 161.03103 6154.2654 -525.45971 0 Loop time of 3.61764 on 1 procs for 493 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.459384167 -525.459713121 -525.459713164 Force two-norm initial, final = 10.2918 6.91227 Force max component initial, final = 6.02875 4.8803 Final line search alpha, max atom move = 2.99277e-07 1.46056e-06 Iterations, force evaluations = 493 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7996 | 2.7996 | 2.7996 | 0.0 | 77.39 Neigh | 0.31962 | 0.31962 | 0.31962 | 0.0 | 8.84 Comm | 0.13133 | 0.13133 | 0.13133 | 0.0 | 3.63 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.004545 | 0.004545 | 0.004545 | 0.0 | 0.13 Other | | 0.3624 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 871 Dangerous builds = 344 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462168 -525.31913 -525.31913 2487.9883 55.714054 225.44279 7182.8082 -525.31913 0 462200 -525.31913 -525.31913 3340.1116 935.57099 16.184364 9068.5795 -525.31913 0 462262 -525.31927 -525.31927 -8380.6774 -4501.8199 -3684.071 -16956.141 -525.31927 0 Loop time of 0.607386 on 1 procs for 94 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.319127547 -525.31927416 -525.31927416 Force two-norm initial, final = 7.51252 14.3239 Force max component initial, final = 5.69586 13.4455 Final line search alpha, max atom move = 9.07892e-08 1.2207e-06 Iterations, force evaluations = 94 1797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47222 | 0.47222 | 0.47222 | 0.0 | 77.75 Neigh | 0.052474 | 0.052474 | 0.052474 | 0.0 | 8.64 Comm | 0.022269 | 0.022269 | 0.022269 | 0.0 | 3.67 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.13 Other | | 0.05958 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 152 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 : 462262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462262 -525.18333 -525.18333 -8077.0619 -4709.1904 -3615.1596 -15906.836 -525.18333 0 462300 -525.18333 -525.18333 6934.8811 2255.0038 1285.3349 17264.305 -525.18333 0 462400 -525.18336 -525.18336 1704.4897 -222.10089 -344.64286 5680.2129 -525.18336 0 462429 -525.18336 -525.18336 -8261.7153 -4453.0943 -3991.1032 -16340.948 -525.18336 0 Loop time of 1.13774 on 1 procs for 167 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.183327852 -525.183357912 -525.183357912 Force two-norm initial, final = 13.5912 14.2138 Force max component initial, final = 12.6134 12.9575 Final line search alpha, max atom move = 9.4208e-08 1.2207e-06 Iterations, force evaluations = 167 3371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8928 | 0.8928 | 0.8928 | 0.0 | 78.47 Neigh | 0.088171 | 0.088171 | 0.088171 | 0.0 | 7.75 Comm | 0.041628 | 0.041628 | 0.041628 | 0.0 | 3.66 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.0014915 | 0.0014915 | 0.0014915 | 0.0 | 0.13 Other | | 0.1136 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 252 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 : 462429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462429 -525.21225 -525.21225 -8370.0461 -4479.0005 -4052.3249 -16578.813 -525.21225 0 462500 -525.21226 -525.21226 -11246.74 -5729.5414 -5071.6568 -22939.023 -525.21226 0 462545 -525.21226 -525.21226 -12455.533 -6229.0006 -5526.2313 -25611.366 -525.21226 0 Loop time of 0.821267 on 1 procs for 116 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 = -525.212254838 -525.212260848 -525.212260848 Force two-norm initial, final = 14.3984 21.5775 Force max component initial, final = 13.1461 20.3084 Final line search alpha, max atom move = 1.98405e-08 4.02928e-07 Iterations, force evaluations = 116 2385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64546 | 0.64546 | 0.64546 | 0.0 | 78.59 Neigh | 0.06259 | 0.06259 | 0.06259 | 0.0 | 7.62 Comm | 0.029518 | 0.029518 | 0.029518 | 0.0 | 3.59 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.13 Other | | 0.08263 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 177 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 : 462545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462545 -525.14861 -525.14861 -462071.94 -188481.07 -890907.57 -306827.17 -525.14861 0 462600 -525.94518 -525.94518 -19002.836 -5974.6744 -23937.345 -27096.489 -525.94518 0 462700 -525.96371 -525.96371 -53132.599 -28226.325 87411.721 -218583.19 -525.96371 0 462800 -525.96447 -525.96447 -11699.959 -5730.5117 -16206.125 -13163.241 -525.96447 0 462900 -525.96559 -525.96559 -64214.222 -22337.245 -56410.422 -113895 -525.96559 0 463000 -525.96698 -525.96698 -51629.071 -65291.897 126108.23 -215703.54 -525.96698 0 463093 -525.96742 -525.96742 -20785.953 -15902.673 11519.539 -57974.724 -525.96742 0 Loop time of 3.28675 on 1 procs for 548 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 = -525.148609363 -525.967418733 -525.967418733 Force two-norm initial, final = 772.201 55.8449 Force max component initial, final = 706.439 45.9307 Final line search alpha, max atom move = 5.31542e-08 2.44141e-06 Iterations, force evaluations = 548 9967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6225 | 2.6225 | 2.6225 | 0.0 | 79.79 Neigh | 0.20916 | 0.20916 | 0.20916 | 0.0 | 6.36 Comm | 0.11826 | 0.11826 | 0.11826 | 0.0 | 3.60 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.0043492 | 0.0043492 | 0.0043492 | 0.0 | 0.13 Other | | 0.3324 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 587 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 : 463093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463093 -525.90166 -525.90166 1319478.9 1000260.7 2179036.9 779139.14 -525.90166 0 463100 -526.04178 -526.04178 -862500.62 -13733.737 1306801.2 -3880569.3 -526.04178 0 463200 -527.07811 -527.07811 -192601.84 -79544.058 -46499.698 -451761.75 -527.07811 0 463300 -527.07864 -527.07864 -73817.384 -3544.7173 -59491.584 -158415.85 -527.07864 0 463317 -527.07866 -527.07866 -15637.229 -5997.7922 19023.647 -59937.541 -527.07866 0 Loop time of 1.33894 on 1 procs for 224 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.901659407 -527.078660169 -527.078660169 Force two-norm initial, final = 2186.25 51.931 Force max component initial, final = 1726.56 47.4997 Final line search alpha, max atom move = 5.13983e-08 2.44141e-06 Iterations, force evaluations = 224 3954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0544 | 1.0544 | 1.0544 | 0.0 | 78.75 Neigh | 0.10013 | 0.10013 | 0.10013 | 0.0 | 7.48 Comm | 0.048872 | 0.048872 | 0.048872 | 0.0 | 3.65 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.0017276 | 0.0017276 | 0.0017276 | 0.0 | 0.13 Other | | 0.1337 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 280 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 : 463317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463317 -524.90792 -524.90792 -31182.8 -17679.73 -6895.5772 -68973.092 -524.90792 0 463400 -524.90794 -524.90794 -49115.916 -76012.823 37639.23 -108974.16 -524.90794 0 463500 -526.67004 -526.67004 -40044.748 -30109.217 -521.25268 -89503.775 -526.67004 0 463600 -526.67008 -526.67008 -55792.85 -27104.735 -15443.163 -124830.65 -526.67008 0 463700 -526.67033 -526.67033 -464.11107 596.51333 243.47561 -2232.3221 -526.67033 0 463800 -526.67033 -526.67033 -5827.8369 -1979.6698 -1419.0718 -14084.769 -526.67033 0 463817 -526.67034 -526.67034 -10728.679 -4184.1528 -3074.5631 -24927.32 -526.67034 0 Loop time of 3.33596 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 = max force evaluations Energy initial, next-to-last, final = -524.907921921 -526.67033507 -526.670335106 Force two-norm initial, final = 57.9219 20.5852 Force max component initial, final = 54.658 19.7493 Final line search alpha, max atom move = 3.12922e-06 6.18e-05 Iterations, force evaluations = 500 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6663 | 2.6663 | 2.6663 | 0.0 | 79.93 Neigh | 0.20696 | 0.20696 | 0.20696 | 0.0 | 6.20 Comm | 0.11904 | 0.11904 | 0.11904 | 0.0 | 3.57 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.004451 | 0.004451 | 0.004451 | 0.0 | 0.13 Other | | 0.3391 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 578 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 : 463817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463817 -526.62319 -526.62319 -10433.969 -3991.8847 -2926.0736 -24383.947 -526.62319 0 463900 -526.62319 -526.62319 -5809.7052 -1804.8494 -1476.5274 -14147.739 -526.62319 0 463967 -526.6232 -526.6232 -5583.2627 -1848.6797 -1252.9202 -13648.188 -526.6232 0 Loop time of 1.12242 on 1 procs for 150 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 = -526.623192567 -526.623196031 -526.623196031 Force two-norm initial, final = 20.1196 11.4495 Force max component initial, final = 19.2916 10.7979 Final line search alpha, max atom move = 1.1305e-07 1.2207e-06 Iterations, force evaluations = 150 3147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88323 | 0.88323 | 0.88323 | 0.0 | 78.69 Neigh | 0.088801 | 0.088801 | 0.088801 | 0.0 | 7.91 Comm | 0.03996 | 0.03996 | 0.03996 | 0.0 | 3.56 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.0013902 | 0.0013902 | 0.0013902 | 0.0 | 0.12 Other | | 0.109 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 246 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 : 463967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463967 -522.51151 -522.51151 -8408840.8 -19970706 -36121.448 -5219694.5 -522.51151 0 464000 -524.21499 -524.21499 -1573199 -1565403.4 -396680.38 -2757513.2 -524.21499 0 464100 -524.22713 -524.22713 -50244.075 -16086.371 -20224.934 -114420.92 -524.22713 0 464200 -524.22714 -524.22714 -2447.4702 1985.953 -1690.9546 -7637.4091 -524.22714 0 464300 -524.22715 -524.22715 503.10031 1677.8542 -147.10652 -21.446803 -524.22715 0 464386 -524.22716 -524.22716 -7624.8153 -7784.2768 -1871.9413 -13218.228 -524.22716 0 Loop time of 2.72968 on 1 procs for 419 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 = -522.511512196 -524.227161417 -524.227161417 Force two-norm initial, final = 16544.2 12.402 Force max component initial, final = 15800 10.4551 Final line search alpha, max atom move = 1.16757e-07 1.2207e-06 Iterations, force evaluations = 419 8207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1647 | 2.1647 | 2.1647 | 0.0 | 79.30 Neigh | 0.17384 | 0.17384 | 0.17384 | 0.0 | 6.37 Comm | 0.10683 | 0.10683 | 0.10683 | 0.0 | 3.91 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.0034568 | 0.0034568 | 0.0034568 | 0.0 | 0.13 Other | | 0.2808 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 495 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 : 464386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464386 -526.6114 -526.6114 -4082.0565 858.99986 -1986.8894 -11118.28 -526.6114 0 464400 -526.6114 -526.6114 -3804.9033 979.70372 -1889.4201 -10504.994 -526.6114 0 464478 -526.61142 -526.61142 -5245.1944 -1345.4015 -703.3266 -13686.855 -526.61142 0 Loop time of 0.667323 on 1 procs for 92 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.611401495 -526.61141823 -526.61141823 Force two-norm initial, final = 9.26609 11.2222 Force max component initial, final = 8.79444 10.8262 Final line search alpha, max atom move = 1.12754e-07 1.2207e-06 Iterations, force evaluations = 92 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52769 | 0.52769 | 0.52769 | 0.0 | 79.08 Neigh | 0.047818 | 0.047818 | 0.047818 | 0.0 | 7.17 Comm | 0.02391 | 0.02391 | 0.02391 | 0.0 | 3.58 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.13 Other | | 0.06704 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 126 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 : 464478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464478 -526.64661 -526.64661 -5457.6364 -1395.2843 -877.58368 -14100.041 -526.64661 0 464500 -526.64662 -526.64662 -4609.2242 -1469.2293 -144.90268 -12213.541 -526.64662 0 464600 -526.64662 -526.64662 -9936.2591 -3431.4152 -2374.6544 -24002.708 -526.64662 0 464700 -526.64662 -526.64662 -1809.3318 173.28328 413.29845 -6014.5771 -526.64662 0 Loop time of 1.57491 on 1 procs for 222 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.646613913 -526.646622675 -526.646622675 Force two-norm initial, final = 11.533 8.596 Force max component initial, final = 11.153 4.75751 Final line search alpha, max atom move = 2.56583e-07 1.2207e-06 Iterations, force evaluations = 222 4654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2516 | 1.2516 | 1.2516 | 0.0 | 79.47 Neigh | 0.108 | 0.108 | 0.108 | 0.0 | 6.86 Comm | 0.056183 | 0.056183 | 0.056183 | 0.0 | 3.57 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.00 Modify | 0.0020952 | 0.0020952 | 0.0020952 | 0.0 | 0.13 Other | | 0.157 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 306 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 : 464700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464700 -526.71159 -526.71159 -2231.2304 -101.62655 164.68573 -6756.7504 -526.71159 0 464800 -526.71159 -526.71159 2092.8803 1812.6521 1649.8857 2816.1029 -526.71159 0 464899 -526.71159 -526.71159 -5392.2135 -1512.1088 -920.63324 -13743.899 -526.71159 0 Loop time of 1.44589 on 1 procs for 199 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.711588846 -526.711594007 -526.711594007 Force two-norm initial, final = 8.89594 11.2751 Force max component initial, final = 5.34456 10.8714 Final line search alpha, max atom move = 1.12286e-07 1.2207e-06 Iterations, force evaluations = 199 4084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1239 | 1.1239 | 1.1239 | 0.0 | 77.73 Neigh | 0.1232 | 0.1232 | 0.1232 | 0.0 | 8.52 Comm | 0.05315 | 0.05315 | 0.05315 | 0.0 | 3.68 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.001833 | 0.001833 | 0.001833 | 0.0 | 0.13 Other | | 0.1438 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 338 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 : 464899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464899 -526.30759 -526.30759 -15969808 -6706582.4 -31349118 -9853724.4 -526.30759 0 464900 -526.88051 -526.88051 6143604.6 1941746 -13552145 30041213 -526.88051 0 465000 -527.85231 -527.85231 -7367.5434 -2493.1467 -6472.1187 -13137.365 -527.85231 0 465100 -527.85231 -527.85231 -2302.7809 -555.30341 -2813.2667 -3539.7726 -527.85231 0 465200 -527.85231 -527.85231 1954.6213 901.28292 903.04178 4059.5393 -527.85231 0 465300 -527.85231 -527.85231 -704.67404 -297.13689 -71.550275 -1745.3349 -527.85231 0 465400 -527.85231 -527.85231 -1266.7098 -505.84195 -485.78243 -2808.5052 -527.85231 0 465401 -527.85231 -527.85231 -1116.7762 -439.57758 -424.80938 -2485.9417 -527.85231 0 Loop time of 3.40912 on 1 procs for 502 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.307585169 -527.852313465 -527.852313465 Force two-norm initial, final = 27000 2.33215 Force max component initial, final = 24797.1 1.96591 Final line search alpha, max atom move = 2.74809e-07 5.40251e-07 Iterations, force evaluations = 502 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6789 | 2.6789 | 2.6789 | 0.0 | 78.58 Neigh | 0.24993 | 0.24993 | 0.24993 | 0.0 | 7.33 Comm | 0.1216 | 0.1216 | 0.1216 | 0.0 | 3.57 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.00 Modify | 0.004344 | 0.004344 | 0.004344 | 0.0 | 0.13 Other | | 0.3542 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 693 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 : 465401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465401 -526.92259 -526.92259 193.22502 424.49132 2529.8998 -2374.7161 -526.92259 0 465500 -526.9226 -526.9226 -5025.5825 -2930.2654 1804.6836 -13951.166 -526.9226 0 465600 -526.92261 -526.92261 10040.112 1959.6285 8793.0389 19367.669 -526.92261 0 465692 -526.92368 -526.92368 -5111.7029 -2117.7812 -1418.9398 -11798.388 -526.92368 0 Loop time of 2.04006 on 1 procs for 291 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -526.922592254 -526.923676256 -526.923676256 Force two-norm initial, final = 2.97607 9.69138 Force max component initial, final = 2.00075 9.33764 Final line search alpha, max atom move = 8.83512e-09 8.24991e-08 Iterations, force evaluations = 291 5637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6386 | 1.6386 | 1.6386 | 0.0 | 80.32 Neigh | 0.1282 | 0.1282 | 0.1282 | 0.0 | 6.28 Comm | 0.068472 | 0.068472 | 0.068472 | 0.0 | 3.36 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.0025043 | 0.0025043 | 0.0025043 | 0.0 | 0.12 Other | | 0.2022 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 334 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 : 465692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465692 -527.05625 -527.05625 -5305.4453 -1802.6268 -1521.9201 -12591.789 -527.05625 0 465700 -527.05625 -527.05625 44064.258 8031.4293 27607.532 96553.813 -527.05625 0 465800 -527.05625 -527.05625 82.185421 814.84061 100.72118 -669.00553 -527.05625 0 465900 -527.05626 -527.05626 -289.42506 918.26386 -320.81473 -1465.7243 -527.05626 0 466000 -527.05637 -527.05637 -23857.954 -5850.9709 -12328.205 -53394.686 -527.05637 0 466005 -527.05637 -527.05637 -23808.247 -5829.1247 -12310.9 -53284.717 -527.05637 0 Loop time of 2.13983 on 1 procs for 313 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.056246578 -527.056370593 -527.056370593 Force two-norm initial, final = 10.2554 44.5743 Force max component initial, final = 9.96388 42.1663 Final line search alpha, max atom move = 5.78995e-08 2.44141e-06 Iterations, force evaluations = 313 6249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7171 | 1.7171 | 1.7171 | 0.0 | 80.24 Neigh | 0.12755 | 0.12755 | 0.12755 | 0.0 | 5.96 Comm | 0.075439 | 0.075439 | 0.075439 | 0.0 | 3.53 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.0028889 | 0.0028889 | 0.0028889 | 0.0 | 0.14 Other | | 0.2168 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 349 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 : 466005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466005 -526.92035 -526.92035 378684.78 259040.53 -10662.048 887675.86 -526.92035 0 466059 -528.24324 -528.24324 -113031.44 -103561.24 1652.5594 -237185.62 -528.24324 0 Loop time of 0.273787 on 1 procs for 54 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.920354018 -528.243242885 -528.243242885 Force two-norm initial, final = 772.317 233.51 Force max component initial, final = 702.439 187.675 Final line search alpha, max atom move = 2.60174e-08 4.88281e-06 Iterations, force evaluations = 54 851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21657 | 0.21657 | 0.21657 | 0.0 | 79.10 Neigh | 0.020842 | 0.020842 | 0.020842 | 0.0 | 7.61 Comm | 0.0097511 | 0.0097511 | 0.0097511 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.13 Other | | 0.02626 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 60 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 : 466059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466059 -527.3339 -527.3339 -238633.03 -185309.65 1312.6963 -531902.15 -527.3339 0 466100 -527.33406 -527.33406 502.14106 -1380.2242 3978.9507 -1092.3033 -527.33406 0 466200 -527.33407 -527.33407 -562.00069 1135.8535 550.29638 -3372.152 -527.33407 0 466300 -527.3341 -527.3341 -10986.804 -3541.7365 -3016.0443 -26402.633 -527.3341 0 466400 -527.3341 -527.3341 -5110.0443 -1672.3371 -246.71259 -13411.083 -527.3341 0 466485 -527.33412 -527.33412 -5411.8168 -3079.8352 927.1792 -14082.794 -527.33412 0 Loop time of 2.83028 on 1 procs for 426 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 = -527.333899075 -527.334117549 -527.334117549 Force two-norm initial, final = 453.19 11.4961 Force max component initial, final = 420.902 11.1442 Final line search alpha, max atom move = 1.09532e-07 1.22064e-06 Iterations, force evaluations = 426 8432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2479 | 2.2479 | 2.2479 | 0.0 | 79.42 Neigh | 0.19318 | 0.19318 | 0.19318 | 0.0 | 6.83 Comm | 0.10845 | 0.10845 | 0.10845 | 0.0 | 3.83 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Modify | 0.0036955 | 0.0036955 | 0.0036955 | 0.0 | 0.13 Other | | 0.277 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 552 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 : 466485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466485 -527.46402 -527.46402 -6000.2237 -3084.1677 798.56396 -15715.067 -527.46402 0 466500 -527.46402 -527.46402 -3802.395 89.739328 -697.07473 -10799.85 -527.46402 0 466600 -527.46403 -527.46403 3188.3849 -788.55376 5760.8894 4592.8191 -527.46403 0 466700 -527.46404 -527.46404 -6421.9943 -2307.8445 -354.42443 -16603.714 -527.46404 0 466800 -527.46406 -527.46406 2989.0129 -4624.0953 9492.575 4098.5589 -527.46406 0 466900 -527.46432 -527.46432 -4853.6911 -767.71756 -974.59068 -12818.765 -527.46432 0 466984 -527.46432 -527.46432 -5251.8487 -2257.9897 227.7391 -13725.295 -527.46432 0 Loop time of 3.51896 on 1 procs for 499 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.46402062 -527.464321765 -527.464321765 Force two-norm initial, final = 12.7673 11.0886 Force max component initial, final = 12.4358 10.8623 Final line search alpha, max atom move = 1.12379e-07 1.2207e-06 Iterations, force evaluations = 499 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7789 | 2.7789 | 2.7789 | 0.0 | 78.97 Neigh | 0.23947 | 0.23947 | 0.23947 | 0.0 | 6.81 Comm | 0.13179 | 0.13179 | 0.13179 | 0.0 | 3.75 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.0044577 | 0.0044577 | 0.0044577 | 0.0 | 0.13 Other | | 0.3643 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 671 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 : 466984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466984 -527.58057 -527.58057 -5866.2333 -2276.248 143.59096 -15466.043 -527.58057 0 467000 -527.58057 -527.58057 -2383.2906 290.7894 294.19886 -7734.8602 -527.58057 0 467100 -527.5813 -527.5813 -178.28285 -8879.0491 10769.984 -2425.7839 -527.5813 0 467200 -527.58165 -527.58165 3468.9678 5954.1745 -1472.5796 5925.3085 -527.58165 0 467300 -527.58167 -527.58167 -2149.1151 1069.5257 -1233.888 -6282.983 -527.58167 0 467400 -527.58168 -527.58168 -4315.9236 -79.461922 -1780.2253 -11088.084 -527.58168 0 467447 -527.58168 -527.58168 -4023.1762 -1599.1147 5.7214712 -10476.135 -527.58168 0 Loop time of 3.14058 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 = -527.580572424 -527.581676612 -527.581676612 Force two-norm initial, final = 12.472 9.85859 Force max component initial, final = 12.2396 8.29314 Final line search alpha, max atom move = 1.47194e-07 1.2207e-06 Iterations, force evaluations = 463 9414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4869 | 2.4869 | 2.4869 | 0.0 | 79.19 Neigh | 0.23245 | 0.23245 | 0.23245 | 0.0 | 7.40 Comm | 0.11202 | 0.11202 | 0.11202 | 0.0 | 3.57 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.0041049 | 0.0041049 | 0.0041049 | 0.0 | 0.13 Other | | 0.305 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 668 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 : 467447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467447 -515.57573 -515.57573 20339890 14786642 85485.039 46147541 -515.57573 0 467500 -529.49471 -529.49471 -86254.793 33346.628 -120760.17 -171350.83 -529.49471 0 467556 -529.49562 -529.49562 -6497.4808 -3543.3241 -1190.1274 -14758.991 -529.49562 0 Loop time of 0.628675 on 1 procs for 109 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.575734751 -529.495620128 -529.495620128 Force two-norm initial, final = 42708.9 15.8618 Force max component initial, final = 36527.7 11.6821 Final line search alpha, max atom move = 1.04492e-07 1.22069e-06 Iterations, force evaluations = 109 1883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48966 | 0.48966 | 0.48966 | 0.0 | 77.89 Neigh | 0.056461 | 0.056461 | 0.056461 | 0.0 | 8.98 Comm | 0.022507 | 0.022507 | 0.022507 | 0.0 | 3.58 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.13 Other | | 0.0592 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 167 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 : 467556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467556 -527.76653 -527.76653 -19395.494 -12564.131 -768.28388 -44854.066 -527.76653 0 467600 -527.76653 -527.76653 -7775.2384 -9099.4921 4970.4601 -19196.683 -527.76653 0 467700 -527.76654 -527.76654 -18345.237 -7614.4078 -4969.8764 -42451.426 -527.76654 0 467800 -527.76657 -527.76657 -4401.6182 -584.73534 -1047.4895 -11572.63 -527.76657 0 467900 -527.76661 -527.76661 2433.5297 3571.437 138.86401 3590.2882 -527.76661 0 468000 -527.76661 -527.76661 -1773.2146 -8074.2955 8682.9685 -5928.3169 -527.76661 0 468058 -527.76662 -527.76662 -4656.3248 -1184.2422 -659.61303 -12125.119 -527.76662 0 Loop time of 3.40438 on 1 procs for 502 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.766525053 -527.766618121 -527.766618121 Force two-norm initial, final = 37.2267 9.91665 Force max component initial, final = 35.5048 9.59793 Final line search alpha, max atom move = 1.26834e-07 1.21734e-06 Iterations, force evaluations = 502 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6894 | 2.6894 | 2.6894 | 0.0 | 79.00 Neigh | 0.26101 | 0.26101 | 0.26101 | 0.0 | 7.67 Comm | 0.12088 | 0.12088 | 0.12088 | 0.0 | 3.55 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.00 Modify | 0.0042839 | 0.0042839 | 0.0042839 | 0.0 | 0.13 Other | | 0.3287 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 710 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 : 468058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468058 -527.83124 -527.83124 -5239.0344 -1561.494 -746.62778 -13408.981 -527.83124 0 468100 -527.83124 -527.83124 2188.881 1536.2807 2010.7759 3019.5863 -527.83124 0 468188 -527.83134 -527.83134 -21311.082 -16172.292 1319.8727 -49080.826 -527.83134 0 Loop time of 0.93343 on 1 procs for 130 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 = -527.831238441 -527.831342295 -527.831342295 Force two-norm initial, final = 10.9828 41.3015 Force max component initial, final = 10.6141 38.8514 Final line search alpha, max atom move = 1.73749e-09 6.75041e-08 Iterations, force evaluations = 130 2589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73567 | 0.73567 | 0.73567 | 0.0 | 78.81 Neigh | 0.068946 | 0.068946 | 0.068946 | 0.0 | 7.39 Comm | 0.033608 | 0.033608 | 0.033608 | 0.0 | 3.60 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.0012403 | 0.0012403 | 0.0012403 | 0.0 | 0.13 Other | | 0.09395 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 180 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 : 468188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468188 -527.87588 -527.87588 -21823.541 -16631.575 1226.1284 -50065.177 -527.87588 0 468200 -527.87589 -527.87589 -8862.0505 2135.8342 -7598.2322 -21123.753 -527.87589 0 468300 -527.87591 -527.87591 -4363.0765 -1085.403 -733.72148 -11270.105 -527.87591 0 468400 -527.87599 -527.87599 -4495.6115 -267.99343 -1697.6288 -11521.212 -527.87599 0 468500 -527.876 -527.876 -3506.8527 -4586.4196 3496.9007 -9431.0392 -527.876 0 468600 -527.87603 -527.87603 -4109.4142 -4399.1202 2821.5331 -10750.655 -527.87603 0 468675 -527.87615 -527.87615 -8203.5393 -8891.4048 4110.286 -19829.499 -527.87615 0 Loop time of 3.64694 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 = max force evaluations Energy initial, next-to-last, final = -527.87588322 -527.876150894 -527.876150902 Force two-norm initial, final = 42.1558 17.8138 Force max component initial, final = 39.6303 15.6969 Final line search alpha, max atom move = 2.56427e-07 4.02512e-06 Iterations, force evaluations = 487 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8644 | 2.8644 | 2.8644 | 0.0 | 78.54 Neigh | 0.28117 | 0.28117 | 0.28117 | 0.0 | 7.71 Comm | 0.13136 | 0.13136 | 0.13136 | 0.0 | 3.60 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.0046642 | 0.0046642 | 0.0046642 | 0.0 | 0.13 Other | | 0.3652 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 753 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 : 468675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468675 -527.90129 -527.90129 -8578.6135 -9333.3061 4064.7863 -20467.321 -527.90129 0 468700 -527.9013 -527.9013 -9598.4591 -7589.2238 1468.755 -22674.909 -527.9013 0 468745 -527.9013 -527.9013 -4525.5379 -1421.8435 -787.94214 -11366.828 -527.9013 0 Loop time of 0.507776 on 1 procs for 70 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.901293015 -527.901304457 -527.901304457 Force two-norm initial, final = 18.408 9.53868 Force max component initial, final = 16.2016 8.99781 Final line search alpha, max atom move = 1.35667e-07 1.2207e-06 Iterations, force evaluations = 70 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39972 | 0.39972 | 0.39972 | 0.0 | 78.72 Neigh | 0.038265 | 0.038265 | 0.038265 | 0.0 | 7.54 Comm | 0.018312 | 0.018312 | 0.018312 | 0.0 | 3.61 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.14 Other | | 0.05074 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 104 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 : 468745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468745 -527.90803 -527.90803 -4720.1482 -1768.1056 -749.70466 -11642.634 -527.90803 0 468800 -527.90805 -527.90805 -4895.848 -3821.2272 1205.1461 -12071.463 -527.90805 0 468900 -527.90808 -527.90808 -5744.2403 -5851.1359 2598.6924 -13980.277 -527.90808 0 469000 -527.9081 -527.9081 -4020.6267 -558.50023 -1439.2521 -10064.128 -527.9081 0 469100 -527.90832 -527.90832 -3806.1642 -130.79217 -1744.0614 -9543.6391 -527.90832 0 469200 -527.90832 -527.90832 -2848.599 287.55916 -1407.8406 -7425.5156 -527.90832 0 469231 -527.90832 -527.90832 -399.40827 -19.79046 859.63173 -2038.0661 -527.90832 0 Loop time of 3.76231 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 = max force evaluations Energy initial, next-to-last, final = -527.908028279 -527.908320635 -527.908320665 Force two-norm initial, final = 9.79221 4.10203 Force max component initial, final = 9.21613 1.61333 Final line search alpha, max atom move = 6.56032e-08 1.0584e-07 Iterations, force evaluations = 486 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9406 | 2.9406 | 2.9406 | 0.0 | 78.16 Neigh | 0.30249 | 0.30249 | 0.30249 | 0.0 | 8.04 Comm | 0.1357 | 0.1357 | 0.1357 | 0.0 | 3.61 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.00 Modify | 0.0048447 | 0.0048447 | 0.0048447 | 0.0 | 0.13 Other | | 0.3786 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 802 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469231 -527.89908 -527.89908 -401.38454 -218.20097 983.20843 -1969.1611 -527.89908 0 469300 -527.90217 -527.90217 -8192.3911 -6472.6819 663.98673 -18768.478 -527.90217 0 469400 -527.90218 -527.90218 -12448.011 -622.41825 -8711.1921 -28010.424 -527.90218 0 469500 -527.90219 -527.90219 -5078.4908 -1952.0967 -1473.5568 -11809.819 -527.90219 0 469600 -527.90221 -527.90221 -4805.4993 -1723.0904 -1490.988 -11202.42 -527.90221 0 469700 -527.90224 -527.90224 -3546.6234 -1397.4116 -821.30108 -8421.1574 -527.90224 0 469717 -527.90224 -527.90224 -4690.6235 -1790.8994 -1331.8444 -10949.127 -527.90224 0 Loop time of 3.67806 on 1 procs for 486 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.899084693 -527.90223673 -527.90223673 Force two-norm initial, final = 4.09257 9.62896 Force max component initial, final = 1.55877 8.66879 Final line search alpha, max atom move = 1.40814e-07 1.22069e-06 Iterations, force evaluations = 486 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8697 | 2.8697 | 2.8697 | 0.0 | 78.02 Neigh | 0.30236 | 0.30236 | 0.30236 | 0.0 | 8.22 Comm | 0.13323 | 0.13323 | 0.13323 | 0.0 | 3.62 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.0046737 | 0.0046737 | 0.0046737 | 0.0 | 0.13 Other | | 0.368 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 803 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 : 469717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469717 -527.88156 -527.88156 -4495.7894 -1785.3182 -1134.5236 -10567.526 -527.88156 0 469800 -527.88157 -527.88157 -4788.5289 -1811.9114 -1339.0172 -11214.658 -527.88157 0 469900 -527.88158 -527.88158 -8434.7025 -3432.9796 -2591.5967 -19279.531 -527.88158 0 470000 -527.88158 -527.88158 -24338.459 -10505.42 -8051.8658 -54458.091 -527.88158 0 470100 -527.88159 -527.88159 -4409.192 -1643.4281 -1210.3288 -10373.819 -527.88159 0 470177 -527.8816 -527.8816 -6071.0672 -2383.5907 -1780.0968 -14049.514 -527.8816 0 Loop time of 3.65006 on 1 procs for 460 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.881564899 -527.881596422 -527.881596751 Force two-norm initial, final = 9.31952 12.1463 Force max component initial, final = 8.36545 11.1219 Final line search alpha, max atom move = 3.52341e-08 3.91869e-07 Iterations, force evaluations = 460 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.816 | 2.816 | 2.816 | 0.0 | 77.15 Neigh | 0.32604 | 0.32604 | 0.32604 | 0.0 | 8.93 Comm | 0.15112 | 0.15112 | 0.15112 | 0.0 | 4.14 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.0046597 | 0.0046597 | 0.0046597 | 0.0 | 0.13 Other | | 0.3522 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 888 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470177 -527.85606 -527.85606 -5687.3465 -2130.6828 -1528.8245 -13402.532 -527.85606 0 470200 -527.85606 -527.85606 -20908.394 -8871.3518 -6780.7287 -47073.1 -527.85606 0 470300 -527.85606 -527.85606 -4248.108 -1475.3481 -1049.5237 -10219.452 -527.85606 0 470400 -527.85607 -527.85607 -3418.3951 -1107.0443 -764.42908 -8383.712 -527.85607 0 470479 -527.85607 -527.85607 -5063.9056 -1838.1453 -1330.1524 -12023.419 -527.85607 0 Loop time of 2.43754 on 1 procs for 302 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.856059837 -527.8560677 -527.8560677 Force two-norm initial, final = 11.6003 10.0754 Force max component initial, final = 10.6097 9.51797 Final line search alpha, max atom move = 1.28243e-07 1.22062e-06 Iterations, force evaluations = 302 6491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.88 | 1.88 | 1.88 | 0.0 | 77.13 Neigh | 0.22348 | 0.22348 | 0.22348 | 0.0 | 9.17 Comm | 0.088725 | 0.088725 | 0.088725 | 0.0 | 3.64 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.0030327 | 0.0030327 | 0.0030327 | 0.0 | 0.12 Other | | 0.2422 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 590 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 : 470479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470479 -527.83247 -527.83247 -4563.7076 -1426.1856 -1060.8858 -11204.051 -527.83247 0 470492 -527.83247 -527.83247 -5018.8528 -1703.7637 -1139.8455 -12212.949 -527.83247 0 Loop time of 0.103945 on 1 procs for 13 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.832473451 -527.832473835 -527.832473835 Force two-norm initial, final = 9.36277 10.1298 Force max component initial, final = 8.86934 9.668 Final line search alpha, max atom move = 1.26262e-07 1.2207e-06 Iterations, force evaluations = 13 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080764 | 0.080764 | 0.080764 | 0.0 | 77.70 Neigh | 0.0088315 | 0.0088315 | 0.0088315 | 0.0 | 8.50 Comm | 0.0037622 | 0.0037622 | 0.0037622 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.12 Other | | 0.01046 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 24 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 : 470492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470492 -527.81399 -527.81399 -4565.7438 -1423.215 -904.83866 -11369.178 -527.81399 0 470500 -527.814 -527.814 -19167.168 -7388.5037 -6426.5754 -43686.423 -527.814 0 470600 -527.814 -527.814 -3626.1781 -984.75737 -605.21991 -9288.5569 -527.814 0 470700 -527.814 -527.814 -3438.1548 -901.03418 -541.13688 -8872.2935 -527.814 0 470798 -527.81401 -527.81401 -3600.7874 -973.5528 -597.11451 -9231.695 -527.81401 0 Loop time of 2.40636 on 1 procs for 306 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.813992601 -527.814006031 -527.814006031 Force two-norm initial, final = 9.41851 8.87174 Force max component initial, final = 9.00005 7.30799 Final line search alpha, max atom move = 1.67036e-07 1.2207e-06 Iterations, force evaluations = 306 6491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8511 | 1.8511 | 1.8511 | 0.0 | 76.92 Neigh | 0.22248 | 0.22248 | 0.22248 | 0.0 | 9.25 Comm | 0.088996 | 0.088996 | 0.088996 | 0.0 | 3.70 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Modify | 0.0030267 | 0.0030267 | 0.0030267 | 0.0 | 0.13 Other | | 0.2407 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 586 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 : 470798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470798 -526.69046 -526.69046 13737826 29059818 3575786.9 8577872.8 -526.69046 0 470800 -528.36544 -528.36544 -5151203.8 -4024211.6 2248353.3 -13677753 -528.36544 0 470900 -529.71734 -529.71734 167298.37 244249.94 -10149.224 267794.39 -529.71734 0 471000 -529.7195 -529.7195 -581.71087 -13333.265 2815.6626 8772.4695 -529.7195 0 471031 -529.71952 -529.71952 -16703.853 -493.21842 -6417.1794 -43201.16 -529.71952 0 Loop time of 1.60962 on 1 procs for 233 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.690459216 -529.719516556 -529.719516556 Force two-norm initial, final = 24545.9 37.4187 Force max component initial, final = 23004.3 34.2393 Final line search alpha, max atom move = 7.1304e-08 2.4414e-06 Iterations, force evaluations = 233 4034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2922 | 1.2922 | 1.2922 | 0.0 | 80.28 Neigh | 0.099002 | 0.099002 | 0.099002 | 0.0 | 6.15 Comm | 0.052547 | 0.052547 | 0.052547 | 0.0 | 3.26 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.0019681 | 0.0019681 | 0.0019681 | 0.0 | 0.12 Other | | 0.1638 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 256 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 : 471031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471031 -527.7869 -527.7869 -98273.784 -181761.13 -18514.544 -94545.676 -527.7869 0 471100 -527.79359 -527.79359 -28922.89 -25057.779 -29647.874 -32063.018 -527.79359 0 471200 -527.79431 -527.79431 -7088.0942 -3212.7711 -4935.5617 -13115.95 -527.79431 0 471300 -527.79432 -527.79432 -6733.9577 -4005.3334 -3440.2038 -12756.336 -527.79432 0 471400 -527.79432 -527.79432 -6580.6928 -3769.9351 -3204.5348 -12767.609 -527.79432 0 471500 -527.79433 -527.79433 -6087.7626 -3283.5644 -2744.7005 -12235.023 -527.79433 0 Loop time of 3.21748 on 1 procs for 469 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.7869017 -527.794326457 -527.794326457 Force two-norm initial, final = 165.095 11.0895 Force max component initial, final = 144.018 9.69226 Final line search alpha, max atom move = 1.25945e-07 1.22069e-06 Iterations, force evaluations = 469 8946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.519 | 2.519 | 2.519 | 0.0 | 78.29 Neigh | 0.2498 | 0.2498 | 0.2498 | 0.0 | 7.76 Comm | 0.14529 | 0.14529 | 0.14529 | 0.0 | 4.52 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.0035226 | 0.0035226 | 0.0035226 | 0.0 | 0.11 Other | | 0.2998 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 671 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 : 471500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471500 -527.78114 -527.78114 -6228.2251 -4191.9755 -2696.5631 -11796.137 -527.78114 0 471600 -527.78114 -527.78114 -18606.646 -9224.8595 -7425.0871 -39169.992 -527.78114 0 471700 -527.78115 -527.78115 -10624.641 -5672.731 -4679.1312 -21522.06 -527.78115 0 471800 -527.78115 -527.78115 -9745.6723 -5280.6707 -4375.9172 -19580.429 -527.78115 0 471900 -527.78115 -527.78115 -6514.1267 -3842.1987 -3263.6386 -12436.543 -527.78115 0 471981 -527.78115 -527.78115 -1408.6094 -1570.1835 -1507.1451 -1148.4995 -527.78115 0 Loop time of 3.29959 on 1 procs for 481 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.781135508 -527.781154464 -527.781154505 Force two-norm initial, final = 10.9771 4.85597 Force max component initial, final = 9.34489 2.54159 Final line search alpha, max atom move = 6.19731e-08 1.57511e-07 Iterations, force evaluations = 481 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5969 | 2.5969 | 2.5969 | 0.0 | 78.70 Neigh | 0.2634 | 0.2634 | 0.2634 | 0.0 | 7.98 Comm | 0.118 | 0.118 | 0.118 | 0.0 | 3.58 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.0041564 | 0.0041564 | 0.0041564 | 0.0 | 0.13 Other | | 0.3171 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 773 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 : 471981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471981 -527.77918 -527.77918 -1167.2098 -1507.5478 -1447.9586 -546.12307 -527.77918 0 472000 -527.77918 -527.77918 -6445.8694 -3845.7219 -3271.5005 -12220.386 -527.77918 0 472100 -527.77918 -527.77918 -6634.2496 -3926.7304 -3336.8766 -12639.142 -527.77918 0 472200 -527.77918 -527.77918 -10243.369 -5531.2343 -4577.0404 -20621.832 -527.77918 0 472300 -527.77919 -527.77919 -6618.4366 -3917.7315 -3329.4506 -12608.128 -527.77919 0 472400 -527.77919 -527.77919 -6615.379 -3915.3526 -3327.3106 -12603.474 -527.77919 0 472413 -527.77919 -527.77919 -6617.8662 -3916.3445 -3328.0178 -12609.236 -527.77919 0 Loop time of 2.75813 on 1 procs for 432 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.779175816 -527.779189316 -527.779189316 Force two-norm initial, final = 4.7548 11.5316 Force max component initial, final = 2.54159 9.98895 Final line search alpha, max atom move = 1.22205e-07 1.2207e-06 Iterations, force evaluations = 432 8703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1579 | 2.1579 | 2.1579 | 0.0 | 78.24 Neigh | 0.22997 | 0.22997 | 0.22997 | 0.0 | 8.34 Comm | 0.10062 | 0.10062 | 0.10062 | 0.0 | 3.65 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.0035782 | 0.0035782 | 0.0035782 | 0.0 | 0.13 Other | | 0.266 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 688 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 : 472413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472413 -523.0666 -523.0666 -1329094.1 8305094.1 -2980017.1 -9312359.2 -523.0666 0 472500 -526.68069 -526.68069 -745216.75 -4309037.8 967307.86 1106079.7 -526.68069 0 472541 -526.82757 -526.82757 -960231.11 -619.19944 -591275.33 -2288798.8 -526.82757 0 Loop time of 0.646893 on 1 procs for 128 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 = -523.066603663 -526.827568529 -526.827568529 Force two-norm initial, final = 16899.9 1964.7 Force max component initial, final = 7769.45 1813.37 Final line search alpha, max atom move = 1.07707e-08 1.95313e-05 Iterations, force evaluations = 128 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50816 | 0.50816 | 0.50816 | 0.0 | 78.55 Neigh | 0.052738 | 0.052738 | 0.052738 | 0.0 | 8.15 Comm | 0.023413 | 0.023413 | 0.023413 | 0.0 | 3.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.13 Other | | 0.06172 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 159 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 : 472541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472541 -527.7916 -527.7916 -743169.77 -195513.99 -392139.65 -1641855.7 -527.7916 0 472600 -527.79255 -527.79255 -5139.7009 -6234.9862 -27.586693 -9156.5297 -527.79255 0 472700 -527.79255 -527.79255 -4713.3622 -6036.1385 109.57432 -8213.5224 -527.79255 0 472705 -527.79255 -527.79255 -4713.2213 -6036.0725 109.61939 -8213.2107 -527.79255 0 Loop time of 1.01891 on 1 procs for 164 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.791602525 -527.792550924 -527.792550924 Force two-norm initial, final = 1370.54 8.9928 Force max component initial, final = 1300.8 6.50713 Final line search alpha, max atom move = 1.87594e-07 1.22069e-06 Iterations, force evaluations = 164 3113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77776 | 0.77776 | 0.77776 | 0.0 | 76.33 Neigh | 0.10699 | 0.10699 | 0.10699 | 0.0 | 10.50 Comm | 0.037706 | 0.037706 | 0.037706 | 0.0 | 3.70 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.0012271 | 0.0012271 | 0.0012271 | 0.0 | 0.12 Other | | 0.0952 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 320 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 : 472705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472705 -527.8055 -527.8055 -4569.026 -5921.7776 94.092429 -7879.3927 -527.8055 0 472800 -527.80552 -527.80552 151968.9 13727.287 103603.21 338576.21 -527.80552 0 472900 -527.80578 -527.80578 -6524.1308 -3450.293 -3811.3316 -12310.768 -527.80578 0 473000 -527.80612 -527.80612 -7415.174 -7582.5186 -318.19263 -14344.811 -527.80612 0 473100 -527.80614 -527.80614 -2010.9909 -1797.005 -1668.3316 -2567.636 -527.80614 0 473200 -527.80618 -527.80618 -9976.3567 -5325.1804 -4391.4932 -20212.396 -527.80618 0 473212 -527.80618 -527.80618 -16195.636 -8091.9931 -6529.5665 -33965.348 -527.80618 0 Loop time of 3.16206 on 1 procs for 507 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.805497267 -527.806184472 -527.806184522 Force two-norm initial, final = 8.76524 28.6701 Force max component initial, final = 6.24264 26.9057 Final line search alpha, max atom move = 3.85752e-08 1.03789e-06 Iterations, force evaluations = 507 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5278 | 2.5278 | 2.5278 | 0.0 | 79.94 Neigh | 0.20427 | 0.20427 | 0.20427 | 0.0 | 6.46 Comm | 0.11278 | 0.11278 | 0.11278 | 0.0 | 3.57 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.0041668 | 0.0041668 | 0.0041668 | 0.0 | 0.13 Other | | 0.313 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 608 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 : 473212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473212 -527.82392 -527.82392 -14632.771 -7513.2501 -6238.3967 -30146.668 -527.82392 0 473300 -527.82392 -527.82392 -7061.353 -4199.5588 -3571.4731 -13413.027 -527.82392 0 473400 -527.82392 -527.82392 -6934.7655 -4145.5484 -3523.0426 -13135.706 -527.82392 0 473500 -527.82393 -527.82393 -7059.7253 -4199.8005 -3564.8717 -13414.504 -527.82393 0 473502 -527.82393 -527.82393 -7059.7176 -4199.797 -3564.8691 -13414.487 -527.82393 0 Loop time of 1.89516 on 1 procs for 290 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 = -527.823917714 -527.823926454 -527.823926454 Force two-norm initial, final = 25.7033 12.0988 Force max component initial, final = 23.8808 10.6263 Final line search alpha, max atom move = 1.14876e-07 1.2207e-06 Iterations, force evaluations = 290 5948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.483 | 1.483 | 1.483 | 0.0 | 78.25 Neigh | 0.15415 | 0.15415 | 0.15415 | 0.0 | 8.13 Comm | 0.069984 | 0.069984 | 0.069984 | 0.0 | 3.69 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.0025027 | 0.0025027 | 0.0025027 | 0.0 | 0.13 Other | | 0.1855 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 450 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 : 473502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473502 -523.01253 -523.01253 17231955 8044057.3 4491736.8 39160070 -523.01253 0 473600 -525.67129 -525.67129 -1096842 -482671.63 -383891.31 -2423963 -525.67129 0 473700 -525.71101 -525.71101 -268780.29 -220148.09 13097.457 -599290.25 -525.71101 0 473800 -525.71379 -525.71379 -41269.406 -38851.144 2239.5144 -87196.589 -525.71379 0 473900 -525.71569 -525.71569 -17900.442 -9581.141 -8607.834 -35512.352 -525.71569 0 473949 -525.71613 -525.71613 -21428.278 -10935.963 -7602.5322 -45746.339 -525.71613 0 Loop time of 2.53065 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 = -523.012534471 -525.7161281 -525.7161281 Force two-norm initial, final = 33039.3 38.7981 Force max component initial, final = 31020.7 36.2362 Final line search alpha, max atom move = 6.73739e-08 2.44137e-06 Iterations, force evaluations = 447 7682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9347 | 1.9347 | 1.9347 | 0.0 | 76.45 Neigh | 0.25759 | 0.25759 | 0.25759 | 0.0 | 10.18 Comm | 0.094661 | 0.094661 | 0.094661 | 0.0 | 3.74 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.0031197 | 0.0031197 | 0.0031197 | 0.0 | 0.12 Other | | 0.2405 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 770 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 : 473949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473949 -527.87224 -527.87224 -12020.149 -6682.1085 -5296.2856 -24082.052 -527.87224 0 474000 -527.87232 -527.87232 -12062.852 -6292.7014 -5653.6174 -24242.238 -527.87232 0 474100 -527.87233 -527.87233 -6923.8366 -4190.2743 -3703.366 -12877.87 -527.87233 0 474200 -527.87234 -527.87234 -77.349574 -1240.6839 -1246.6614 2255.2965 -527.87234 0 474300 -527.87235 -527.87235 -6349.5308 -3734.4318 -3699.7402 -11614.42 -527.87235 0 474400 -527.87235 -527.87235 -6977.0248 -4264.7607 -3654.8964 -13011.417 -527.87235 0 474460 -527.87236 -527.87236 -6678.0779 -4131.8942 -3550.4864 -12351.853 -527.87236 0 Loop time of 3.91495 on 1 procs for 511 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.872243315 -527.872357072 -527.872357072 Force two-norm initial, final = 20.5372 11.5029 Force max component initial, final = 19.0773 9.78467 Final line search alpha, max atom move = 1.24757e-07 1.2207e-06 Iterations, force evaluations = 511 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0711 | 3.0711 | 3.0711 | 0.0 | 78.44 Neigh | 0.30247 | 0.30247 | 0.30247 | 0.0 | 7.73 Comm | 0.16389 | 0.16389 | 0.16389 | 0.0 | 4.19 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.00 Modify | 0.0045354 | 0.0045354 | 0.0045354 | 0.0 | 0.12 Other | | 0.3729 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 809 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 : 474460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474460 -520.40814 -520.40814 11362445 6320696.8 1647940.1 26118699 -520.40814 0 474500 -524.64154 -524.64154 -192618.93 -125509.79 -21802.614 -430544.4 -524.64154 0 474600 -526.37394 -526.37394 12866.061 167901.79 -121454.34 -7849.2627 -526.37394 0 474700 -527.70466 -527.70466 -32906.987 9216.487 13637.594 -121575.04 -527.70466 0 474772 -527.70502 -527.70502 -36889.068 11303.634 6893.7864 -128864.62 -527.70502 0 Loop time of 2.1077 on 1 procs for 312 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.408136768 -527.705019716 -527.705019716 Force two-norm initial, final = 22420.4 103.761 Force max component initial, final = 20690.3 100.533 Final line search alpha, max atom move = 2.42846e-08 2.44141e-06 Iterations, force evaluations = 312 5714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5785 | 1.5785 | 1.5785 | 0.0 | 74.89 Neigh | 0.18655 | 0.18655 | 0.18655 | 0.0 | 8.85 Comm | 0.090692 | 0.090692 | 0.090692 | 0.0 | 4.30 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.0025892 | 0.0025892 | 0.0025892 | 0.0 | 0.12 Other | | 0.2493 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 481 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 : 474772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474772 -516.15875 -516.15875 19150191 11497672 2736676.2 43216226 -516.15875 0 474800 -526.0589 -526.0589 289285.77 182377.81 96516.063 588963.44 -526.0589 0 474900 -526.06141 -526.06141 -34611.964 28774.521 -9685.25 -122925.16 -526.06141 0 475000 -526.06449 -526.06449 7749.5238 25974.21 26435.496 -29161.134 -526.06449 0 475100 -526.06754 -526.06754 32831.915 29099.655 42768.556 26627.535 -526.06754 0 475200 -526.06947 -526.06947 114277.51 103150.83 29769.761 209911.95 -526.06947 0 475300 -527.26068 -527.26068 547134.23 221162.04 209449.39 1210791.3 -527.26068 0 475336 -527.33496 -527.33496 30879.148 -67542.684 105013.52 55166.606 -527.33496 0 Loop time of 3.26638 on 1 procs for 564 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -516.158749736 -527.334896969 -527.334959631 Force two-norm initial, final = 36247.2 222.1 Force max component initial, final = 33749.8 105.758 Final line search alpha, max atom move = 1.42749e-08 1.50968e-06 Iterations, force evaluations = 564 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6104 | 2.6104 | 2.6104 | 0.0 | 79.92 Neigh | 0.1925 | 0.1925 | 0.1925 | 0.0 | 5.89 Comm | 0.11961 | 0.11961 | 0.11961 | 0.0 | 3.66 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.00 Modify | 0.0043986 | 0.0043986 | 0.0043986 | 0.0 | 0.13 Other | | 0.3394 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 570 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 : 475336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475336 -525.17474 -525.17474 63127.562 -48913.033 109836.96 128458.76 -525.17474 0 475400 -525.17557 -525.17557 362150.36 137906.55 158080.94 790463.59 -525.17557 0 475500 -525.18608 -525.18608 34440.664 15395.442 15728.453 72198.096 -525.18608 0 475600 -525.1863 -525.1863 -2769.9346 823.9823 776.97182 -9910.7578 -525.1863 0 475700 -525.18647 -525.18647 7716.1319 4834.2569 4925.6031 13388.536 -525.18647 0 475800 -525.1882 -525.1882 3985.4486 2845.7926 2703.6635 6406.8896 -525.1882 0 475831 -525.18822 -525.18822 9783.1982 4955.3482 5166.9776 19227.269 -525.18822 0 Loop time of 3.25511 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 = max force evaluations Energy initial, next-to-last, final = -525.174735168 -525.188215042 -525.1882151 Force two-norm initial, final = 143.292 18.5694 Force max component initial, final = 101.494 15.2351 Final line search alpha, max atom move = 3.15254e-08 4.80294e-07 Iterations, force evaluations = 495 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5846 | 2.5846 | 2.5846 | 0.0 | 79.40 Neigh | 0.21211 | 0.21211 | 0.21211 | 0.0 | 6.52 Comm | 0.11914 | 0.11914 | 0.11914 | 0.0 | 3.66 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.0043921 | 0.0043921 | 0.0043921 | 0.0 | 0.13 Other | | 0.3348 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 626 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 : 475831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475831 -518.81573 -518.81573 14937205 7266070 3875295.7 33670249 -518.81573 0 475900 -526.03816 -526.03816 36963.985 18692.913 12821.612 79377.43 -526.03816 0 476000 -526.03817 -526.03817 -558.7295 -3497.5229 5378.0852 -3556.7508 -526.03817 0 476100 -526.03819 -526.03819 12623.031 8129.608 4038.422 25701.063 -526.03819 0 476139 -526.0382 -526.0382 5793.187 2355.6837 4469.7392 10554.138 -526.0382 0 Loop time of 1.79061 on 1 procs for 308 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -518.815726242 -526.038196973 -526.038196973 Force two-norm initial, final = 28543.2 14.2884 Force max component initial, final = 26661.8 8.35711 Final line search alpha, max atom move = 1.46065e-07 1.22068e-06 Iterations, force evaluations = 308 5645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4212 | 1.4212 | 1.4212 | 0.0 | 79.37 Neigh | 0.11984 | 0.11984 | 0.11984 | 0.0 | 6.69 Comm | 0.065589 | 0.065589 | 0.065589 | 0.0 | 3.66 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.00 Modify | 0.0024555 | 0.0024555 | 0.0024555 | 0.0 | 0.14 Other | | 0.1814 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 354 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 : 476139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476139 -525.11888 -525.11888 4062.9506 1800.3969 4108.5075 6279.9473 -525.11888 0 476200 -525.11888 -525.11888 8524.2932 4716.1848 4711.6019 16145.093 -525.11888 0 476300 -525.1189 -525.1189 5476.7695 3477.8852 3533.5324 9418.891 -525.1189 0 476400 -525.11891 -525.11891 10409.477 5392.4041 5509.063 20326.963 -525.11891 0 476500 -525.11892 -525.11892 2171.3604 2182.9809 2200.795 2130.3052 -525.11892 0 476600 -525.99552 -525.99552 302357.6 42560.058 193342.91 671169.84 -525.99552 0 476630 -525.99887 -525.99887 20726.243 -271.63153 14651.187 47799.174 -525.99887 0 Loop time of 3.41808 on 1 procs for 491 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.118875727 -525.998874588 -525.998874588 Force two-norm initial, final = 12.4073 51.609 Force max component initial, final = 6.7214 37.9067 Final line search alpha, max atom move = 6.44057e-08 2.44141e-06 Iterations, force evaluations = 491 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6564 | 2.6564 | 2.6564 | 0.0 | 77.72 Neigh | 0.27741 | 0.27741 | 0.27741 | 0.0 | 8.12 Comm | 0.12664 | 0.12664 | 0.12664 | 0.0 | 3.71 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.0044053 | 0.0044053 | 0.0044053 | 0.0 | 0.13 Other | | 0.3531 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 799 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 : 476630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476630 -525.05824 -525.05824 11379.918 -4227.2308 12307.038 26059.947 -525.05824 0 476639 -525.05825 -525.05825 7145.2198 2157.7495 2573.0344 16704.876 -525.05825 0 Loop time of 0.0634048 on 1 procs for 9 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.058240847 -525.058253213 -525.058253213 Force two-norm initial, final = 39.9337 15.1685 Force max component initial, final = 20.6572 13.2416 Final line search alpha, max atom move = 9.21867e-08 1.2207e-06 Iterations, force evaluations = 9 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049145 | 0.049145 | 0.049145 | 0.0 | 77.51 Neigh | 0.0051138 | 0.0051138 | 0.0051138 | 0.0 | 8.07 Comm | 0.0024414 | 0.0024414 | 0.0024414 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.14 Other | | 0.006617 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3477 ave 3477 max 3477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 14 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 : 476639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476639 -524.97234 -524.97234 7503.1685 2331.353 2651.1266 17527.026 -524.97234 0 476700 -524.97234 -524.97234 -849.57211 -803.22865 -818.26838 -927.21931 -524.97234 0 476800 -524.97234 -524.97234 10606.608 3653.6513 3787.68 24378.492 -524.97234 0 476900 -524.97235 -524.97235 533.34007 -267.81658 -254.73063 2122.5674 -524.97235 0 477000 -524.97771 -524.97771 15402.613 8108.4129 8261.355 29838.071 -524.97771 0 477100 -524.97774 -524.97774 16445.674 8480.5372 8676.2049 32180.281 -524.97774 0 477119 -524.97775 -524.97775 16455.614 8501.1889 8657.8151 32207.838 -524.97775 0 Loop time of 3.54125 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 = max force evaluations Energy initial, next-to-last, final = -524.972335955 -524.977748187 -524.977748783 Force two-norm initial, final = 15.7413 28.2658 Force max component initial, final = 13.8933 25.4905 Final line search alpha, max atom move = 1.14559e-07 2.92018e-06 Iterations, force evaluations = 480 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7789 | 2.7789 | 2.7789 | 0.0 | 78.47 Neigh | 0.26503 | 0.26503 | 0.26503 | 0.0 | 7.48 Comm | 0.12985 | 0.12985 | 0.12985 | 0.0 | 3.67 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.0046661 | 0.0046661 | 0.0046661 | 0.0 | 0.13 Other | | 0.3627 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 743 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 : 477119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477119 -524.87288 -524.87288 18669.915 8665.9616 10017.145 37326.637 -524.87288 0 477200 -524.87289 -524.87289 11853.879 7004.7498 6287.0493 22269.837 -524.87289 0 477300 -524.87291 -524.87291 8893.4075 5413.4764 5517.0706 15749.676 -524.87291 0 477348 -524.87291 -524.87291 8158.7383 5134.8892 5209.8486 14131.477 -524.87291 0 Loop time of 1.6764 on 1 procs for 229 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.872879922 -524.872913567 -524.872913567 Force two-norm initial, final = 32.2339 15.1094 Force max component initial, final = 29.5321 11.1807 Final line search alpha, max atom move = 1.0918e-07 1.2207e-06 Iterations, force evaluations = 229 5001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3504 | 1.3504 | 1.3504 | 0.0 | 80.55 Neigh | 0.086683 | 0.086683 | 0.086683 | 0.0 | 5.17 Comm | 0.060295 | 0.060295 | 0.060295 | 0.0 | 3.60 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.0023427 | 0.0023427 | 0.0023427 | 0.0 | 0.14 Other | | 0.1767 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 258 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477348 -521.7612 -521.7612 -6149335 -319171.4 -4180859 -13947975 -521.7612 0 477400 -526.58606 -526.58606 63346.826 90155.568 -35064.895 134949.8 -526.58606 0 477500 -526.73003 -526.73003 559866.06 117364.05 308190.77 1254043.3 -526.73003 0 477600 -526.80711 -526.80711 73468.744 27527.193 39315.952 153563.09 -526.80711 0 477700 -526.82622 -526.82622 99450.384 105816.04 -18808.806 211343.92 -526.82622 0 477800 -526.83428 -526.83428 430957.09 120795.16 219763 952313.1 -526.83428 0 477900 -526.83755 -526.83755 54315.708 20244.345 27335.56 115367.22 -526.83755 0 477914 -526.83841 -526.83841 109329 34674.444 54582.151 238730.41 -526.83841 0 Loop time of 4.05984 on 1 procs for 566 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.76120115 -526.838407185 -526.838413139 Force two-norm initial, final = 12020.6 206.951 Force max component initial, final = 11035.5 188.902 Final line search alpha, max atom move = 2.13162e-08 4.02668e-06 Iterations, force evaluations = 566 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0746 | 3.0746 | 3.0746 | 0.0 | 75.73 Neigh | 0.37089 | 0.37089 | 0.37089 | 0.0 | 9.14 Comm | 0.15311 | 0.15311 | 0.15311 | 0.0 | 3.77 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.00 Modify | 0.004873 | 0.004873 | 0.004873 | 0.0 | 0.12 Other | | 0.4563 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 895 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477914 -524.61994 -524.61994 108215.35 34637.465 53911.203 236097.37 -524.61994 0 478000 -524.62045 -524.62045 2615.9796 257.669 4007.3246 3582.9452 -524.62045 0 478100 -524.62045 -524.62045 -3321.6326 -176.03971 -262.04506 -9526.813 -524.62045 0 478200 -524.62046 -524.62046 7148.5788 3867.6637 3948.6242 13629.448 -524.62046 0 478300 -527.24006 -527.24006 960255.73 -1352811.6 690452.61 3543126.2 -527.24006 0 478400 -527.27986 -527.27986 80000.511 -51453.918 39172.982 252282.47 -527.27986 0 478430 -527.28016 -527.28016 17955.093 -24587.014 7267.919 71184.373 -527.28016 0 Loop time of 4.23949 on 1 procs for 516 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.619937246 -527.280143166 -527.280162677 Force two-norm initial, final = 198.806 67.899 Force max component initial, final = 186.767 57.4642 Final line search alpha, max atom move = 1.01324e-08 5.8225e-07 Iterations, force evaluations = 516 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3801 | 3.3801 | 3.3801 | 0.0 | 79.73 Neigh | 0.2075 | 0.2075 | 0.2075 | 0.0 | 4.89 Comm | 0.16568 | 0.16568 | 0.16568 | 0.0 | 3.91 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.014137 | 0.014137 | 0.014137 | 0.0 | 0.33 Other | | 0.472 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 515 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 : 478430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478430 -524.19035 -524.19035 -18357.026 -51701.687 -17933.078 14563.686 -524.19035 0 478500 -524.19155 -524.19155 74530.042 58361.846 -53040.259 218268.54 -524.19155 0 478600 -524.19437 -524.19437 -90141.876 -204510.84 77446.548 -143361.34 -524.19437 0 478700 -524.19921 -524.19921 1214946.1 757134.73 168099.54 2719604.2 -524.19921 0 478800 -524.21091 -524.21091 68731.741 27247.42 -24891.486 203839.29 -524.21091 0 478900 -524.21179 -524.21179 88845.717 9111.014 9514.6367 247911.5 -524.21179 0 479000 -524.2249 -524.2249 -61157.186 -49821.433 -51100.05 -82550.075 -524.2249 0 479023 -524.22504 -524.22504 84720.378 7856.9796 8649.1632 237654.99 -524.22504 0 Loop time of 4.16165 on 1 procs for 593 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.190350052 -524.2250384 -524.2250384 Force two-norm initial, final = 45.6825 201.551 Force max component initial, final = 41.5403 190.721 Final line search alpha, max atom move = 2.56019e-08 4.88281e-06 Iterations, force evaluations = 593 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3229 | 3.3229 | 3.3229 | 0.0 | 79.85 Neigh | 0.29885 | 0.29885 | 0.29885 | 0.0 | 7.18 Comm | 0.14223 | 0.14223 | 0.14223 | 0.0 | 3.42 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.00 Modify | 0.016984 | 0.016984 | 0.016984 | 0.0 | 0.41 Other | | 0.3805 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 591 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479023 -524.07621 -524.07621 85014.817 7600.1767 8665.9925 238778.28 -524.07621 0 479100 -524.26494 -524.26494 1449637 893160.32 237626.07 3218124.7 -524.26494 0 479173 -524.28545 -524.28545 8487.6675 -8880.6048 -8838.5157 43182.123 -524.28545 0 Loop time of 1.07164 on 1 procs for 150 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 = -524.076212268 -524.285446244 -524.285446244 Force two-norm initial, final = 202.435 38.4689 Force max component initial, final = 191.66 34.3182 Final line search alpha, max atom move = 7.11403e-08 2.44141e-06 Iterations, force evaluations = 150 2836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82315 | 0.82315 | 0.82315 | 0.0 | 76.81 Neigh | 0.098554 | 0.098554 | 0.098554 | 0.0 | 9.20 Comm | 0.039775 | 0.039775 | 0.039775 | 0.0 | 3.71 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0013745 | 0.0013745 | 0.0013745 | 0.0 | 0.13 Other | | 0.1088 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 257 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 : 479173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479173 -524.1442 -524.1442 8813.0897 -9069.6354 -8792.4326 44301.337 -524.1442 0 479200 -524.1442 -524.1442 7304.1157 -9661.5462 -9403.0371 40976.93 -524.1442 0 479300 -524.14427 -524.14427 10812.374 -8259.7632 -7995.1913 48692.076 -524.14427 0 479400 -524.14438 -524.14438 6867.4217 -9802.2054 -9572.2191 39976.69 -524.14438 0 479500 -524.14874 -524.14874 -193.11186 -12047.504 -12004.661 23472.829 -524.14874 0 479600 -524.14929 -524.14929 4637.2467 -9927.5822 -10154.376 33993.698 -524.14929 0 479641 -524.14934 -524.14934 14031.635 -6407.4457 -6179.7495 54682.101 -524.14934 0 Loop time of 3.57797 on 1 procs for 468 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.144204819 -524.149336883 -524.149336894 Force two-norm initial, final = 39.3333 45.32 Force max component initial, final = 35.2667 43.5135 Final line search alpha, max atom move = 5.57579e-08 2.42622e-06 Iterations, force evaluations = 468 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7757 | 2.7757 | 2.7757 | 0.0 | 77.58 Neigh | 0.30545 | 0.30545 | 0.30545 | 0.0 | 8.54 Comm | 0.13274 | 0.13274 | 0.13274 | 0.0 | 3.71 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.0045583 | 0.0045583 | 0.0045583 | 0.0 | 0.13 Other | | 0.3594 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 826 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 : 479641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479641 -524.18797 -524.18797 13923.353 -6425.8664 -6183.7317 54379.657 -524.18797 0 479700 -524.1881 -524.1881 11494.94 -7420.2636 -7093.7691 48998.853 -524.1881 0 479800 -524.18841 -524.18841 9112.2991 -8287.6945 -8054.9421 43679.534 -524.18841 0 479900 -524.18851 -524.18851 14282.087 -6242.1169 -5961.1066 55049.483 -524.18851 0 480000 -524.18858 -524.18858 15981.068 -5566.877 -5267.7815 58777.863 -524.18858 0 480100 -524.18863 -524.18863 14305.289 -6218.0702 -5939.4786 55073.417 -524.18863 0 480108 -524.18864 -524.18864 14529.503 -6128.6634 -5847.318 55564.491 -524.18864 0 Loop time of 3.23604 on 1 procs for 467 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.187970472 -524.188641969 -524.188641996 Force two-norm initial, final = 45.0914 45.9504 Force max component initial, final = 43.2757 44.2163 Final line search alpha, max atom move = 5.44047e-08 2.40558e-06 Iterations, force evaluations = 467 10020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5171 | 2.5171 | 2.5171 | 0.0 | 77.78 Neigh | 0.28033 | 0.28033 | 0.28033 | 0.0 | 8.66 Comm | 0.11928 | 0.11928 | 0.11928 | 0.0 | 3.69 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.0042078 | 0.0042078 | 0.0042078 | 0.0 | 0.13 Other | | 0.3151 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 838 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 : 480108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480108 -521.48131 -521.48131 17934685 14529225 28272436 11002394 -521.48131 0 480200 -525.97534 -525.97534 346884.79 111157.86 -22349.609 951846.12 -525.97534 0 480300 -525.97917 -525.97917 -3170.8958 -1324.349 1261.7761 -9450.1145 -525.97917 0 480400 -525.97919 -525.97919 -187.2584 -1357.3757 -3556.4417 4352.0422 -525.97919 0 480487 -525.97921 -525.97921 7199.046 3431.4228 8399.9074 9765.8078 -525.97921 0 Loop time of 2.3323 on 1 procs for 379 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.481313082 -525.979205626 -525.979205626 Force two-norm initial, final = 27179.4 11.9174 Force max component initial, final = 22498.4 7.77366 Final line search alpha, max atom move = 1.5703e-07 1.2207e-06 Iterations, force evaluations = 379 7247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8393 | 1.8393 | 1.8393 | 0.0 | 78.86 Neigh | 0.17265 | 0.17265 | 0.17265 | 0.0 | 7.40 Comm | 0.084939 | 0.084939 | 0.084939 | 0.0 | 3.64 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.00 Modify | 0.0030048 | 0.0030048 | 0.0030048 | 0.0 | 0.13 Other | | 0.2324 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 508 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 : 480487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480487 -523.95494 -523.95494 -11587.364 -11925.825 -22025.729 -810.53674 -523.95494 0 480500 -523.955 -523.955 11697.7 -55091.349 39715.797 50468.651 -523.955 0 480531 -523.95504 -523.95504 10583.339 -15687.347 -575.91517 48013.28 -523.95504 0 Loop time of 0.298837 on 1 procs for 44 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.954938637 -523.955042122 -523.955042122 Force two-norm initial, final = 20.0303 41.1652 Force max component initial, final = 17.5319 38.217 Final line search alpha, max atom move = 6.38827e-08 2.44141e-06 Iterations, force evaluations = 44 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23298 | 0.23298 | 0.23298 | 0.0 | 77.96 Neigh | 0.025457 | 0.025457 | 0.025457 | 0.0 | 8.52 Comm | 0.010919 | 0.010919 | 0.010919 | 0.0 | 3.65 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.13 Other | | 0.02908 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 78 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480531 -523.87924 -523.87924 10977.756 -15435.179 -437.33164 48805.778 -523.87924 0 480600 -523.88225 -523.88225 13254.719 -10006.068 -3401.2772 53171.502 -523.88225 0 480700 -523.88268 -523.88268 13577.812 -8511.7961 -4544.1962 53789.428 -523.88268 0 480800 -523.89759 -523.89759 1665416.9 771302.57 533985.9 3690962.2 -523.89759 0 480900 -523.90154 -523.90154 -3665.4654 -19834.219 -2309.5188 11147.341 -523.90154 0 481000 -523.90169 -523.90169 16777.112 -13475.343 7629.9412 56176.738 -523.90169 0 481007 -523.90169 -523.90169 -27621.294 -27838.24 -13316.97 -41708.672 -523.90169 0 Loop time of 3.2773 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 = max force evaluations Energy initial, next-to-last, final = -523.879242279 -523.901687691 -523.901689341 Force two-norm initial, final = 41.7006 42.2162 Force max component initial, final = 38.8478 33.1367 Final line search alpha, max atom move = 2.86839e-07 9.50489e-06 Iterations, force evaluations = 476 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5648 | 2.5648 | 2.5648 | 0.0 | 78.26 Neigh | 0.2662 | 0.2662 | 0.2662 | 0.0 | 8.12 Comm | 0.11975 | 0.11975 | 0.11975 | 0.0 | 3.65 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.00 Modify | 0.0041938 | 0.0041938 | 0.0041938 | 0.0 | 0.13 Other | | 0.3223 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 774 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 : 481007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481007 -523.85582 -523.85582 -27410.827 -27791.955 -13203.473 -41237.055 -523.85582 0 481100 -523.85708 -523.85708 83367.298 -70398.058 117891.15 202608.8 -523.85708 0 481200 -523.85756 -523.85756 17629.743 -11885.734 7193.6562 57581.307 -523.85756 0 481300 -523.85914 -523.85914 94887.883 -26951.615 84166.73 227448.54 -523.85914 0 481400 -523.85935 -523.85935 19314.619 1987.338 -4828.7204 60785.24 -523.85935 0 481486 -523.85942 -523.85942 16449.362 -6644.2739 1547.6642 54444.695 -523.85942 0 Loop time of 3.28974 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 = max force evaluations Energy initial, next-to-last, final = -523.855823404 -523.8594235 -523.8594235 Force two-norm initial, final = 41.8821 46.9065 Force max component initial, final = 32.7729 43.2545 Final line search alpha, max atom move = 5.64424e-08 2.44139e-06 Iterations, force evaluations = 479 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5862 | 2.5862 | 2.5862 | 0.0 | 78.61 Neigh | 0.25248 | 0.25248 | 0.25248 | 0.0 | 7.67 Comm | 0.12001 | 0.12001 | 0.12001 | 0.0 | 3.65 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.0044043 | 0.0044043 | 0.0044043 | 0.0 | 0.13 Other | | 0.3266 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 728 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 : 481486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481486 -514.18555 -514.18555 18945844 45086519 132244.03 11618769 -514.18555 0 481500 -521.37097 -521.37097 101748.97 111579.68 20397.408 173269.82 -521.37097 0 481600 -523.20377 -523.20377 12655.965 21374.497 5131.2671 11462.13 -523.20377 0 481700 -523.20784 -523.20784 -30353.962 -4379.0263 -3801.6391 -82881.22 -523.20784 0 481800 -523.20815 -523.20815 -59084.301 -21117.457 -9546.3183 -146589.13 -523.20815 0 481900 -523.20843 -523.20843 -14650.673 4710.4621 -731.64747 -47930.833 -523.20843 0 482000 -523.20847 -523.20847 -26131.971 -1981.2464 -3019.4534 -73395.214 -523.20847 0 482017 -523.20849 -523.20849 -29443.083 -3912.8249 -3679.9988 -80736.425 -523.20849 0 Loop time of 3.38589 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 = max force evaluations Energy initial, next-to-last, final = -514.185551391 -523.208494384 -523.208494403 Force two-norm initial, final = 37264 65.7791 Force max component initial, final = 35822 63.4717 Final line search alpha, max atom move = 3.82418e-08 2.42727e-06 Iterations, force evaluations = 531 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6431 | 2.6431 | 2.6431 | 0.0 | 78.06 Neigh | 0.28373 | 0.28373 | 0.28373 | 0.0 | 8.38 Comm | 0.12374 | 0.12374 | 0.12374 | 0.0 | 3.65 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.00 Modify | 0.0044045 | 0.0044045 | 0.0044045 | 0.0 | 0.13 Other | | 0.3308 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 799 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 : 482017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482017 -523.22156 -523.22156 -29496.437 -3874.8369 -3734.2866 -80880.186 -523.22156 0 482100 -523.22165 -523.22165 -42129.521 -11248.41 -6256.9109 -108883.24 -523.22165 0 482200 -523.22176 -523.22176 -27211.97 -2579.5082 -3299.1638 -75757.239 -523.22176 0 482300 -523.2218 -523.2218 -14029.496 5090.5496 -680.24482 -46498.794 -523.2218 0 482400 -523.22189 -523.22189 -26042.406 -1919.0075 -3077.8961 -73130.315 -523.22189 0 482500 -523.22198 -523.22198 -43044.46 -11836.384 -6469.3113 -110827.68 -523.22198 0 482517 -523.222 -523.222 -180.73557 13125.291 2058.0701 -15725.568 -523.222 0 Loop time of 3.41948 on 1 procs for 500 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.22155543 -523.22199812 -523.221999584 Force two-norm initial, final = 65.9878 22.0121 Force max component initial, final = 63.6901 12.3837 Final line search alpha, max atom move = 2.02102e-08 2.50278e-07 Iterations, force evaluations = 500 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6874 | 2.6874 | 2.6874 | 0.0 | 78.59 Neigh | 0.26804 | 0.26804 | 0.26804 | 0.0 | 7.84 Comm | 0.12378 | 0.12378 | 0.12378 | 0.0 | 3.62 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.0044801 | 0.0044801 | 0.0044801 | 0.0 | 0.13 Other | | 0.3357 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 754 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 : 482517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482517 -523.26556 -523.26556 -432.88609 12983.988 1929.1801 -16211.827 -523.26556 0 482600 -523.26564 -523.26564 16192.739 22652.924 5229.7529 20695.54 -523.26564 0 482700 -523.26574 -523.26574 -30083.321 -4316.309 -3987.5964 -81946.056 -523.26574 0 482800 -523.26586 -523.26586 -30089.573 -4339.9172 -3999.7991 -81929.003 -523.26586 0 482900 -523.26617 -523.26617 -10479.671 7029.9263 -126.43555 -38342.505 -523.26617 0 483000 -523.26895 -523.26895 2969.4829 14390.012 2287.4284 -7768.9918 -523.26895 0 483021 -523.26906 -523.26906 -28586.296 -4014.8567 -4001.8631 -77742.169 -523.26906 0 Loop time of 3.36834 on 1 procs for 504 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.265555666 -523.269058253 -523.269058253 Force two-norm initial, final = 22.1602 65.0989 Force max component initial, final = 12.7666 61.2386 Final line search alpha, max atom move = 3.98639e-08 2.44121e-06 Iterations, force evaluations = 504 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6696 | 2.6696 | 2.6696 | 0.0 | 79.26 Neigh | 0.2406 | 0.2406 | 0.2406 | 0.0 | 7.14 Comm | 0.12087 | 0.12087 | 0.12087 | 0.0 | 3.59 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.0044038 | 0.0044038 | 0.0044038 | 0.0 | 0.13 Other | | 0.3327 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 679 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 : 483021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483021 -523.34455 -523.34455 -28977.998 -4251.3889 -4169.3043 -78513.301 -523.34455 0 483100 -523.34481 -523.34481 4640.7787 15292.534 2496.8533 -3867.0514 -523.34481 0 483163 -523.34852 -523.34852 -31024.773 -6176.8592 -4959.5546 -81937.904 -523.34852 0 Loop time of 0.907959 on 1 procs for 142 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.344545296 -523.34852239 -523.34852239 Force two-norm initial, final = 65.6775 67.1778 Force max component initial, final = 61.8424 64.5623 Final line search alpha, max atom move = 3.78147e-08 2.44141e-06 Iterations, force evaluations = 142 2695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71098 | 0.71098 | 0.71098 | 0.0 | 78.31 Neigh | 0.074818 | 0.074818 | 0.074818 | 0.0 | 8.24 Comm | 0.032719 | 0.032719 | 0.032719 | 0.0 | 3.60 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.13 Other | | 0.08826 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 214 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 : 483163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483163 -523.24969 -523.24969 1645062.7 1322601.9 2638678.3 973907.97 -523.24969 0 483200 -524.33285 -524.33285 -30461.24 -7521.5979 -11147.431 -72714.69 -524.33285 0 483300 -524.33332 -524.33332 -11082.748 3391.8243 -7038.4953 -29601.574 -524.33332 0 483400 -524.33404 -524.33404 -20754.475 -2382.6639 -9217.1635 -50663.598 -524.33404 0 483500 -524.33426 -524.33426 -2810.6609 8040.2659 -5053.7755 -11418.473 -524.33426 0 483600 -524.33463 -524.33463 -1573.526 8831.4355 -4470.6268 -9081.3866 -524.33463 0 483699 -524.33473 -524.33473 -36754.549 -12101.392 -13293.329 -84868.927 -524.33473 0 Loop time of 3.32434 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.249690672 -524.334730554 -524.334730556 Force two-norm initial, final = 2505.99 70.4045 Force max component initial, final = 2078.97 67.0387 Final line search alpha, max atom move = 3.64024e-08 2.44037e-06 Iterations, force evaluations = 536 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6153 | 2.6153 | 2.6153 | 0.0 | 78.67 Neigh | 0.25558 | 0.25558 | 0.25558 | 0.0 | 7.69 Comm | 0.12101 | 0.12101 | 0.12101 | 0.0 | 3.64 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.00 Modify | 0.004329 | 0.004329 | 0.004329 | 0.0 | 0.13 Other | | 0.328 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 714 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 : 483699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483699 -523.58595 -523.58595 -35820.736 -10950.419 -11555.624 -84956.166 -523.58595 0 483700 -523.58595 -523.58595 -6750.1072 6028.3238 -5749.9932 -20528.652 -523.58595 0 483800 -523.58607 -523.58607 -36229.674 -11215.85 -11634.512 -85838.66 -523.58607 0 483860 -523.58631 -523.58631 -35637.954 -10921.375 -11510.271 -84482.217 -523.58631 0 Loop time of 0.989325 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 = -523.585949334 -523.586314076 -523.586314076 Force two-norm initial, final = 70.0532 69.9049 Force max component initial, final = 67.0855 66.7127 Final line search alpha, max atom move = 3.65958e-08 2.44141e-06 Iterations, force evaluations = 161 2968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77503 | 0.77503 | 0.77503 | 0.0 | 78.34 Neigh | 0.082161 | 0.082161 | 0.082161 | 0.0 | 8.30 Comm | 0.035594 | 0.035594 | 0.035594 | 0.0 | 3.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.0012817 | 0.0012817 | 0.0012817 | 0.0 | 0.13 Other | | 0.09523 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 238 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 : 483860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483860 -523.72509 -523.72509 -34290.598 -10073.466 -8279.1692 -84519.159 -523.72509 0 483900 -523.72513 -523.72513 -36533.204 -11395.068 -8727.5601 -89476.984 -523.72513 0 484000 -523.72526 -523.72526 -53911.38 -21578.435 -12199.75 -127955.95 -523.72526 0 484100 -523.72533 -523.72533 -6599.2458 6037.462 -2753.014 -23082.185 -523.72533 0 484200 -523.72541 -523.72541 2885.9161 11561.995 -859.95571 -2044.2907 -523.72541 0 484300 -523.72591 -523.72591 -36338.385 -11478.053 -8701.8842 -88835.219 -523.72591 0 484343 -523.72596 -523.72596 -33739.843 -9966.4136 -8183.7638 -83069.353 -523.72596 0 Loop time of 3.10496 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 = -523.725088495 -523.725959192 -523.725959192 Force two-norm initial, final = 69.5668 68.8815 Force max component initial, final = 66.7414 65.6019 Final line search alpha, max atom move = 3.72154e-08 2.4414e-06 Iterations, force evaluations = 483 9096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4529 | 2.4529 | 2.4529 | 0.0 | 79.00 Neigh | 0.23067 | 0.23067 | 0.23067 | 0.0 | 7.43 Comm | 0.11117 | 0.11117 | 0.11117 | 0.0 | 3.58 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.0040822 | 0.0040822 | 0.0040822 | 0.0 | 0.13 Other | | 0.306 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 645 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 : 484343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484343 -523.88598 -523.88598 272285.45 521236.61 191043.38 104576.35 -523.88598 0 484400 -525.90163 -525.90163 -2015204.1 -1828714.9 -672539.35 -3544358.1 -525.90163 0 484447 -525.96163 -525.96163 -143852.15 -85988.612 -39120.563 -306447.26 -525.96163 0 Loop time of 0.583867 on 1 procs for 104 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.88597959 -525.961626938 -525.961626938 Force two-norm initial, final = 459.25 282.263 Force max component initial, final = 411.625 242.296 Final line search alpha, max atom move = 2.01523e-08 4.88281e-06 Iterations, force evaluations = 104 1659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45636 | 0.45636 | 0.45636 | 0.0 | 78.16 Neigh | 0.048248 | 0.048248 | 0.048248 | 0.0 | 8.26 Comm | 0.020984 | 0.020984 | 0.020984 | 0.0 | 3.59 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.13 Other | | 0.05749 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 132 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484447 -524.01773 -524.01773 -135172.43 -70013.254 -33000.093 -302503.94 -524.01773 0 484500 -524.01785 -524.01785 -4271.6495 6557.1943 -6834.1767 -12537.966 -524.01785 0 484600 -524.01825 -524.01825 -2674.7853 7430.2782 -6480.1448 -8974.4895 -524.01825 0 484700 -524.01868 -524.01868 -2684.1334 7318.6677 -6443.8503 -8927.2175 -524.01868 0 484800 -524.01881 -524.01881 -51191.434 -21103.531 -16123.409 -116347.36 -524.01881 0 484900 -524.0189 -524.0189 -8574.8206 3826.2157 -7601.0078 -21949.67 -524.0189 0 484972 -524.01896 -524.01896 -7717.5414 4315.0491 -7423.9107 -20043.763 -524.01896 0 Loop time of 3.31081 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 = max force evaluations Energy initial, next-to-last, final = -524.017734906 -524.0189601 -524.018961416 Force two-norm initial, final = 251.939 18.6957 Force max component initial, final = 239.122 15.8447 Final line search alpha, max atom move = 2.03273e-08 3.22082e-07 Iterations, force evaluations = 525 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5956 | 2.5956 | 2.5956 | 0.0 | 78.40 Neigh | 0.27258 | 0.27258 | 0.27258 | 0.0 | 8.23 Comm | 0.11917 | 0.11917 | 0.11917 | 0.0 | 3.60 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.0042822 | 0.0042822 | 0.0042822 | 0.0 | 0.13 Other | | 0.3191 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 790 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 : 484972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484972 -524.15049 -524.15049 -8205.6543 4468.6692 -7426.2593 -21659.373 -524.15049 0 485000 -524.1505 -524.1505 2352.7428 10643.422 -5315.4675 1730.2738 -524.1505 0 485010 -524.1505 -524.1505 -35915.733 -11757.827 -12961.296 -83028.077 -524.1505 0 Loop time of 0.225516 on 1 procs for 38 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 = -524.150487533 -524.150504037 -524.150504037 Force two-norm initial, final = 19.8197 69.67 Force max component initial, final = 17.1215 65.633 Final line search alpha, max atom move = 3.71979e-08 2.44141e-06 Iterations, force evaluations = 38 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17957 | 0.17957 | 0.17957 | 0.0 | 79.63 Neigh | 0.016496 | 0.016496 | 0.016496 | 0.0 | 7.31 Comm | 0.0078585 | 0.0078585 | 0.0078585 | 0.0 | 3.48 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.13 Other | | 0.02129 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 50 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 : 485010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485010 -525.00463 -525.00463 3408598.3 2330343.1 10647.277 7884804.4 -525.00463 0 485100 -525.14498 -525.14498 -30017.426 -6869.9799 -14126.602 -69055.695 -525.14498 0 485124 -525.14501 -525.14501 -33039.739 -10320.321 -11563.998 -77234.897 -525.14501 0 Loop time of 0.737147 on 1 procs for 114 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 = -525.004625685 -525.145007392 -525.145007392 Force two-norm initial, final = 6829.06 63.7189 Force max component initial, final = 6232.87 61.053 Final line search alpha, max atom move = 3.99883e-08 2.44141e-06 Iterations, force evaluations = 114 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58317 | 0.58317 | 0.58317 | 0.0 | 79.11 Neigh | 0.054856 | 0.054856 | 0.054856 | 0.0 | 7.44 Comm | 0.026169 | 0.026169 | 0.026169 | 0.0 | 3.55 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.12 Other | | 0.07203 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 157 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485124 -503.93194 -503.93194 43512343 31988540 348154.26 98200334 -503.93194 0 485200 -525.44191 -525.44191 -63863.665 -165737.93 -139063.62 113210.56 -525.44191 0 485300 -525.44371 -525.44371 86492.847 86716.307 35946.169 136816.06 -525.44371 0 485400 -525.4438 -525.4438 -6340.4602 -11114.73 -14232.887 6326.2362 -525.4438 0 485500 -528.84116 -528.84116 6497.9499 611.26592 1424.0343 17458.549 -528.84116 0 485600 -528.84117 -528.84117 1623.9688 1368.3946 777.80812 2725.7036 -528.84117 0 485629 -528.84117 -528.84117 1505.6528 771.06181 461.58065 3284.316 -528.84117 0 Loop time of 3.39774 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 = max force evaluations Energy initial, next-to-last, final = -503.931936311 -528.841166662 -528.841166662 Force two-norm initial, final = 82742.8 3.41123 Force max component initial, final = 77626.5 2.6102 Final line search alpha, max atom move = 2.33422e-07 6.09278e-07 Iterations, force evaluations = 505 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6822 | 2.6822 | 2.6822 | 0.0 | 78.94 Neigh | 0.25566 | 0.25566 | 0.25566 | 0.0 | 7.52 Comm | 0.12137 | 0.12137 | 0.12137 | 0.0 | 3.57 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.0045996 | 0.0045996 | 0.0045996 | 0.0 | 0.14 Other | | 0.3338 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 720 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 : 485629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485629 -525.08215 -525.08215 -9572.4334 -13499.699 -7701.8608 -7515.74 -525.08215 0 485700 -525.08224 -525.08224 -28196.561 -21451.115 -14516.324 -48622.244 -525.08224 0 485800 -525.08237 -525.08237 12998.648 -24484.271 21301.192 42179.024 -525.08237 0 485900 -525.08247 -525.08247 -5980.4171 -4180.8892 -14045.88 285.51775 -525.08247 0 486000 -525.08258 -525.08258 9422.9607 -26655.488 20709.484 34214.886 -525.08258 0 486056 -525.08265 -525.08265 23231.078 10868.122 -5820.1089 64645.22 -525.08265 0 Loop time of 2.57137 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 = -525.082152783 -525.082648525 -525.082648525 Force two-norm initial, final = 13.839 54.2397 Force max component initial, final = 10.7255 51.3573 Final line search alpha, max atom move = 4.75377e-08 2.44141e-06 Iterations, force evaluations = 427 7361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.988 | 1.988 | 1.988 | 0.0 | 77.31 Neigh | 0.23497 | 0.23497 | 0.23497 | 0.0 | 9.14 Comm | 0.093778 | 0.093778 | 0.093778 | 0.0 | 3.65 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.00 Modify | 0.0033343 | 0.0033343 | 0.0033343 | 0.0 | 0.13 Other | | 0.2512 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 652 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486056 -525.14187 -525.14187 22738.077 10554.287 -5837.6344 63497.578 -525.14187 0 486100 -525.14191 -525.14191 -11724.075 -1678.4705 -20972.818 -12520.936 -525.14191 0 486200 -525.14207 -525.14207 49569.612 20121.781 5985.8077 122601.25 -525.14207 0 486214 -525.14208 -525.14208 23919.596 -1422.2242 7154.176 66026.835 -525.14208 0 Loop time of 0.993092 on 1 procs for 158 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.141874827 -525.142079267 -525.142079267 Force two-norm initial, final = 53.3466 54.9496 Force max component initial, final = 50.446 52.454 Final line search alpha, max atom move = 4.65437e-08 2.44141e-06 Iterations, force evaluations = 158 2779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7803 | 0.7803 | 0.7803 | 0.0 | 78.57 Neigh | 0.075651 | 0.075651 | 0.075651 | 0.0 | 7.62 Comm | 0.035995 | 0.035995 | 0.035995 | 0.0 | 3.62 Output | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.00 Modify | 0.0013089 | 0.0013089 | 0.0013089 | 0.0 | 0.13 Other | | 0.09979 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 208 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 : 486214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486214 -525.17824 -525.17824 23495.519 -1823.3518 7117.5887 65192.319 -525.17824 0 486300 -525.17834 -525.17834 -14065.653 -12024.718 -12488.177 -17684.063 -525.17834 0 486400 -525.18398 -525.18398 20383.661 -13588.288 18706.745 56032.525 -525.18398 0 486408 -525.18398 -525.18398 20323.341 -13610.706 18681.279 55899.45 -525.18398 0 Loop time of 1.14175 on 1 procs for 194 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.178242518 -525.183975839 -525.183975839 Force two-norm initial, final = 54.3277 51.2839 Force max component initial, final = 51.7912 44.3741 Final line search alpha, max atom move = 5.50187e-08 2.44141e-06 Iterations, force evaluations = 194 3354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89294 | 0.89294 | 0.89294 | 0.0 | 78.21 Neigh | 0.094344 | 0.094344 | 0.094344 | 0.0 | 8.26 Comm | 0.041473 | 0.041473 | 0.041473 | 0.0 | 3.63 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.0014517 | 0.0014517 | 0.0014517 | 0.0 | 0.13 Other | | 0.1115 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 270 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 : 486408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486408 -525.19917 -525.19917 20006.147 -14034.284 18655.732 55396.993 -525.19917 0 486500 -525.19938 -525.19938 44273.975 27304.6 -3330.3183 108847.64 -525.19938 0 486521 -525.1994 -525.1994 25837.904 3209.2408 6137.634 68166.836 -525.1994 0 Loop time of 0.673525 on 1 procs for 113 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.199168924 -525.199402921 -525.199402921 Force two-norm initial, final = 51.0111 56.563 Force max component initial, final = 43.9798 54.116 Final line search alpha, max atom move = 4.51143e-08 2.44141e-06 Iterations, force evaluations = 113 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53975 | 0.53975 | 0.53975 | 0.0 | 80.14 Neigh | 0.041628 | 0.041628 | 0.041628 | 0.0 | 6.18 Comm | 0.023731 | 0.023731 | 0.023731 | 0.0 | 3.52 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.13 Other | | 0.06755 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 124 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 : 486521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486521 -525.19594 -525.19594 25689.608 2872.212 6178.9366 68017.674 -525.19594 0 486600 -525.196 -525.196 24078.485 11409.671 -3612.0377 64437.821 -525.196 0 486700 -525.19627 -525.19627 22314.064 3256.8881 3253.7129 60431.59 -525.19627 0 486800 -525.19632 -525.19632 39285.536 9736.3093 10270.609 97849.69 -525.19632 0 486900 -525.19641 -525.19641 25310.995 4295.8352 4652.8848 66984.264 -525.19641 0 487000 -525.19707 -525.19707 23777.852 4070.6797 3944.4121 63318.464 -525.19707 0 487076 -525.19712 -525.19712 25493.155 4513.0495 4886.1929 67080.221 -525.19712 0 Loop time of 3.47122 on 1 procs for 555 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.195937683 -525.197121572 -525.197121577 Force two-norm initial, final = 56.4423 56.2359 Force max component initial, final = 53.9978 53.2445 Final line search alpha, max atom move = 4.57652e-08 2.43675e-06 Iterations, force evaluations = 555 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7194 | 2.7194 | 2.7194 | 0.0 | 78.34 Neigh | 0.27706 | 0.27706 | 0.27706 | 0.0 | 7.98 Comm | 0.12626 | 0.12626 | 0.12626 | 0.0 | 3.64 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.0045676 | 0.0045676 | 0.0045676 | 0.0 | 0.13 Other | | 0.3439 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 770 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 : 487076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487076 -525.17851 -525.17851 25539.424 4336.9484 5010.3027 67271.02 -525.17851 0 487100 -525.17852 -525.17852 -4685.4272 -7417.3339 -7220.3434 581.39578 -525.17852 0 487200 -525.17867 -525.17867 -180.36611 -5522.107 -5473.5846 10454.593 -525.17867 0 487214 -525.17868 -525.17868 25061.453 4343.4565 4697.9949 66142.909 -525.17868 0 Loop time of 0.904994 on 1 procs for 138 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 = -525.178509481 -525.178678672 -525.178678672 Force two-norm initial, final = 56.3768 55.8342 Force max component initial, final = 53.3971 52.5003 Final line search alpha, max atom move = 4.65026e-08 2.4414e-06 Iterations, force evaluations = 138 2519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70259 | 0.70259 | 0.70259 | 0.0 | 77.63 Neigh | 0.078211 | 0.078211 | 0.078211 | 0.0 | 8.64 Comm | 0.032962 | 0.032962 | 0.032962 | 0.0 | 3.64 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.13 Other | | 0.09002 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 200 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 : 487214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487214 -525.15029 -525.15029 25307.398 4387.676 4896.5582 66637.96 -525.15029 0 487300 -525.15047 -525.15047 32695.203 7388.356 7840.5078 82856.746 -525.15047 0 487400 -525.15054 -525.15054 -784.53754 -5676.0246 -5635.8497 8958.2617 -525.15054 0 487500 -525.15083 -525.15083 26452.593 5034.2816 5399.8884 68923.608 -525.15083 0 487600 -525.15089 -525.15089 -13923.225 -10728.799 -10854.89 -20185.987 -525.15089 0 487700 -525.15095 -525.15095 -11131.782 -9627.1142 -9712.4602 -14055.773 -525.15095 0 487766 -525.15174 -525.15174 21181.065 3279.3664 3394.7546 56869.075 -525.15174 0 Loop time of 3.3571 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 = max force evaluations Energy initial, next-to-last, final = -525.150289137 -525.151718295 -525.151736877 Force two-norm initial, final = 56.2129 64.0847 Force max component initial, final = 52.8935 45.1294 Final line search alpha, max atom move = 1.16916e-08 5.27636e-07 Iterations, force evaluations = 552 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6315 | 2.6315 | 2.6315 | 0.0 | 78.39 Neigh | 0.27111 | 0.27111 | 0.27111 | 0.0 | 8.08 Comm | 0.12142 | 0.12142 | 0.12142 | 0.0 | 3.62 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.0042722 | 0.0042722 | 0.0042722 | 0.0 | 0.13 Other | | 0.3287 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 780 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487766 -525.12035 -525.12035 21597.444 3545.2848 3643.1803 57603.866 -525.12035 0 487800 -525.12039 -525.12039 26713.722 5443.9592 5812.9772 68884.229 -525.12039 0 487900 -525.12047 -525.12047 20181.555 2923.2619 3190.8201 54430.584 -525.12047 0 488000 -525.13201 -525.13201 -579.5141 249.4926 248.23156 -2236.2665 -525.13201 0 488100 -525.13203 -525.13203 -280.67295 365.88036 360.90168 -1568.8009 -525.13203 0 488184 -525.13204 -525.13204 3979.7538 2024.3429 2066.5728 7848.3455 -525.13204 0 Loop time of 2.72853 on 1 procs for 418 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.120352418 -525.132039152 -525.132039152 Force two-norm initial, final = 64.5104 12.3417 Force max component initial, final = 45.7137 6.42167 Final line search alpha, max atom move = 1.96697e-07 1.26313e-06 Iterations, force evaluations = 418 7891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1047 | 2.1047 | 2.1047 | 0.0 | 77.14 Neigh | 0.25543 | 0.25543 | 0.25543 | 0.0 | 9.36 Comm | 0.10032 | 0.10032 | 0.10032 | 0.0 | 3.68 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.0034897 | 0.0034897 | 0.0034897 | 0.0 | 0.13 Other | | 0.2645 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 718 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 : 488184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488184 -525.10274 -525.10274 4459.5597 2348.8379 2321.5377 8708.3035 -525.10274 0 488200 -525.10274 -525.10274 4251.7333 2267.8663 2238.1942 8249.1393 -525.10274 0 488300 -525.10276 -525.10276 10255.567 4562.0572 4681.921 21522.722 -525.10276 0 488400 -525.10276 -525.10276 9653.1346 4326.112 4438.8472 20194.445 -525.10276 0 488500 -525.10277 -525.10277 -10541.623 -3536.3397 -3669.427 -24419.102 -525.10277 0 488600 -525.10278 -525.10278 1892.1354 1301.0318 1321.0141 3054.3603 -525.10278 0 488673 -525.10278 -525.10278 9741.5457 4356.2108 4469.9665 20398.46 -525.10278 0 Loop time of 3.47132 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 = max force evaluations Energy initial, next-to-last, final = -525.102739261 -525.102780187 -525.102780201 Force two-norm initial, final = 12.7371 17.9751 Force max component initial, final = 6.88906 16.1371 Final line search alpha, max atom move = 7.5948e-08 1.22558e-06 Iterations, force evaluations = 489 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6888 | 2.6888 | 2.6888 | 0.0 | 77.46 Neigh | 0.31195 | 0.31195 | 0.31195 | 0.0 | 8.99 Comm | 0.12701 | 0.12701 | 0.12701 | 0.0 | 3.66 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.004477 | 0.004477 | 0.004477 | 0.0 | 0.13 Other | | 0.339 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 882 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488673 -525.0784 -525.0784 10170.776 4555.1864 4689.3551 21267.786 -525.0784 0 488700 -525.0784 -525.0784 6362.9068 3081.1115 3151.2622 12856.347 -525.0784 0 488800 -525.07841 -525.07841 8780.1284 4019.356 4121.4874 18199.542 -525.07841 0 488900 -525.07841 -525.07841 8782.5261 4019.2131 4121.2011 18207.164 -525.07841 0 489000 -525.07841 -525.07841 -1598.7827 -22.70983 -47.55137 -4726.087 -525.07841 0 489100 -525.07842 -525.07842 5216.5353 2629.9043 2684.7328 10334.969 -525.07842 0 489159 -525.07843 -525.07843 1442.9634 1154.8417 1172.7942 2001.2543 -525.07843 0 Loop time of 3.45571 on 1 procs for 486 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.078400482 -525.078425761 -525.078425858 Force two-norm initial, final = 18.6451 5.6803 Force max component initial, final = 16.8248 3.19663 Final line search alpha, max atom move = 4.56156e-08 1.45816e-07 Iterations, force evaluations = 486 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6817 | 2.6817 | 2.6817 | 0.0 | 77.60 Neigh | 0.30276 | 0.30276 | 0.30276 | 0.0 | 8.76 Comm | 0.1262 | 0.1262 | 0.1262 | 0.0 | 3.65 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.00 Modify | 0.0043998 | 0.0043998 | 0.0043998 | 0.0 | 0.13 Other | | 0.3405 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 858 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 : 489159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489159 -525.05921 -525.05921 1778.3477 1166.0224 1354.1424 2814.8783 -525.05921 0 489200 -525.05923 -525.05923 9065.2068 4082.5379 4189.4311 18923.651 -525.05923 0 489284 -525.05923 -525.05923 1929.7486 1304.3699 1324.4245 3160.4514 -525.05923 0 Loop time of 0.854001 on 1 procs for 125 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.059214219 -525.059229854 -525.059229854 Force two-norm initial, final = 5.88684 4.11913 Force max component initial, final = 3.19663 2.50023 Final line search alpha, max atom move = 2.44048e-07 6.10175e-07 Iterations, force evaluations = 125 2684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66961 | 0.66961 | 0.66961 | 0.0 | 78.41 Neigh | 0.072236 | 0.072236 | 0.072236 | 0.0 | 8.46 Comm | 0.03084 | 0.03084 | 0.03084 | 0.0 | 3.61 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.12 Other | | 0.08028 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 220 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 : 489284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489284 -525.74301 -525.74301 5574334.8 10135736 1295170.1 5292098.4 -525.74301 0 489300 -527.82157 -527.82157 -1287.808 -1996415.4 196397.18 1796154.8 -527.82157 0 489400 -527.98731 -527.98731 132013.19 88757.855 62671.248 244610.47 -527.98731 0 489500 -527.99229 -527.99229 7111.3949 -1066.9094 5295.816 17105.278 -527.99229 0 489600 -529.57807 -529.57807 -135392.7 -279280.46 16159.272 -143056.92 -529.57807 0 489700 -529.59136 -529.59136 4200.3771 -8168.3413 5347.328 15422.145 -529.59136 0 489793 -529.59137 -529.59137 -3879.8006 -10562.387 986.89459 -2063.9097 -529.59137 0 Loop time of 3.26797 on 1 procs for 509 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.743010211 -529.591371058 -529.591371286 Force two-norm initial, final = 10708.5 8.8423 Force max component initial, final = 8018.36 8.3542 Final line search alpha, max atom move = 6.49904e-08 5.42943e-07 Iterations, force evaluations = 509 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.596 | 2.596 | 2.596 | 0.0 | 79.44 Neigh | 0.23356 | 0.23356 | 0.23356 | 0.0 | 7.15 Comm | 0.11632 | 0.11632 | 0.11632 | 0.0 | 3.56 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.004216 | 0.004216 | 0.004216 | 0.0 | 0.13 Other | | 0.3178 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 681 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 : 489793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489793 -525.03814 -525.03814 -3862.2327 -3876.219 -231.47676 -7479.0024 -525.03814 0 489800 -525.03814 -525.03814 -1218.0051 -2124.334 108.74673 -1638.4279 -525.03814 0 489900 -525.03815 -525.03815 669.6782 276.99032 -790.93551 2522.9798 -525.03815 0 489951 -525.03815 -525.03815 658.13522 272.32779 -795.40564 2497.4835 -525.03815 0 Loop time of 1.18629 on 1 procs for 158 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 = -525.038139068 -525.038146665 -525.038146665 Force two-norm initial, final = 6.87725 2.69596 Force max component initial, final = 5.91748 1.97604 Final line search alpha, max atom move = 3.08876e-07 6.10349e-07 Iterations, force evaluations = 158 3586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93234 | 0.93234 | 0.93234 | 0.0 | 78.59 Neigh | 0.095116 | 0.095116 | 0.095116 | 0.0 | 8.02 Comm | 0.042599 | 0.042599 | 0.042599 | 0.0 | 3.59 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.0015299 | 0.0015299 | 0.0015299 | 0.0 | 0.13 Other | | 0.1147 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 272 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 : 489951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489951 -525.03569 -525.03569 618.0649 319.99704 -917.25539 2451.453 -525.03569 0 490000 -525.03569 -525.03569 6557.6884 6819.8598 -2716.2172 15569.423 -525.03569 0 490057 -525.03569 -525.03569 826.76909 -390.48603 -39.421174 2910.2145 -525.03569 0 Loop time of 0.709784 on 1 procs for 106 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 = -525.035691282 -525.0356931 -525.0356931 Force two-norm initial, final = 2.6963 2.91416 Force max component initial, final = 1.93962 2.30259 Final line search alpha, max atom move = 2.65071e-07 6.10349e-07 Iterations, force evaluations = 106 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54783 | 0.54783 | 0.54783 | 0.0 | 77.18 Neigh | 0.064759 | 0.064759 | 0.064759 | 0.0 | 9.12 Comm | 0.026232 | 0.026232 | 0.026232 | 0.0 | 3.70 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.13 Other | | 0.07005 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 180 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 : 490057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490057 -525.04126 -525.04126 937.41024 -387.08927 -53.307009 3252.627 -525.04126 0 490100 -525.04127 -525.04127 238.01467 -289.96367 -685.35364 1689.3613 -525.04127 0 490200 -525.04128 -525.04128 918.72153 550.16515 -960.3088 3166.3082 -525.04128 0 490300 -525.04128 -525.04128 -3145.836 -2772.1172 -848.86687 -5816.5238 -525.04128 0 490400 -525.04129 -525.04129 1443.8626 30.777606 -14.472376 4315.2827 -525.04129 0 490500 -525.04129 -525.04129 639.56174 -117.06011 -499.34725 2535.0926 -525.04129 0 490548 -525.04129 -525.04129 630.20306 -120.75556 -503.05623 2514.421 -525.04129 0 Loop time of 3.28043 on 1 procs for 491 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 = -525.041263415 -525.041288826 -525.041288826 Force two-norm initial, final = 3.1409 2.64206 Force max component initial, final = 2.57351 1.98941 Final line search alpha, max atom move = 3.06796e-07 6.10345e-07 Iterations, force evaluations = 491 9847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5576 | 2.5576 | 2.5576 | 0.0 | 77.97 Neigh | 0.2763 | 0.2763 | 0.2763 | 0.0 | 8.42 Comm | 0.1196 | 0.1196 | 0.1196 | 0.0 | 3.65 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.0042899 | 0.0042899 | 0.0042899 | 0.0 | 0.13 Other | | 0.3225 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 795 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490548 -524.77258 -524.77258 -129971.31 -3869.7189 -85857.931 -300186.28 -524.77258 0 490600 -525.08261 -525.08261 -286905.14 273718.39 -427166.3 -707267.5 -525.08261 0 490643 -525.12304 -525.12304 83275.875 83972.327 4162.509 161692.79 -525.12304 0 Loop time of 0.58479 on 1 procs for 95 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.772575113 -525.123044527 -525.123044527 Force two-norm initial, final = 259.806 234.115 Force max component initial, final = 237.508 127.938 Final line search alpha, max atom move = 3.81654e-08 4.88281e-06 Iterations, force evaluations = 95 1791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46009 | 0.46009 | 0.46009 | 0.0 | 78.68 Neigh | 0.045187 | 0.045187 | 0.045187 | 0.0 | 7.73 Comm | 0.021315 | 0.021315 | 0.021315 | 0.0 | 3.64 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.13 Other | | 0.05743 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 133 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 : 490643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490643 -525.07074 -525.07074 301079.66 90858.237 146220.01 666160.75 -525.07074 0 490700 -525.07086 -525.07086 7469.0988 4069.2781 696.32574 17641.693 -525.07086 0 490800 -525.07087 -525.07087 7607.37 2239.0119 2639.6188 17943.479 -525.07087 0 490900 -525.07087 -525.07087 -120.97368 -601.24078 -628.51119 866.83093 -525.07087 0 490938 -525.07088 -525.07088 7595.3411 2440.8121 2438.5336 17906.678 -525.07088 0 Loop time of 2.14995 on 1 procs for 295 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.070735409 -525.070875405 -525.070875405 Force two-norm initial, final = 559.046 14.9902 Force max component initial, final = 527.052 14.1673 Final line search alpha, max atom move = 8.61634e-08 1.2207e-06 Iterations, force evaluations = 295 6316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6907 | 1.6907 | 1.6907 | 0.0 | 78.64 Neigh | 0.16187 | 0.16187 | 0.16187 | 0.0 | 7.53 Comm | 0.078137 | 0.078137 | 0.078137 | 0.0 | 3.63 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.0028389 | 0.0028389 | 0.0028389 | 0.0 | 0.13 Other | | 0.2163 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 454 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 : 490938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490938 -519.62335 -519.62335 -7584801.4 -3274240.3 -2111645.7 -17368518 -519.62335 0 491000 -526.21264 -526.21264 723184.74 284470.83 302007.17 1583076.2 -526.21264 0 491100 -526.21739 -526.21739 92368.773 53395.172 18612.689 205098.46 -526.21739 0 491200 -527.47946 -527.47946 203.81911 11126.127 -13837.238 3322.5682 -527.47946 0 491300 -527.48406 -527.48406 -153785.62 64559.203 -187793.36 -338122.69 -527.48406 0 491400 -527.48431 -527.48431 -2157.2031 -3599.0214 -559.56623 -2313.0217 -527.48431 0 491473 -527.48438 -527.48438 7396.6978 1003.2564 2443.2168 18743.62 -527.48438 0 Loop time of 3.20695 on 1 procs for 535 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -519.623350686 -527.484379867 -527.484379944 Force two-norm initial, final = 14691.4 16.3167 Force max component initial, final = 13741.5 14.8272 Final line search alpha, max atom move = 9.90027e-07 1.46793e-05 Iterations, force evaluations = 535 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.545 | 2.545 | 2.545 | 0.0 | 79.36 Neigh | 0.22237 | 0.22237 | 0.22237 | 0.0 | 6.93 Comm | 0.11586 | 0.11586 | 0.11586 | 0.0 | 3.61 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.0042393 | 0.0042393 | 0.0042393 | 0.0 | 0.13 Other | | 0.3194 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 652 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 : 491473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491473 -528.31035 -528.31035 3882849.8 1851202.3 1077229.8 8720117.3 -528.31035 0 491500 -528.56023 -528.56023 59440.174 45538.232 3979.416 128802.87 -528.56023 0 491600 -528.56212 -528.56212 -58067.53 1272.0257 -48855.495 -126619.12 -528.56212 0 491700 -528.56268 -528.56268 -43508.044 -24671.845 -11062.89 -94789.398 -528.56268 0 491800 -528.56269 -528.56269 -9914.0786 -4692.4191 -4868.315 -20181.502 -528.56269 0 491900 -528.56269 -528.56269 -9927.8551 -4698.5496 -4875.8802 -20209.136 -528.56269 0 491982 -528.56269 -528.56269 -9908.1102 -4691.6749 -4868.7299 -20163.926 -528.56269 0 Loop time of 3.14402 on 1 procs for 509 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.310347946 -528.562691522 -528.562691551 Force two-norm initial, final = 7474.25 17.5603 Force max component initial, final = 6890.49 15.9329 Final line search alpha, max atom move = 3.1253e-07 4.9795e-06 Iterations, force evaluations = 509 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.474 | 2.474 | 2.474 | 0.0 | 78.69 Neigh | 0.2488 | 0.2488 | 0.2488 | 0.0 | 7.91 Comm | 0.11417 | 0.11417 | 0.11417 | 0.0 | 3.63 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.00 Modify | 0.0039613 | 0.0039613 | 0.0039613 | 0.0 | 0.13 Other | | 0.303 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 755 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 : 491982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491982 -527.54298 -527.54298 -4144.4131 -1925.555 -3286.4961 -7221.1883 -527.54298 0 492000 -527.54298 -527.54298 -8717.1005 -4547.059 -4238.599 -17365.643 -527.54298 0 492100 -527.54307 -527.54307 16657.492 5785.6578 5534.7394 38652.079 -527.54307 0 492200 -527.5431 -527.5431 2514.7809 9.4790702 172.7426 7362.1211 -527.5431 0 492300 -527.54425 -527.54425 110.22892 173.48227 -740.80207 898.00657 -527.54425 0 492400 -527.54427 -527.54427 -9562.2692 16059.488 -24337.8 -20408.496 -527.54427 0 492489 -527.54615 -527.54615 30087.542 42297.565 -18329.795 66294.857 -527.54615 0 Loop time of 3.13342 on 1 procs for 507 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.542981074 -527.546141813 -527.546150969 Force two-norm initial, final = 6.89996 65.6795 Force max component initial, final = 5.70599 52.3444 Final line search alpha, max atom move = 2.8311e-08 1.48192e-06 Iterations, force evaluations = 507 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5391 | 2.5391 | 2.5391 | 0.0 | 81.03 Neigh | 0.16326 | 0.16326 | 0.16326 | 0.0 | 5.21 Comm | 0.11078 | 0.11078 | 0.11078 | 0.0 | 3.54 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.0042562 | 0.0042562 | 0.0042562 | 0.0 | 0.14 Other | | 0.3159 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 477 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 : 492489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492489 -524.09498 -524.09498 6915013 4352237.3 879704.69 15513097 -524.09498 0 492500 -527.74218 -527.74218 3040459 8972679.2 -6729220.6 6877918.6 -527.74218 0 492600 -528.52673 -528.52673 -1804.2301 -18555.625 17961.939 -4819.0042 -528.52673 0 492700 -528.52679 -528.52679 4556.7188 943.64825 2796.6032 9929.9051 -528.52679 0 492800 -528.52682 -528.52682 3721.7077 798.62403 2237.7886 8128.7105 -528.52682 0 492900 -528.52683 -528.52683 -3882.7167 -1581.376 -1290.1577 -8776.6165 -528.52683 0 492927 -528.52683 -528.52683 12762.831 8556.5156 1622.238 28109.74 -528.52683 0 Loop time of 2.72095 on 1 procs for 438 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -524.09498285 -528.526829446 -528.526829446 Force two-norm initial, final = 13490 23.6979 Force max component initial, final = 12250.2 22.197 Final line search alpha, max atom move = 2.42934e-08 5.39241e-07 Iterations, force evaluations = 438 8524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1979 | 2.1979 | 2.1979 | 0.0 | 80.78 Neigh | 0.14819 | 0.14819 | 0.14819 | 0.0 | 5.45 Comm | 0.096628 | 0.096628 | 0.096628 | 0.0 | 3.55 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.0036526 | 0.0036526 | 0.0036526 | 0.0 | 0.13 Other | | 0.2745 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 437 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 : 492927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492927 -512.1436 -512.1436 -29436513 -18116579 -3839670.7 -66353289 -512.1436 0 492990 -522.65678 -522.65678 88023.015 50495.323 16798.06 196775.66 -522.65678 0 Loop time of 0.387681 on 1 procs for 63 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -512.143596605 -522.656778701 -522.656778701 Force two-norm initial, final = 55454.6 180.053 Force max component initial, final = 52402.6 155.751 Final line search alpha, max atom move = 3.13502e-08 4.88281e-06 Iterations, force evaluations = 63 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30054 | 0.30054 | 0.30054 | 0.0 | 77.52 Neigh | 0.025172 | 0.025172 | 0.025172 | 0.0 | 6.49 Comm | 0.012911 | 0.012911 | 0.012911 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.12 Other | | 0.0486 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 75 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492990 -521.78119 -521.78119 69541.911 40199.993 14420.687 154005.05 -521.78119 0 493000 -521.78126 -521.78126 4438.0604 1583.3606 1503.9081 10226.912 -521.78126 0 493050 -521.78126 -521.78126 3906.9419 1268.7112 1398.2448 9053.8697 -521.78126 0 Loop time of 0.410813 on 1 procs for 60 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.781190861 -521.781261389 -521.781261389 Force two-norm initial, final = 149 8.12216 Force max component initial, final = 121.593 7.14841 Final line search alpha, max atom move = 1.70766e-07 1.2207e-06 Iterations, force evaluations = 60 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32132 | 0.32132 | 0.32132 | 0.0 | 78.22 Neigh | 0.033781 | 0.033781 | 0.033781 | 0.0 | 8.22 Comm | 0.015315 | 0.015315 | 0.015315 | 0.0 | 3.73 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.13 Other | | 0.03984 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 104 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 : 493050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493050 -521.9873 -521.9873 3589779.7 1734931.7 1003992.1 8030415.3 -521.9873 0 493100 -522.88188 -522.88188 309216.85 184673.21 60109.809 682867.53 -522.88188 0 493200 -522.88373 -522.88373 9880.1661 5827.3144 1779.0106 22034.173 -522.88373 0 493300 -522.88381 -522.88381 9032.2324 4504.5303 2231.8774 20360.29 -522.88381 0 493328 -522.88381 -522.88381 8918.54 4439.096 2207.8362 20108.688 -522.88381 0 Loop time of 1.65518 on 1 procs for 278 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 = -521.987300159 -522.883810753 -522.883810753 Force two-norm initial, final = 7091.3 24.0371 Force max component initial, final = 6340.35 15.8767 Final line search alpha, max atom move = 1.53773e-07 2.44141e-06 Iterations, force evaluations = 278 5191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2585 | 1.2585 | 1.2585 | 0.0 | 76.03 Neigh | 0.17454 | 0.17454 | 0.17454 | 0.0 | 10.54 Comm | 0.062768 | 0.062768 | 0.062768 | 0.0 | 3.79 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.00211 | 0.00211 | 0.00211 | 0.0 | 0.13 Other | | 0.1572 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 540 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 : 493328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493328 -521.71831 -521.71831 7316.5599 4022.3649 1837.3484 16089.966 -521.71831 0 493400 -521.71832 -521.71832 5008.5129 2654.2299 1378.7745 10992.534 -521.71832 0 493500 -521.71833 -521.71833 3391.6919 1701.9761 1053.107 7419.9927 -521.71833 0 493600 -521.71833 -521.71833 4499.5094 2361.4729 1271.1872 9865.8682 -521.71833 0 493700 -521.71834 -521.71834 5279.2239 2827.6129 1423.2817 11586.777 -521.71834 0 493798 -521.71837 -521.71837 5304.6608 2865.4758 1412.2003 11636.306 -521.71837 0 Loop time of 3.25854 on 1 procs for 470 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.718312214 -521.718373905 -521.718373905 Force two-norm initial, final = 19.478 9.94319 Force max component initial, final = 12.7039 9.18747 Final line search alpha, max atom move = 1.32716e-07 1.21932e-06 Iterations, force evaluations = 470 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5199 | 2.5199 | 2.5199 | 0.0 | 77.33 Neigh | 0.29014 | 0.29014 | 0.29014 | 0.0 | 8.90 Comm | 0.12301 | 0.12301 | 0.12301 | 0.0 | 3.77 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.00 Modify | 0.0041661 | 0.0041661 | 0.0041661 | 0.0 | 0.13 Other | | 0.3213 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 864 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 : 493798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493798 -521.65432 -521.65432 7888.7658 4075.8259 2071.3757 17519.096 -521.65432 0 493800 -521.65432 -521.65432 5052.548 2393.5434 1508.6544 11255.446 -521.65432 0 493900 -521.65435 -521.65435 803.68977 -124.29386 661.33403 1874.0291 -521.65435 0 494000 -521.65438 -521.65438 4819.575 2260.2845 1453.3424 10745.098 -521.65438 0 494100 -521.65438 -521.65438 4811.4984 2255.8774 1451.0367 10727.581 -521.65438 0 494119 -521.65438 -521.65438 4822.1669 2262.2415 1453.0872 10751.172 -521.65438 0 Loop time of 2.33946 on 1 procs for 321 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 = -521.654323993 -521.654384532 -521.654384532 Force two-norm initial, final = 14.4379 9.02772 Force max component initial, final = 13.8323 8.48864 Final line search alpha, max atom move = 1.43804e-07 1.2207e-06 Iterations, force evaluations = 321 7249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8097 | 1.8097 | 1.8097 | 0.0 | 77.36 Neigh | 0.20983 | 0.20983 | 0.20983 | 0.0 | 8.97 Comm | 0.087369 | 0.087369 | 0.087369 | 0.0 | 3.73 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.00 Modify | 0.0030639 | 0.0030639 | 0.0030639 | 0.0 | 0.13 Other | | 0.2294 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 644 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 : 494119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494119 -516.2016 -516.2016 -5803106.3 -8318958.7 -5508668 -3581692.3 -516.2016 0 494200 -523.12478 -523.12478 -254.2044 20730.667 25889.194 -47382.474 -523.12478 0 494300 -523.13033 -523.13033 88724.75 72665.681 42884.143 150624.43 -523.13033 0 494400 -523.13556 -523.13556 9780.7527 26050.224 27022.772 -23730.738 -523.13556 0 494455 -523.13704 -523.13704 69229.481 60815.203 38539.815 108333.43 -523.13704 0 Loop time of 2.00443 on 1 procs for 336 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 = -516.201597383 -523.137043398 -523.137043398 Force two-norm initial, final = 8567.12 176.845 Force max component initial, final = 6568.3 84.293 Final line search alpha, max atom move = 5.79267e-08 4.88281e-06 Iterations, force evaluations = 336 6311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5777 | 1.5777 | 1.5777 | 0.0 | 78.71 Neigh | 0.15121 | 0.15121 | 0.15121 | 0.0 | 7.54 Comm | 0.07351 | 0.07351 | 0.07351 | 0.0 | 3.67 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.0026069 | 0.0026069 | 0.0026069 | 0.0 | 0.13 Other | | 0.1993 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 460 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 : 494455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494455 -523.02914 -523.02914 69592.644 60879.739 38628.978 109269.21 -523.02914 0 494500 -523.03325 -523.03325 82829.329 68439.262 40898.019 139150.71 -523.03325 0 494600 -523.0444 -523.0444 111024.85 84364.488 45527.983 203182.09 -523.0444 0 494700 -523.05041 -523.05041 127116.92 92971.855 48191.398 240187.5 -523.05041 0 494800 -523.4381 -523.4381 51599.764 45905.624 28477.408 80416.259 -523.4381 0 494900 -523.43936 -523.43936 61055.322 51239.76 30208.712 101717.49 -523.43936 0 494993 -523.44034 -523.44034 1399.0956 15963.869 18368.525 -30135.107 -523.44034 0 Loop time of 3.09527 on 1 procs for 538 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.029139165 -523.440334106 -523.440335103 Force two-norm initial, final = 177.175 31.3977 Force max component initial, final = 85.2253 23.5902 Final line search alpha, max atom move = 1.11291e-07 2.62537e-06 Iterations, force evaluations = 538 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4522 | 2.4522 | 2.4522 | 0.0 | 79.23 Neigh | 0.21705 | 0.21705 | 0.21705 | 0.0 | 7.01 Comm | 0.11346 | 0.11346 | 0.11346 | 0.0 | 3.67 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.0040681 | 0.0040681 | 0.0040681 | 0.0 | 0.13 Other | | 0.3084 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 672 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 : 494993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494993 -520.20019 -520.20019 -22378326 -1183730.7 -14491292 -51459955 -520.20019 0 495000 -523.38614 -523.38614 156276.09 23121.867 128321.66 317384.73 -523.38614 0 495100 -524.37911 -524.37911 30652.379 33616.857 21439.513 36900.768 -524.37911 0 495200 -524.38332 -524.38332 21335.533 28119.544 16615.083 19271.971 -524.38332 0 495300 -524.38684 -524.38684 5626.4259 16167.257 17200.38 -16488.359 -524.38684 0 495400 -524.41748 -524.41748 -20940.913 -825.52634 6504.7473 -68501.96 -524.41748 0 495500 -524.41779 -524.41779 53642.927 38603.444 25152.445 97172.893 -524.41779 0 495551 -524.41794 -524.41794 33185.494 27760.961 20004.072 51791.449 -524.41794 0 Loop time of 3.08528 on 1 procs for 558 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -520.200190916 -524.417935394 -524.417938339 Force two-norm initial, final = 43925.9 51.0223 Force max component initial, final = 40243.6 40.6427 Final line search alpha, max atom move = 5.35297e-08 2.17559e-06 Iterations, force evaluations = 558 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4956 | 2.4956 | 2.4956 | 0.0 | 80.89 Neigh | 0.15952 | 0.15952 | 0.15952 | 0.0 | 5.17 Comm | 0.11065 | 0.11065 | 0.11065 | 0.0 | 3.59 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.00 Modify | 0.0048077 | 0.0048077 | 0.0048077 | 0.0 | 0.16 Other | | 0.3146 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 492 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 : 495551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495551 -523.23237 -523.23237 24389.364 27045.769 14136.044 31986.277 -523.23237 0 495600 -523.23281 -523.23281 69824.46 53993.446 22953.613 132526.32 -523.23281 0 495700 -523.23427 -523.23427 41167.318 37114.614 16904.974 69482.365 -523.23427 0 495800 -523.23635 -523.23635 103292.32 73870.512 28767.25 207239.19 -523.23635 0 495900 -523.23954 -523.23954 24008.55 26262.975 12921.343 32841.331 -523.23954 0 496000 -523.24001 -523.24001 -506.62904 11615.987 8096.366 -21232.24 -523.24001 0 496100 -523.24099 -523.24099 16580.129 21375.955 11539.451 16824.98 -523.24099 0 496104 -523.241 -523.241 13311.801 19423.452 10894.625 9617.3246 -523.241 0 Loop time of 3.17999 on 1 procs for 553 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.232371524 -523.24100002 -523.241001008 Force two-norm initial, final = 38.0246 29.17 Force max component initial, final = 25.0862 15.2353 Final line search alpha, max atom move = 7.24478e-08 1.10376e-06 Iterations, force evaluations = 553 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.572 | 2.572 | 2.572 | 0.0 | 80.88 Neigh | 0.15688 | 0.15688 | 0.15688 | 0.0 | 4.93 Comm | 0.1244 | 0.1244 | 0.1244 | 0.0 | 3.91 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.0040815 | 0.0040815 | 0.0040815 | 0.0 | 0.13 Other | | 0.3225 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 470 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 : 496104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496104 -523.69666 -523.69666 4626866.9 450992.36 3013915.7 10415693 -523.69666 0 496200 -525.01291 -525.01291 1962.8266 2157.1049 -217.95533 3949.3301 -525.01291 0 496300 -525.01356 -525.01356 -59950.893 -35893.893 -7896.3841 -136062.4 -525.01356 0 496400 -525.01483 -525.01483 -3193.8741 529.30747 4031.2769 -14142.207 -525.01483 0 496500 -525.01719 -525.01719 29422.508 17649.658 12514.086 58103.781 -525.01719 0 496504 -525.01719 -525.01719 29421.772 17649.23 12513.891 58102.195 -525.01719 0 Loop time of 2.33076 on 1 procs for 400 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 = -523.696663646 -525.017185727 -525.017185727 Force two-norm initial, final = 8947.4 51.6006 Force max component initial, final = 8173.3 45.5695 Final line search alpha, max atom move = 1.07151e-07 4.88281e-06 Iterations, force evaluations = 400 7290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8369 | 1.8369 | 1.8369 | 0.0 | 78.81 Neigh | 0.17909 | 0.17909 | 0.17909 | 0.0 | 7.68 Comm | 0.084861 | 0.084861 | 0.084861 | 0.0 | 3.64 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.0029376 | 0.0029376 | 0.0029376 | 0.0 | 0.13 Other | | 0.2269 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 538 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 : 496504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496504 -522.92631 -522.92631 -28504.045 24931.939 -25415.052 -85029.022 -522.92631 0 496600 -522.93185 -522.93185 17902.888 64779.846 -27818.33 16747.148 -522.93185 0 496700 -525.522 -525.522 771285.45 -271244.57 896575.71 1688525.2 -525.522 0 496800 -525.53606 -525.53606 -994.88062 5964.9198 9036.4247 -17985.986 -525.53606 0 496867 -525.53635 -525.53635 19441.533 3812.8516 26985.729 27526.02 -525.53635 0 Loop time of 1.99716 on 1 procs for 363 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 = -522.926314389 -525.536350963 -525.536350963 Force two-norm initial, final = 81.6531 32.2301 Force max component initial, final = 66.6981 21.6126 Final line search alpha, max atom move = 1.12962e-07 2.44141e-06 Iterations, force evaluations = 363 6351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6003 | 1.6003 | 1.6003 | 0.0 | 80.13 Neigh | 0.12481 | 0.12481 | 0.12481 | 0.0 | 6.25 Comm | 0.071217 | 0.071217 | 0.071217 | 0.0 | 3.57 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.0026093 | 0.0026093 | 0.0026093 | 0.0 | 0.13 Other | | 0.1981 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 373 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 : 496867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496867 -524.78074 -524.78074 6160941.8 1209337.5 6260266.1 11013222 -524.78074 0 496900 -527.59519 -527.59519 1803837.4 790904.26 1477342.3 3143265.7 -527.59519 0 497000 -527.66278 -527.66278 -13430.745 -2849.6116 -11020.923 -26421.701 -527.66278 0 497100 -527.66288 -527.66288 6945.2413 3349.5691 -2230.5041 19716.659 -527.66288 0 497125 -527.66289 -527.66289 10976.715 7942.4791 784.87885 24202.786 -527.66289 0 Loop time of 1.44082 on 1 procs for 258 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 = -524.780742189 -527.662887988 -527.662887988 Force two-norm initial, final = 10334.6 20.2246 Force max component initial, final = 8641.68 18.9992 Final line search alpha, max atom move = 1.285e-07 2.44141e-06 Iterations, force evaluations = 258 4689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1666 | 1.1666 | 1.1666 | 0.0 | 80.97 Neigh | 0.077122 | 0.077122 | 0.077122 | 0.0 | 5.35 Comm | 0.05065 | 0.05065 | 0.05065 | 0.0 | 3.52 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.0018444 | 0.0018444 | 0.0018444 | 0.0 | 0.13 Other | | 0.1446 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 232 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 : 497125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497125 -524.36128 -524.36128 -1075791.1 -129475.41 -662501.18 -2435396.6 -524.36128 0 497200 -524.64317 -524.64317 4729.3834 14355.407 4539.2964 -4706.5532 -524.64317 0 497300 -524.64432 -524.64432 54889.698 -41155.499 95814.692 110009.9 -524.64432 0 497400 -524.64497 -524.64497 23719.963 16509.6 15573.817 39076.47 -524.64497 0 497500 -524.64516 -524.64516 695.37993 6060.8015 7827.5121 -11802.174 -524.64516 0 497600 -524.64526 -524.64526 781.78129 6070.1555 7844.4265 -11569.238 -524.64526 0 497675 -524.64533 -524.64533 7825.8066 9567.677 9893.1545 4016.5885 -524.64533 0 Loop time of 3.2545 on 1 procs for 550 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.361284207 -524.645327643 -524.64532801 Force two-norm initial, final = 2088.23 11.5682 Force max component initial, final = 1911.67 7.7665 Final line search alpha, max atom move = 4.52705e-08 3.51594e-07 Iterations, force evaluations = 550 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6445 | 2.6445 | 2.6445 | 0.0 | 81.26 Neigh | 0.16767 | 0.16767 | 0.16767 | 0.0 | 5.15 Comm | 0.11072 | 0.11072 | 0.11072 | 0.0 | 3.40 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.0040522 | 0.0040522 | 0.0040522 | 0.0 | 0.12 Other | | 0.3274 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 489 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 : 497675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497675 -519.85872 -519.85872 22084271 3372848.6 13693828 49186135 -519.85872 0 497700 -522.94671 -522.94671 109373.45 52288.589 44027.545 231804.21 -522.94671 0 497800 -522.94735 -522.94735 26242.557 -9422.0716 41890.915 46258.826 -522.94735 0 497900 -522.94743 -522.94743 22927.473 26750.422 4422.9784 37609.019 -522.94743 0 498000 -522.94757 -522.94757 107710.22 48852.252 48563.727 225714.69 -522.94757 0 498099 -522.94768 -522.94768 33595.439 18713.457 20398.313 61674.548 -522.94768 0 Loop time of 2.73749 on 1 procs for 424 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 = -519.858719542 -522.947675939 -522.947675939 Force two-norm initial, final = 41488.7 55.4864 Force max component initial, final = 38616.3 48.4225 Final line search alpha, max atom move = 5.04189e-08 2.44141e-06 Iterations, force evaluations = 424 8672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1596 | 2.1596 | 2.1596 | 0.0 | 78.89 Neigh | 0.2037 | 0.2037 | 0.2037 | 0.0 | 7.44 Comm | 0.099764 | 0.099764 | 0.099764 | 0.0 | 3.64 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.0035734 | 0.0035734 | 0.0035734 | 0.0 | 0.13 Other | | 0.2708 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 594 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 : 498099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498099 -524.3414 -524.3414 22903.526 17168.119 13567.454 37975.005 -524.3414 0 498100 -524.3414 -524.3414 22147.348 16788.081 13348.798 36305.165 -524.3414 0 498200 -524.34281 -524.34281 42161.499 23800.411 21676.97 81007.116 -524.34281 0 498300 -524.34981 -524.34981 14371.123 10210.6 10341.308 22561.461 -524.34981 0 498400 -524.3499 -524.3499 -3209.0813 13131.044 -6241.932 -16516.355 -524.3499 0 498500 -524.35039 -524.35039 -4108.1592 -12260.304 17204.925 -17269.099 -524.35039 0 498600 -524.35063 -524.35063 14600.517 4672.0076 15300.418 23829.127 -524.35063 0 498636 -524.35071 -524.35071 18766.965 13948.772 9578.4824 32773.64 -524.35071 0 Loop time of 3.12593 on 1 procs for 537 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.341398381 -524.350713593 -524.350713593 Force two-norm initial, final = 34.5891 29.1305 Force max component initial, final = 29.8165 25.7656 Final line search alpha, max atom move = 9.47538e-08 2.44139e-06 Iterations, force evaluations = 537 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5353 | 2.5353 | 2.5353 | 0.0 | 81.10 Neigh | 0.15948 | 0.15948 | 0.15948 | 0.0 | 5.10 Comm | 0.11059 | 0.11059 | 0.11059 | 0.0 | 3.54 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.0041714 | 0.0041714 | 0.0041714 | 0.0 | 0.13 Other | | 0.3163 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 466 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 : 498636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498636 -524.27572 -524.27572 19087.939 14163.59 9603.9322 33496.296 -524.27572 0 498700 -524.27578 -524.27578 13599.869 10515.833 8842.0526 21441.723 -524.27578 0 498800 -524.27711 -524.27711 30784.728 19351.582 13026.008 59976.596 -524.27711 0 498900 -524.28756 -524.28756 3243.3741 179.75089 3218.0149 6332.3566 -524.28756 0 499000 -524.28863 -524.28863 2082.7639 -1417.4315 3661.0517 4004.6716 -524.28863 0 499100 -524.28879 -524.28879 2408.9704 19.190375 2464.1573 4743.5636 -524.28879 0 499157 -524.28889 -524.28889 -4448.7556 -5373.9281 2316.7239 -10289.062 -524.28889 0 Loop time of 3.10441 on 1 procs for 521 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.275723097 -524.288886847 -524.28888757 Force two-norm initial, final = 29.7145 11.4646 Force max component initial, final = 26.3301 8.10868 Final line search alpha, max atom move = 2.48741e-07 2.01696e-06 Iterations, force evaluations = 521 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5186 | 2.5186 | 2.5186 | 0.0 | 81.13 Neigh | 0.15966 | 0.15966 | 0.15966 | 0.0 | 5.14 Comm | 0.10934 | 0.10934 | 0.10934 | 0.0 | 3.52 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.00 Modify | 0.0041668 | 0.0041668 | 0.0041668 | 0.0 | 0.13 Other | | 0.3125 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 475 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 : 499157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499157 -524.24604 -524.24604 -4318.868 -5361.369 2306.3046 -9901.5395 -524.24604 0 499200 -524.24606 -524.24606 7220.9837 10441.174 -3906.5212 15128.298 -524.24606 0 499287 -524.24608 -524.24608 10618.085 7314.7502 1710.999 22828.506 -524.24608 0 Loop time of 0.864099 on 1 procs for 130 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 = -524.246040403 -524.246082986 -524.246082986 Force two-norm initial, final = 11.2663 19.4928 Force max component initial, final = 7.80205 17.9881 Final line search alpha, max atom move = 1.35724e-07 2.44141e-06 Iterations, force evaluations = 130 2663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67852 | 0.67852 | 0.67852 | 0.0 | 78.52 Neigh | 0.067483 | 0.067483 | 0.067483 | 0.0 | 7.81 Comm | 0.031605 | 0.031605 | 0.031605 | 0.0 | 3.66 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.13 Other | | 0.08531 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 193 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499287 -522.5089 -522.5089 -20228927 -48252404 -204914.11 -12229463 -522.5089 0 499300 -525.27878 -525.27878 -303294.79 -661583.01 67744.705 -316046.06 -525.27878 0 499400 -525.28092 -525.28092 11169.149 6669.5359 3638.9537 23198.958 -525.28092 0 499415 -525.28092 -525.28092 11126.001 6643.1831 3627.2004 23107.621 -525.28092 0 Loop time of 0.771782 on 1 procs for 128 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.508897415 -525.2809163 -525.2809163 Force two-norm initial, final = 39724.6 20.5144 Force max component initial, final = 38021.3 18.2038 Final line search alpha, max atom move = 1.34115e-07 2.4414e-06 Iterations, force evaluations = 128 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60714 | 0.60714 | 0.60714 | 0.0 | 78.67 Neigh | 0.061125 | 0.061125 | 0.061125 | 0.0 | 7.92 Comm | 0.027919 | 0.027919 | 0.027919 | 0.0 | 3.62 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.13 Other | | 0.07458 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 179 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 : 499415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499415 -524.2524 -524.2524 10789.042 6103.3612 3762.3675 22501.397 -524.2524 0 499500 -524.25245 -524.25245 3901.0737 667.36427 3579.4742 7456.3825 -524.25245 0 499524 -524.25245 -524.25245 3637.8834 538.56777 3499.3112 6875.7714 -524.25245 0 Loop time of 0.73917 on 1 procs for 109 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 = -524.252404244 -524.252446922 -524.252446922 Force two-norm initial, final = 18.8965 7.18919 Force max component initial, final = 17.727 5.41689 Final line search alpha, max atom move = 2.25351e-07 1.2207e-06 Iterations, force evaluations = 109 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58311 | 0.58311 | 0.58311 | 0.0 | 78.89 Neigh | 0.056692 | 0.056692 | 0.056692 | 0.0 | 7.67 Comm | 0.026658 | 0.026658 | 0.026658 | 0.0 | 3.61 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.12 Other | | 0.07179 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 166 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499524 -524.30217 -524.30217 3444.5991 493.87726 3457.9753 6381.9449 -524.30217 0 499555 -524.30218 -524.30218 17560.393 8552.3276 6649.0689 37479.784 -524.30218 0 Loop time of 0.195503 on 1 procs for 31 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 = -524.302169504 -524.302178924 -524.302178924 Force two-norm initial, final = 6.84776 30.9643 Force max component initial, final = 5.02784 29.5275 Final line search alpha, max atom move = 8.26825e-08 2.44141e-06 Iterations, force evaluations = 31 619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15864 | 0.15864 | 0.15864 | 0.0 | 81.14 Neigh | 0.0098603 | 0.0098603 | 0.0098603 | 0.0 | 5.04 Comm | 0.0070615 | 0.0070615 | 0.0070615 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.13 Other | | 0.01968 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 28 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499555 -524.38414 -524.38414 17203.365 8372.7368 6552.111 36685.246 -524.38414 0 499600 -524.38421 -524.38421 -1380.7372 -536.38268 688.88075 -4294.7098 -524.38421 0 499700 -524.38446 -524.38446 3763.569 1257.322 2868.9922 7164.3928 -524.38446 0 499800 -524.38447 -524.38447 3019.3763 1157.6616 2385.3689 5515.0984 -524.38447 0 499900 -524.38449 -524.38449 4115.42 441.22236 3917.9248 7987.1127 -524.38449 0 500000 -524.38462 -524.38462 3695.0786 1855.1694 2191.0794 7038.987 -524.38462 0 500028 -524.38462 -524.38462 17156.751 8645.8438 6095.2047 36729.205 -524.38462 0 Loop time of 3.31493 on 1 procs for 473 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.384138584 -524.384624583 -524.384624583 Force two-norm initial, final = 30.3114 30.3031 Force max component initial, final = 28.9015 28.9376 Final line search alpha, max atom move = 8.43679e-08 2.44141e-06 Iterations, force evaluations = 473 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6239 | 2.6239 | 2.6239 | 0.0 | 79.15 Neigh | 0.24036 | 0.24036 | 0.24036 | 0.0 | 7.25 Comm | 0.11973 | 0.11973 | 0.11973 | 0.0 | 3.61 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.0044112 | 0.0044112 | 0.0044112 | 0.0 | 0.13 Other | | 0.3265 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 686 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 : 500028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500028 -524.49474 -524.49474 16788.817 8616.1485 5977.4708 35772.831 -524.49474 0 500100 -524.49485 -524.49485 -11330.816 -4166.7194 -3611.3007 -26214.428 -524.49485 0 500200 -524.49488 -524.49488 2944.4389 1685.6309 1862.5797 5285.1061 -524.49488 0 500300 -524.49515 -524.49515 1982.9695 -3631.951 6148.063 3432.7966 -524.49515 0 500400 -524.49519 -524.49519 5549.4486 -1507.549 6855.3018 11300.593 -524.49519 0 500500 -524.49523 -524.49523 53510.195 -11384.058 55353.208 116561.44 -524.49523 0 500512 -524.49527 -524.49527 -2591.8446 -11703.546 11007.81 -7079.7983 -524.49527 0 Loop time of 3.16272 on 1 procs for 484 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.494743236 -524.495270357 -524.495270754 Force two-norm initial, final = 29.5515 19.1065 Force max component initial, final = 28.1845 9.22149 Final line search alpha, max atom move = 1.62771e-07 1.50099e-06 Iterations, force evaluations = 484 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5007 | 2.5007 | 2.5007 | 0.0 | 79.07 Neigh | 0.23226 | 0.23226 | 0.23226 | 0.0 | 7.34 Comm | 0.11482 | 0.11482 | 0.11482 | 0.0 | 3.63 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.0040669 | 0.0040669 | 0.0040669 | 0.0 | 0.13 Other | | 0.3108 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 680 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 : 500512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500512 -524.41965 -524.41965 -93161.154 -89960.694 -127325.63 -62197.135 -524.41965 0 500600 -524.68053 -524.68053 2082.2254 -53138.953 -1808.0253 61193.654 -524.68053 0 500700 -525.50456 -525.50456 21782.456 39553.347 -13980.854 39774.873 -525.50456 0 500800 -525.5816 -525.5816 76454.434 -50280.267 -163370.13 443013.7 -525.5816 0 500900 -525.58506 -525.58506 18666.087 9425.9689 4455.8151 42116.477 -525.58506 0 501000 -525.5851 -525.5851 13602.515 2641.3407 7370.7609 30795.444 -525.5851 0 501058 -525.58512 -525.58512 4002.1785 292.42049 2095.6576 9618.4573 -525.58512 0 Loop time of 3.29926 on 1 procs for 546 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.419649642 -525.585116125 -525.585116217 Force two-norm initial, final = 134.389 8.44358 Force max component initial, final = 100.324 7.57243 Final line search alpha, max atom move = 7.43805e-08 5.63241e-07 Iterations, force evaluations = 546 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6143 | 2.6143 | 2.6143 | 0.0 | 79.24 Neigh | 0.23706 | 0.23706 | 0.23706 | 0.0 | 7.19 Comm | 0.1184 | 0.1184 | 0.1184 | 0.0 | 3.59 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.0043843 | 0.0043843 | 0.0043843 | 0.0 | 0.13 Other | | 0.325 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 679 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 : 501058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501058 -516.68782 -516.68782 -5373749.5 -1719886.3 -11536206 -2865156.4 -516.68782 0 501100 -525.9622 -525.9622 -219587.52 -217337.8 -114358.41 -327066.35 -525.9622 0 501200 -525.96347 -525.96347 42012.851 21596.969 24269.23 80172.353 -525.96347 0 501256 -525.96379 -525.96379 34620.214 27594.721 -31166.587 107432.51 -525.96379 0 Loop time of 1.12814 on 1 procs for 198 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 = -516.687815098 -525.963785245 -525.963785245 Force two-norm initial, final = 12346.6 93.6379 Force max component initial, final = 9084.8 84.5204 Final line search alpha, max atom move = 5.77708e-08 4.88281e-06 Iterations, force evaluations = 198 3403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89142 | 0.89142 | 0.89142 | 0.0 | 79.02 Neigh | 0.083978 | 0.083978 | 0.083978 | 0.0 | 7.44 Comm | 0.040786 | 0.040786 | 0.040786 | 0.0 | 3.62 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.0014505 | 0.0014505 | 0.0014505 | 0.0 | 0.13 Other | | 0.1105 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 235 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501256 -524.91269 -524.91269 62028.694 38525.009 18650.81 128910.26 -524.91269 0 501300 -524.91272 -524.91272 3357.4675 7704.0882 2806.2704 -437.95612 -524.91272 0 501348 -524.91274 -524.91274 14382.915 15796.587 3595.2097 23756.949 -524.91274 0 Loop time of 0.583985 on 1 procs for 92 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.912685674 -524.912738455 -524.912738455 Force two-norm initial, final = 108.334 23.1422 Force max component initial, final = 101.432 18.6931 Final line search alpha, max atom move = 1.30604e-07 2.44139e-06 Iterations, force evaluations = 92 1771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47256 | 0.47256 | 0.47256 | 0.0 | 80.92 Neigh | 0.030839 | 0.030839 | 0.030839 | 0.0 | 5.28 Comm | 0.020478 | 0.020478 | 0.020478 | 0.0 | 3.51 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.13 Other | | 0.05935 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 90 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 : 501348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501348 -525.0551 -525.0551 14045.507 16127.395 3595.266 22413.859 -525.0551 0 501400 -525.0554 -525.0554 98203.061 43698.536 42124.324 208786.32 -525.0554 0 501500 -525.05555 -525.05555 16393.833 -7294.3502 27918.172 28557.678 -525.05555 0 501600 -525.06264 -525.06264 -8.1985742 1442.0775 493.36224 -1960.0354 -525.06264 0 501660 -525.06313 -525.06313 3672.1327 4849.7752 -509.17658 6675.7995 -525.06313 0 Loop time of 1.97329 on 1 procs for 312 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 = -525.055100768 -525.0631291 -525.0631291 Force two-norm initial, final = 22.4453 7.03406 Force max component initial, final = 17.6363 5.26482 Final line search alpha, max atom move = 2.31858e-07 1.22069e-06 Iterations, force evaluations = 312 5881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5955 | 1.5955 | 1.5955 | 0.0 | 80.85 Neigh | 0.11252 | 0.11252 | 0.11252 | 0.0 | 5.70 Comm | 0.068448 | 0.068448 | 0.068448 | 0.0 | 3.47 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.0025959 | 0.0025959 | 0.0025959 | 0.0 | 0.13 Other | | 0.1942 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 319 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501660 -525.19556 -525.19556 3138.3251 4927.2485 -526.49227 5014.2191 -525.19556 0 501700 -525.19558 -525.19558 20714.086 10734.876 7609.4653 43797.917 -525.19558 0 501800 -525.1956 -525.1956 5382.8676 2309.0837 3816.678 10022.841 -525.1956 0 501900 -525.19643 -525.19643 3164.701 -1965.8917 5355.2884 6104.7062 -525.19643 0 501905 -525.19643 -525.19643 3163.8272 -1966.2916 5354.9949 6102.7783 -525.19643 0 Loop time of 1.58098 on 1 procs for 245 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 = -525.195564066 -525.196428715 -525.196428715 Force two-norm initial, final = 6.18512 9.3663 Force max component initial, final = 3.95344 4.81314 Final line search alpha, max atom move = 2.53615e-07 1.22068e-06 Iterations, force evaluations = 245 4937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2649 | 1.2649 | 1.2649 | 0.0 | 80.01 Neigh | 0.10543 | 0.10543 | 0.10543 | 0.0 | 6.67 Comm | 0.055669 | 0.055669 | 0.055669 | 0.0 | 3.52 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.0019579 | 0.0019579 | 0.0019579 | 0.0 | 0.12 Other | | 0.153 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 311 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 : 501905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501905 -525.3195 -525.3195 23159.154 12216.631 5518.8163 51742.015 -525.3195 0 502000 -525.3201 -525.3201 -21223.501 -24501.452 6942.6042 -46111.654 -525.3201 0 502100 -525.32078 -525.32078 3726.26 -6762.0796 9962.7873 7978.0723 -525.32078 0 502200 -525.32098 -525.32098 14084.241 7753.7591 4720.2433 29778.721 -525.32098 0 502300 -525.32112 -525.32112 6812.3913 5887.419 835.37109 13714.384 -525.32112 0 502400 -525.32264 -525.32264 -531.66573 -31720.303 26881.527 3243.7788 -525.32264 0 502420 -525.32329 -525.32329 229170.53 90683.379 90825.545 506002.66 -525.32329 0 Loop time of 3.2389 on 1 procs for 515 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.319496156 -525.323288078 -525.323289616 Force two-norm initial, final = 44.33 420.794 Force max component initial, final = 40.8079 399.424 Final line search alpha, max atom move = 2.4153e-08 9.64728e-06 Iterations, force evaluations = 515 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5711 | 2.5711 | 2.5711 | 0.0 | 79.38 Neigh | 0.23718 | 0.23718 | 0.23718 | 0.0 | 7.32 Comm | 0.11462 | 0.11462 | 0.11462 | 0.0 | 3.54 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.00 Modify | 0.0041113 | 0.0041113 | 0.0041113 | 0.0 | 0.13 Other | | 0.3118 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 698 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 : 502420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502420 -522.31595 -522.31595 -6044794.2 -3146155.1 2130493.4 -17118721 -522.31595 0 502500 -523.21331 -523.21331 123197.92 -15491.832 8083.7045 377001.88 -523.21331 0 502526 -523.21341 -523.21341 12349.872 -6952.1442 -289.08499 44290.845 -523.21341 0 Loop time of 0.622868 on 1 procs for 106 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 = -522.315950189 -523.213408506 -523.213408506 Force two-norm initial, final = 14747.6 39.3562 Force max component initial, final = 13513.6 34.966 Final line search alpha, max atom move = 6.98224e-08 2.44141e-06 Iterations, force evaluations = 106 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48041 | 0.48041 | 0.48041 | 0.0 | 77.13 Neigh | 0.060422 | 0.060422 | 0.060422 | 0.0 | 9.70 Comm | 0.022734 | 0.022734 | 0.022734 | 0.0 | 3.65 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.12 Other | | 0.05849 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 178 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 : 502526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502526 -525.50077 -525.50077 34050.28 16072.092 9642.8681 76435.881 -525.50077 0 502600 -525.50078 -525.50078 7800.1244 4469.0243 563.14832 18368.201 -525.50078 0 502700 -525.5008 -525.5008 3834.2288 974.84154 869.58796 9658.2569 -525.5008 0 502800 -525.50431 -525.50431 52293.464 -34951.233 74050.833 117780.79 -525.50431 0 502900 -525.50451 -525.50451 2606.6506 5261.0618 -3304.2788 5863.169 -525.50451 0 503000 -525.50451 -525.50451 -4101.9669 -5346.6253 2047.8344 -9007.1097 -525.50451 0 503007 -525.50452 -525.50452 13428.641 15107.06 -4496.6771 29675.539 -525.50452 0 Loop time of 3.3262 on 1 procs for 481 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.500774538 -525.504515102 -525.504515123 Force two-norm initial, final = 63.9711 27.7263 Force max component initial, final = 60.3414 23.4165 Final line search alpha, max atom move = 9.31707e-08 2.18174e-06 Iterations, force evaluations = 481 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6616 | 2.6616 | 2.6616 | 0.0 | 80.02 Neigh | 0.19177 | 0.19177 | 0.19177 | 0.0 | 5.77 Comm | 0.12259 | 0.12259 | 0.12259 | 0.0 | 3.69 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.00 Modify | 0.0042739 | 0.0042739 | 0.0042739 | 0.0 | 0.13 Other | | 0.3459 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 538 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 : 503007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503007 -525.56022 -525.56022 13019.239 14848.858 -4450.3081 28659.167 -525.56022 0 503100 -525.56024 -525.56024 3561.8428 2756.3387 245.21983 7683.9699 -525.56024 0 503200 -525.56025 -525.56025 13914.603 -10296.878 21047.033 30993.653 -525.56025 0 503300 -525.56027 -525.56027 4389.2887 -180.38495 3793.6243 9554.6268 -525.56027 0 503400 -525.56068 -525.56068 48386.465 13214.596 25949.003 105995.8 -525.56068 0 503473 -525.5607 -525.5607 11080.346 4590.4971 4348.717 24301.823 -525.5607 0 Loop time of 3.41727 on 1 procs for 466 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.560219463 -525.560704789 -525.560704894 Force two-norm initial, final = 26.9738 20.2328 Force max component initial, final = 22.6193 19.1807 Final line search alpha, max atom move = 5.86549e-07 1.12504e-05 Iterations, force evaluations = 466 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7151 | 2.7151 | 2.7151 | 0.0 | 79.45 Neigh | 0.2357 | 0.2357 | 0.2357 | 0.0 | 6.90 Comm | 0.12332 | 0.12332 | 0.12332 | 0.0 | 3.61 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.0044322 | 0.0044322 | 0.0044322 | 0.0 | 0.13 Other | | 0.3386 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 661 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 : 503473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503473 -525.59069 -525.59069 10736.073 4234.8844 4366.2313 23607.102 -525.59069 0 503500 -525.59069 -525.59069 15330.647 8331.3919 3876.1557 33784.394 -525.59069 0 503600 -525.59071 -525.59071 3835.8505 1958.5129 1120.9507 8428.0878 -525.59071 0 503700 -525.59089 -525.59089 4384.5725 -1311.503 4122.7357 10342.485 -525.59089 0 503800 -525.59092 -525.59092 -15374.192 -7214.201 -5256.5755 -33651.799 -525.59092 0 503857 -525.59092 -525.59092 3658.0586 2985.9373 -69.54709 8057.7857 -525.59092 0 Loop time of 2.73709 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 = -525.590687461 -525.590923956 -525.590923956 Force two-norm initial, final = 19.6795 7.19603 Force max component initial, final = 18.6325 6.35984 Final line search alpha, max atom move = 1.91939e-07 1.2207e-06 Iterations, force evaluations = 384 8350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1809 | 2.1809 | 2.1809 | 0.0 | 79.68 Neigh | 0.18617 | 0.18617 | 0.18617 | 0.0 | 6.80 Comm | 0.097137 | 0.097137 | 0.097137 | 0.0 | 3.55 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.0034952 | 0.0034952 | 0.0034952 | 0.0 | 0.13 Other | | 0.2693 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 538 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 : 503857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503857 -525.59782 -525.59782 3397.725 2575.9225 -67.034527 7684.2871 -525.59782 0 503900 -525.59782 -525.59782 20734.935 10099.698 6180.4168 45924.692 -525.59782 0 504000 -525.59788 -525.59788 2733.9944 -2193.4969 4024.2598 6371.2203 -525.59788 0 504072 -525.5979 -525.5979 16814.986 7119.0611 6091.4144 37234.483 -525.5979 0 Loop time of 1.5011 on 1 procs for 215 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.597817801 -525.597896394 -525.597896394 Force two-norm initial, final = 6.85402 30.9294 Force max component initial, final = 6.06507 29.3884 Final line search alpha, max atom move = 8.30737e-08 2.44141e-06 Iterations, force evaluations = 215 4681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1863 | 1.1863 | 1.1863 | 0.0 | 79.03 Neigh | 0.11428 | 0.11428 | 0.11428 | 0.0 | 7.61 Comm | 0.053924 | 0.053924 | 0.053924 | 0.0 | 3.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.0019658 | 0.0019658 | 0.0019658 | 0.0 | 0.13 Other | | 0.1446 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 339 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 : 504072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504072 -525.58509 -525.58509 16704.611 6771.8606 6142.2582 37199.715 -525.58509 0 504100 -525.58509 -525.58509 128.94062 -2369.6004 2043.5405 712.88179 -525.58509 0 504200 -525.58513 -525.58513 63472.268 26470.457 23849.703 140096.65 -525.58513 0 504300 -525.58514 -525.58514 -2086.2806 -2586.731 502.86839 -4174.9793 -525.58514 0 504400 -525.58516 -525.58516 3418.522 1550.2372 802.07932 7903.2494 -525.58516 0 504434 -525.58519 -525.58519 13691.203 -8803.4231 18730.672 31146.361 -525.58519 0 Loop time of 2.52414 on 1 procs for 362 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.585087083 -525.5851941 -525.5851941 Force two-norm initial, final = 30.861 41.2116 Force max component initial, final = 29.3611 24.583 Final line search alpha, max atom move = 9.93126e-08 2.44141e-06 Iterations, force evaluations = 362 7691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.996 | 1.996 | 1.996 | 0.0 | 79.08 Neigh | 0.18706 | 0.18706 | 0.18706 | 0.0 | 7.41 Comm | 0.090286 | 0.090286 | 0.090286 | 0.0 | 3.58 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.0032761 | 0.0032761 | 0.0032761 | 0.0 | 0.13 Other | | 0.2475 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 542 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 : 504434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504434 -525.55696 -525.55696 13764.478 -9000.6807 18856.383 31437.73 -525.55696 0 504500 -525.55697 -525.55697 -5203.2012 -6608.3119 1843.0298 -10844.321 -525.55697 0 504600 -525.57355 -525.57355 18546.364 10487.735 9443.2748 35708.083 -525.57355 0 504700 -525.57394 -525.57394 -38308.568 -10498.231 -14873.079 -89554.394 -525.57394 0 504800 -525.57397 -525.57397 4146.5714 5182.4914 2912.9628 4344.26 -525.57397 0 504900 -525.57419 -525.57419 7504.121 5066.769 5431.9094 12013.685 -525.57419 0 504944 -525.57422 -525.57422 14015.284 -8304.0678 23327.411 27022.509 -525.57422 0 Loop time of 3.22768 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.556955235 -525.57421758 -525.574217604 Force two-norm initial, final = 41.408 43.7806 Force max component initial, final = 24.8131 21.2905 Final line search alpha, max atom move = 1.12512e-07 2.39544e-06 Iterations, force evaluations = 510 10020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6205 | 2.6205 | 2.6205 | 0.0 | 81.19 Neigh | 0.16239 | 0.16239 | 0.16239 | 0.0 | 5.03 Comm | 0.11374 | 0.11374 | 0.11374 | 0.0 | 3.52 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.00 Modify | 0.0042748 | 0.0042748 | 0.0042748 | 0.0 | 0.13 Other | | 0.3267 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 472 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 : 504944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504944 -525.53564 -525.53564 14272.25 -8312.5422 23530.675 27598.615 -525.53564 0 505000 -525.53571 -525.53571 -2284.8192 644.71996 2008.0415 -9507.2191 -525.53571 0 505100 -525.5388 -525.5388 3332.4459 1720.7565 628.43531 7648.1459 -525.5388 0 505200 -525.53976 -525.53976 -500955.3 -158007.39 -239551.59 -1105306.9 -525.53976 0 505211 -525.54023 -525.54023 53841.042 64445.36 -21928.136 119005.9 -525.54023 0 Loop time of 1.71604 on 1 procs for 267 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.535644553 -525.540232065 -525.540232065 Force two-norm initial, final = 44.0712 112.547 Force max component initial, final = 21.7611 93.9723 Final line search alpha, max atom move = 5.19601e-08 4.88281e-06 Iterations, force evaluations = 267 5329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.37 | 1.37 | 1.37 | 0.0 | 79.84 Neigh | 0.11355 | 0.11355 | 0.11355 | 0.0 | 6.62 Comm | 0.06122 | 0.06122 | 0.06122 | 0.0 | 3.57 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.0023363 | 0.0023363 | 0.0023363 | 0.0 | 0.14 Other | | 0.1688 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 329 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 : 505211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505211 -525.49859 -525.49859 54254.118 64640.696 -21679.586 119801.25 -525.49859 0 505300 -525.49863 -525.49863 3189.5167 124.30236 2624.4076 6819.84 -525.49863 0 505400 -525.4987 -525.4987 15756.699 9248.496 3484.0591 34537.543 -525.4987 0 505500 -525.49875 -525.49875 63482.012 28449.329 22359.828 139636.88 -525.49875 0 505600 -525.49876 -525.49876 10446.955 5441.9847 3019.2147 22879.665 -525.49876 0 505677 -525.49878 -525.49878 3835.1015 3102.7444 20.207851 8382.3522 -525.49878 0 Loop time of 3.30589 on 1 procs for 466 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 = -525.498585798 -525.498775874 -525.498775874 Force two-norm initial, final = 113.112 7.92702 Force max component initial, final = 94.5784 6.6176 Final line search alpha, max atom move = 4.25619e-08 2.81658e-07 Iterations, force evaluations = 466 9879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6338 | 2.6338 | 2.6338 | 0.0 | 79.67 Neigh | 0.21833 | 0.21833 | 0.21833 | 0.0 | 6.60 Comm | 0.1183 | 0.1183 | 0.1183 | 0.0 | 3.58 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.004293 | 0.004293 | 0.004293 | 0.0 | 0.13 Other | | 0.3311 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 618 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 : 505677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505677 -517.48095 -517.48095 7464140.1 1151959 4660076.5 16580385 -517.48095 0 505700 -523.75368 -523.75368 -100.02125 2458.1352 -1116.6317 -1641.5672 -523.75368 0 505800 -526.33678 -526.33678 63070.04 16040.496 31061.987 142107.64 -526.33678 0 505900 -526.33679 -526.33679 -3478.0923 -2889.5524 -2763.6209 -4781.1036 -526.33679 0 505941 -526.3368 -526.3368 2958.2857 1754.7482 -2343.8386 9463.9476 -526.3368 0 Loop time of 1.80072 on 1 procs for 264 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.480947975 -526.336802699 -526.336802699 Force two-norm initial, final = 14334 8.43813 Force max component initial, final = 13089.7 7.47849 Final line search alpha, max atom move = 1.63229e-07 1.2207e-06 Iterations, force evaluations = 264 5287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4169 | 1.4169 | 1.4169 | 0.0 | 78.69 Neigh | 0.13389 | 0.13389 | 0.13389 | 0.0 | 7.44 Comm | 0.066084 | 0.066084 | 0.066084 | 0.0 | 3.67 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.0022459 | 0.0022459 | 0.0022459 | 0.0 | 0.12 Other | | 0.1815 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 374 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 : 505941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505941 -524.65618 -524.65618 -17214172 -2248878.5 -10771939 -38621699 -524.65618 0 506000 -526.47547 -526.47547 35110.225 13672.235 11705.213 79953.228 -526.47547 0 506100 -526.4755 -526.4755 1028.5313 -4862.55 2688.1626 5259.9812 -526.4755 0 506200 -526.47594 -526.47594 543.1987 -959.5406 -822.98039 3412.1171 -526.47594 0 506295 -526.47645 -526.47645 1351.7843 199.33414 -542.95486 4398.9737 -526.47645 0 Loop time of 2.3425 on 1 procs for 354 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 = -524.656183646 -526.476445595 -526.476445595 Force two-norm initial, final = 33374.3 3.78332 Force max component initial, final = 30522.3 3.47479 Final line search alpha, max atom move = 3.51302e-07 1.2207e-06 Iterations, force evaluations = 354 6595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8562 | 1.8562 | 1.8562 | 0.0 | 79.24 Neigh | 0.17011 | 0.17011 | 0.17011 | 0.0 | 7.26 Comm | 0.082467 | 0.082467 | 0.082467 | 0.0 | 3.52 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.0029271 | 0.0029271 | 0.0029271 | 0.0 | 0.12 Other | | 0.2308 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 461 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 : 506295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506295 -525.62385 -525.62385 -11316386 -1228069.4 -7076121.9 -25644966 -525.62385 0 506300 -526.22238 -526.22238 -320726.96 1018419.2 -966563.98 -1014036.1 -526.22238 0 506371 -526.45085 -526.45085 9478.4771 2007.3575 4734.9566 21693.117 -526.45085 0 Loop time of 0.463578 on 1 procs for 76 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.623849837 -526.450845282 -526.450845282 Force two-norm initial, final = 22115.2 20.3375 Force max component initial, final = 20258.3 17.1367 Final line search alpha, max atom move = 1.42466e-07 2.44139e-06 Iterations, force evaluations = 76 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35903 | 0.35903 | 0.35903 | 0.0 | 77.45 Neigh | 0.041302 | 0.041302 | 0.041302 | 0.0 | 8.91 Comm | 0.017051 | 0.017051 | 0.017051 | 0.0 | 3.68 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.13 Other | | 0.04559 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 114 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 : 506371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506371 -521.16908 -521.16908 -22226706 -1978479.8 -13893260 -50808377 -521.16908 0 506400 -526.43153 -526.43153 -12981.619 -11009.463 77.351419 -28012.744 -526.43153 0 506500 -526.43154 -526.43154 -15598.365 -7679.5557 -6170.2145 -32945.324 -526.43154 0 506600 -526.43155 -526.43155 1134.1097 -1787.5553 881.65028 4308.2341 -526.43155 0 506700 -526.43156 -526.43156 1466.3381 -665.83486 90.044571 4974.8045 -526.43156 0 506800 -526.43157 -526.43157 1406.1966 -582.29219 -25.022955 4825.9051 -526.43157 0 Loop time of 2.91503 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 = -521.169081583 -526.431565312 -526.431565312 Force two-norm initial, final = 43759.6 4.01874 Force max component initial, final = 40135.6 3.81226 Final line search alpha, max atom move = 3.20204e-07 1.2207e-06 Iterations, force evaluations = 429 8367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2776 | 2.2776 | 2.2776 | 0.0 | 78.13 Neigh | 0.23879 | 0.23879 | 0.23879 | 0.0 | 8.19 Comm | 0.1062 | 0.1062 | 0.1062 | 0.0 | 3.64 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.0037272 | 0.0037272 | 0.0037272 | 0.0 | 0.13 Other | | 0.2887 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 657 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 : 506800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506800 -525.37213 -525.37213 1510.2831 -475.87144 45.250408 4961.4704 -525.37213 0 506819 -525.37213 -525.37213 3522.8284 427.28291 727.88982 9413.3126 -525.37213 0 Loop time of 0.147244 on 1 procs for 19 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 = -525.372130999 -525.372131711 -525.372131711 Force two-norm initial, final = 4.11741 7.67945 Force max component initial, final = 3.91911 7.43565 Final line search alpha, max atom move = 1.64169e-07 1.2207e-06 Iterations, force evaluations = 19 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11484 | 0.11484 | 0.11484 | 0.0 | 77.99 Neigh | 0.011753 | 0.011753 | 0.011753 | 0.0 | 7.98 Comm | 0.0053475 | 0.0053475 | 0.0053475 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.14 Other | | 0.01511 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 30 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 : 506819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506819 -525.36973 -525.36973 3721.0524 497.70702 767.27335 9898.1767 -525.36973 0 506900 -525.36975 -525.36975 2029.3587 -2999.3849 2840.5685 6246.8925 -525.36975 0 506940 -525.36975 -525.36975 2027.689 -3000.1607 2840.0184 6243.2093 -525.36975 0 Loop time of 0.899152 on 1 procs for 121 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.369732528 -525.369748578 -525.369748578 Force two-norm initial, final = 8.05363 8.34624 Force max component initial, final = 7.81865 4.93153 Final line search alpha, max atom move = 2.4753e-07 1.2207e-06 Iterations, force evaluations = 121 2653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70018 | 0.70018 | 0.70018 | 0.0 | 77.87 Neigh | 0.0739 | 0.0739 | 0.0739 | 0.0 | 8.22 Comm | 0.03327 | 0.03327 | 0.03327 | 0.0 | 3.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.13 Other | | 0.09062 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 206 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 : 506940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506940 -525.37647 -525.37647 2179.5541 -2841.2529 2824.8943 6555.0208 -525.37647 0 506961 -525.37647 -525.37647 3712.5709 -940.47817 2191.7497 9886.4412 -525.37647 0 Loop time of 0.152068 on 1 procs for 21 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.376465451 -525.376466342 -525.376466342 Force two-norm initial, final = 8.45875 8.96477 Force max component initial, final = 5.17784 7.80934 Final line search alpha, max atom move = 1.56313e-07 1.2207e-06 Iterations, force evaluations = 21 425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1211 | 0.1211 | 0.1211 | 0.0 | 79.63 Neigh | 0.008888 | 0.008888 | 0.008888 | 0.0 | 5.84 Comm | 0.0055864 | 0.0055864 | 0.0055864 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.14 Other | | 0.01629 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 24 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506961 -525.39108 -525.39108 3791.3199 -761.33316 2122.2518 10013.041 -525.39108 0 507000 -525.39109 -525.39109 -461.0544 -1533.5793 -428.38253 578.79866 -525.39109 0 507100 -525.3911 -525.3911 -10866.191 -4770.7132 -5357.1163 -22470.744 -525.3911 0 507189 -525.39111 -525.39111 2342.7861 412.65438 -84.481574 6700.1856 -525.39111 0 Loop time of 1.68928 on 1 procs for 228 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.391081931 -525.391107097 -525.391107097 Force two-norm initial, final = 9.03671 5.44226 Force max component initial, final = 7.90934 5.29245 Final line search alpha, max atom move = 2.3065e-07 1.2207e-06 Iterations, force evaluations = 228 4712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3324 | 1.3324 | 1.3324 | 0.0 | 78.87 Neigh | 0.11429 | 0.11429 | 0.11429 | 0.0 | 6.77 Comm | 0.062112 | 0.062112 | 0.062112 | 0.0 | 3.68 Output | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.00 Modify | 0.0022364 | 0.0022364 | 0.0022364 | 0.0 | 0.13 Other | | 0.1783 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 305 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 : 507189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507189 -525.41421 -525.41421 2237.8594 372.44104 -216.67988 6557.8171 -525.41421 0 507200 -525.41421 -525.41421 2210.7481 358.73362 -224.54541 6498.0562 -525.41421 0 507300 -525.41421 -525.41421 2367.958 477.95144 -214.87621 6840.7988 -525.41421 0 507400 -525.41422 -525.41422 1749.977 415.20604 -638.74505 5473.4701 -525.41422 0 507483 -525.41423 -525.41423 3700.2763 9.008288 1280.5356 9811.2849 -525.41423 0 Loop time of 2.0606 on 1 procs for 294 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 = -525.414208334 -525.41422646 -525.41422646 Force two-norm initial, final = 5.35358 8.2186 Force max component initial, final = 5.18001 7.74986 Final line search alpha, max atom move = 1.57513e-07 1.2207e-06 Iterations, force evaluations = 294 6084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6145 | 1.6145 | 1.6145 | 0.0 | 78.35 Neigh | 0.15792 | 0.15792 | 0.15792 | 0.0 | 7.66 Comm | 0.075855 | 0.075855 | 0.075855 | 0.0 | 3.68 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.0027857 | 0.0027857 | 0.0027857 | 0.0 | 0.14 Other | | 0.2095 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 440 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 : 507483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507483 -520.77429 -520.77429 18586797 8115097.5 5560556.3 42084737 -520.77429 0 507500 -523.23824 -523.23824 1090378.5 562003.68 280289.26 2428842.6 -523.23824 0 507600 -527.58552 -527.58552 -11060.24 717.93031 -13095.989 -20802.661 -527.58552 0 507700 -527.58557 -527.58557 -8556.3992 -3011.0967 -7757.6633 -14900.438 -527.58557 0 507800 -527.58559 -527.58559 -14380.638 -8047.156 -7357.1154 -27737.644 -527.58559 0 507900 -527.58563 -527.58563 -2811.9603 -3108.8395 -3143.6601 -2183.3814 -527.58563 0 507976 -527.58565 -527.58565 -10994.187 -6461.0243 -6218.057 -20303.481 -527.58565 0 Loop time of 3.3772 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 = max force evaluations Energy initial, next-to-last, final = -520.774292854 -527.585645333 -527.585645656 Force two-norm initial, final = 35301.1 21.5899 Force max component initial, final = 33242.5 16.0309 Final line search alpha, max atom move = 4.78114e-06 7.66461e-05 Iterations, force evaluations = 493 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6738 | 2.6738 | 2.6738 | 0.0 | 79.17 Neigh | 0.23041 | 0.23041 | 0.23041 | 0.0 | 6.82 Comm | 0.12344 | 0.12344 | 0.12344 | 0.0 | 3.66 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.0045245 | 0.0045245 | 0.0045245 | 0.0 | 0.13 Other | | 0.3449 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 645 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 : 507976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507976 -515.65134 -515.65134 24778093 11866102 7399420.4 55068756 -515.65134 0 508000 -529.07077 -529.07077 -1218081.6 -1273811 295703.71 -2676137.5 -529.07077 0 508100 -529.20512 -529.20512 -57065.342 -47919.203 -3884.672 -119392.15 -529.20512 0 508200 -529.20567 -529.20567 -11077.055 -11870.967 -1451.1459 -19909.052 -529.20567 0 508275 -529.20568 -529.20568 -8887.4645 -5188.728 -6344.2831 -15129.383 -529.20568 0 Loop time of 1.83817 on 1 procs for 299 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.651342456 -529.205677651 -529.205677651 Force two-norm initial, final = 45779 17.5408 Force max component initial, final = 43427.4 11.931 Final line search alpha, max atom move = 1.02313e-07 1.2207e-06 Iterations, force evaluations = 299 5265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4337 | 1.4337 | 1.4337 | 0.0 | 77.99 Neigh | 0.14522 | 0.14522 | 0.14522 | 0.0 | 7.90 Comm | 0.068196 | 0.068196 | 0.068196 | 0.0 | 3.71 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.0024571 | 0.0024571 | 0.0024571 | 0.0 | 0.13 Other | | 0.1886 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 402 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 : 508275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508275 -526.34431 -526.34431 -395464.24 -263225.78 -51471.759 -871695.18 -526.34431 0 508300 -526.37659 -526.37659 -832818.75 1227739.1 -1886581.4 -1839614 -526.37659 0 508360 -526.68783 -526.68783 -141622.8 -120391.78 8186.3412 -312662.96 -526.68783 0 Loop time of 0.473505 on 1 procs for 85 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 = -526.344308662 -526.687827237 -526.687827237 Force two-norm initial, final = 755.912 304.85 Force max component initial, final = 687.478 246.584 Final line search alpha, max atom move = 1.98019e-08 4.88281e-06 Iterations, force evaluations = 85 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36625 | 0.36625 | 0.36625 | 0.0 | 77.35 Neigh | 0.042451 | 0.042451 | 0.042451 | 0.0 | 8.97 Comm | 0.017586 | 0.017586 | 0.017586 | 0.0 | 3.71 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.13 Other | | 0.04658 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 122 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 : 508360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508360 -526.87805 -526.87805 4562585.4 2790006.5 566949.48 10330800 -526.87805 0 508400 -527.70211 -527.70211 -610840.64 -326429.88 -170184.09 -1335908 -527.70211 0 508500 -527.7037 -527.7037 -6004.4292 -5452.4373 -3536.0322 -9024.8181 -527.7037 0 508600 -527.70371 -527.70371 -14515.07 -3402.0114 -12328.273 -27814.925 -527.70371 0 508700 -527.70373 -527.70373 -3685.7639 -9433.3041 2572.5262 -4196.5138 -527.70373 0 508800 -527.70377 -527.70377 -16229.077 -13277.685 -3479.8501 -31929.695 -527.70377 0 508854 -527.70378 -527.70378 -46288.097 -23996.69 -16494.897 -98372.703 -527.70378 0 Loop time of 3.37357 on 1 procs for 494 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.878051102 -527.703777459 -527.703777575 Force two-norm initial, final = 8875.25 83.0417 Force max component initial, final = 8147 77.5743 Final line search alpha, max atom move = 2.44646e-07 1.89782e-05 Iterations, force evaluations = 494 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.714 | 2.714 | 2.714 | 0.0 | 80.45 Neigh | 0.18175 | 0.18175 | 0.18175 | 0.0 | 5.39 Comm | 0.1216 | 0.1216 | 0.1216 | 0.0 | 3.60 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.00 Modify | 0.0045164 | 0.0045164 | 0.0045164 | 0.0 | 0.13 Other | | 0.3516 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 502 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 : 508854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508854 -523.35209 -523.35209 3788659.6 2349000.7 438803.61 8578174.4 -523.35209 0 508900 -523.42716 -523.42716 -20238.948 -2018.487 -16643.302 -42055.054 -523.42716 0 509000 -527.39031 -527.39031 -130219.07 -70676.71 -39827.274 -280153.23 -527.39031 0 509100 -527.41461 -527.41461 -366155 -128549.63 -164393.73 -805521.65 -527.41461 0 509200 -527.41597 -527.41597 -29319.933 -11737.615 -14282.845 -61939.34 -527.41597 0 509300 -527.41605 -527.41605 -30713.153 -15067.921 -11957.102 -65114.436 -527.41605 0 509386 -527.41617 -527.41617 -23072.724 -10652.57 -10289.236 -48276.366 -527.41617 0 Loop time of 3.45813 on 1 procs for 532 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.35209181 -527.416169434 -527.416169434 Force two-norm initial, final = 7389.44 57.1978 Force max component initial, final = 6764.84 38.0408 Final line search alpha, max atom move = 6.4174e-08 2.44123e-06 Iterations, force evaluations = 532 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6646 | 2.6646 | 2.6646 | 0.0 | 77.05 Neigh | 0.31152 | 0.31152 | 0.31152 | 0.0 | 9.01 Comm | 0.12957 | 0.12957 | 0.12957 | 0.0 | 3.75 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.004544 | 0.004544 | 0.004544 | 0.0 | 0.13 Other | | 0.3479 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 894 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509386 -523.03261 -523.03261 7140213.5 4786493.5 839350.5 15794797 -523.03261 0 509400 -523.29165 -523.29165 -92862.303 -235301.45 160204.02 -203489.48 -523.29165 0 509500 -525.59436 -525.59436 4519.5432 3335.4335 1248.3981 8974.7979 -525.59436 0 Loop time of 0.664809 on 1 procs for 114 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.032609609 -525.594364164 -525.594364164 Force two-norm initial, final = 13702.7 7.85569 Force max component initial, final = 12448.5 7.07627 Final line search alpha, max atom move = 1.72507e-07 1.2207e-06 Iterations, force evaluations = 114 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52651 | 0.52651 | 0.52651 | 0.0 | 79.20 Neigh | 0.046148 | 0.046148 | 0.046148 | 0.0 | 6.94 Comm | 0.024343 | 0.024343 | 0.024343 | 0.0 | 3.66 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.13 Other | | 0.06692 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 140 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 : 509500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509500 -525.5696 -525.5696 -86322.624 -39693.339 -26013.118 -193261.42 -525.5696 0 509600 -525.58415 -525.58415 40774.641 21399.295 12570.739 88353.889 -525.58415 0 509700 -525.58425 -525.58425 16338.806 9682.0196 4821.4532 34512.946 -525.58425 0 509800 -525.58435 -525.58435 16532.051 9689.7284 4923.0185 34983.407 -525.58435 0 509900 -525.58461 -525.58461 3087.5277 1840.2599 1901.6991 5520.6241 -525.58461 0 509991 -525.58467 -525.58467 2475.3148 2741.3015 491.15758 4193.4855 -525.58467 0 Loop time of 3.15256 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.569603524 -525.584667641 -525.584667641 Force two-norm initial, final = 166.279 5.25354 Force max component initial, final = 152.57 3.31061 Final line search alpha, max atom move = 3.61199e-07 1.19579e-06 Iterations, force evaluations = 491 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4621 | 2.4621 | 2.4621 | 0.0 | 78.10 Neigh | 0.25969 | 0.25969 | 0.25969 | 0.0 | 8.24 Comm | 0.11673 | 0.11673 | 0.11673 | 0.0 | 3.70 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.0040483 | 0.0040483 | 0.0040483 | 0.0 | 0.13 Other | | 0.3099 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 796 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 : 509991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509991 -525.54037 -525.54037 6912.7715 4986.8839 1737.2989 14014.132 -525.54037 0 510000 -525.54037 -525.54037 944.51011 1936.664 41.843088 855.02322 -525.54037 0 510100 -525.54038 -525.54038 2811.062 4041.4721 -609.41876 5001.1326 -525.54038 0 510200 -525.54039 -525.54039 -234.32573 1017.6278 -16.784154 -1703.8209 -525.54039 0 510300 -525.54039 -525.54039 10242.884 7096.1294 2202.3013 21430.222 -525.54039 0 510400 -525.5404 -525.5404 3635.8876 1950.5221 2143.1188 6814.0217 -525.5404 0 510487 -525.54041 -525.54041 1300.5584 1526.2455 672.37076 1703.0589 -525.54041 0 Loop time of 3.68938 on 1 procs for 496 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.540373154 -525.540407811 -525.540407833 Force two-norm initial, final = 12.0219 2.5095 Force max component initial, final = 11.0632 1.34446 Final line search alpha, max atom move = 8.50394e-08 1.14332e-07 Iterations, force evaluations = 496 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8896 | 2.8896 | 2.8896 | 0.0 | 78.32 Neigh | 0.27018 | 0.27018 | 0.27018 | 0.0 | 7.32 Comm | 0.14553 | 0.14553 | 0.14553 | 0.0 | 3.94 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.00 Modify | 0.0043943 | 0.0043943 | 0.0043943 | 0.0 | 0.12 Other | | 0.3796 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 692 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 : 510487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510487 -525.47604 -525.47604 1344.0395 1574.3522 582.35553 1875.4107 -525.47604 0 510500 -525.47604 -525.47604 -866.6914 -661.36503 1073.9685 -3012.6777 -525.47604 0 510600 -525.47605 -525.47605 -156.89094 -212.28973 1141.8669 -1400.25 -525.47605 0 510688 -525.47616 -525.47616 -7655.2965 -2809.919 -2304.0656 -17851.905 -525.47616 0 Loop time of 1.7999 on 1 procs for 201 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -525.476035312 -525.476162513 -525.476162513 Force two-norm initial, final = 2.50946 14.9304 Force max component initial, final = 1.48052 14.0936 Final line search alpha, max atom move = 4.78329e-08 6.74136e-07 Iterations, force evaluations = 201 4066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4589 | 1.4589 | 1.4589 | 0.0 | 81.06 Neigh | 0.096426 | 0.096426 | 0.096426 | 0.0 | 5.36 Comm | 0.064995 | 0.064995 | 0.064995 | 0.0 | 3.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.0017893 | 0.0017893 | 0.0017893 | 0.0 | 0.10 Other | | 0.1777 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 243 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 : 510688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510688 -525.38785 -525.38785 -7407.9145 -2729.6965 -2320.3093 -17173.738 -525.38785 0 510700 -525.38785 -525.38785 15468.882 6935.7235 6148.0056 33322.917 -525.38785 0 510800 -525.38785 -525.38785 4702.7329 3699.6378 836.38893 9572.1721 -525.38785 0 510900 -525.38786 -525.38786 3127.9962 4037.4595 -732.57787 6079.107 -525.38786 0 510912 -525.38786 -525.38786 3079.6258 4012.2921 -745.86787 5972.4532 -525.38786 0 Loop time of 2.28085 on 1 procs for 224 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.387846462 -525.387859834 -525.387859834 Force two-norm initial, final = 14.4007 5.8741 Force max component initial, final = 13.5581 4.71509 Final line search alpha, max atom move = 2.58891e-07 1.2207e-06 Iterations, force evaluations = 224 4704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.824 | 1.824 | 1.824 | 0.0 | 79.97 Neigh | 0.12657 | 0.12657 | 0.12657 | 0.0 | 5.55 Comm | 0.083751 | 0.083751 | 0.083751 | 0.0 | 3.67 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.014761 | 0.014761 | 0.014761 | 0.0 | 0.65 Other | | 0.2317 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 304 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 : 510912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510912 -525.27933 -525.27933 3397.152 4071.9787 -734.50999 6853.9873 -525.27933 0 511000 -525.27947 -525.27947 3831.7622 -3520.74 7074.5786 7941.4479 -525.27947 0 511100 -525.27952 -525.27952 6541.0759 3623.9992 2005.8992 13993.329 -525.27952 0 511163 -525.27953 -525.27953 3568.4355 5295.1709 -2053.3747 7463.5105 -525.27953 0 Loop time of 1.99736 on 1 procs for 251 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.279331607 -525.279529343 -525.279529343 Force two-norm initial, final = 6.43409 7.90285 Force max component initial, final = 5.41104 5.89255 Final line search alpha, max atom move = 2.0716e-07 1.2207e-06 Iterations, force evaluations = 251 5064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5618 | 1.5618 | 1.5618 | 0.0 | 78.20 Neigh | 0.14302 | 0.14302 | 0.14302 | 0.0 | 7.16 Comm | 0.074372 | 0.074372 | 0.074372 | 0.0 | 3.72 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.0027509 | 0.0027509 | 0.0027509 | 0.0 | 0.14 Other | | 0.2153 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 353 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 : 511163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511163 -525.15523 -525.15523 3886.8152 5253.1704 -2050.2672 8457.5424 -525.15523 0 511200 -525.15523 -525.15523 5588.2188 3305.2704 1226.3866 12232.999 -525.15523 0 511300 -526.09212 -526.09212 -152084.15 35297.763 -157856.07 -333694.15 -526.09212 0 511400 -526.09245 -526.09245 -7654.6774 -13307.094 5651.0906 -15308.029 -526.09245 0 511500 -528.18437 -528.18437 -238179.5 -121252.71 -70253.361 -523032.42 -528.18437 0 511600 -528.18445 -528.18445 -3361.4033 -3018.196 -2290.418 -4775.5958 -528.18445 0 511639 -528.18446 -528.18446 -9410.2858 -5408.5172 -4679.3955 -18142.945 -528.18446 0 Loop time of 3.69176 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 = max force evaluations Energy initial, next-to-last, final = -525.155231746 -528.184464648 -528.184464721 Force two-norm initial, final = 8.4714 15.9642 Force max component initial, final = 6.67738 14.3171 Final line search alpha, max atom move = 7.31033e-08 1.04663e-06 Iterations, force evaluations = 476 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8839 | 2.8839 | 2.8839 | 0.0 | 78.12 Neigh | 0.2746 | 0.2746 | 0.2746 | 0.0 | 7.44 Comm | 0.13753 | 0.13753 | 0.13753 | 0.0 | 3.73 Output | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.00 Modify | 0.0050576 | 0.0050576 | 0.0050576 | 0.0 | 0.14 Other | | 0.3906 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 725 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 : 511639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511639 -528.04713 -528.04713 -9171.5899 -5670.5313 -4724.4753 -17119.763 -528.04713 0 511700 -528.04714 -528.04714 445.6108 -1516.3944 -1232.6959 4085.9227 -528.04714 0 511800 -528.04714 -528.04714 -1001.9226 -1700.3652 -2183.1423 877.73964 -528.04714 0 511900 -528.0472 -528.0472 -40605.289 -6509.1504 -28561.568 -86745.148 -528.0472 0 512000 -528.04724 -528.04724 -22543.546 -11047.924 -9830.7454 -46751.969 -528.04724 0 512099 -528.04726 -528.04726 -299.26009 11544.388 -14531.582 2089.4136 -528.04726 0 Loop time of 3.20352 on 1 procs for 460 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.047132434 -528.047254924 -528.047255158 Force two-norm initial, final = 15.3024 18.1686 Force max component initial, final = 13.5007 11.4595 Final line search alpha, max atom move = 8.65487e-08 9.91806e-07 Iterations, force evaluations = 460 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5711 | 2.5711 | 2.5711 | 0.0 | 80.26 Neigh | 0.19776 | 0.19776 | 0.19776 | 0.0 | 6.17 Comm | 0.11334 | 0.11334 | 0.11334 | 0.0 | 3.54 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.0041873 | 0.0041873 | 0.0041873 | 0.0 | 0.13 Other | | 0.317 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 576 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 : 512099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512099 -528.69635 -528.69635 4757456.8 8111322.2 2951305.6 3209742.5 -528.69635 0 512100 -528.72573 -528.72573 -5589937.5 1707341.4 -763033.3 -17714121 -528.72573 0 512200 -528.92028 -528.92028 -87276.923 -27676.398 -61135.856 -173018.51 -528.92028 0 512300 -528.9243 -528.9243 -79518.3 118289.38 -79151.773 -277692.51 -528.9243 0 512344 -528.9243 -528.9243 -78912.069 118537.38 -78919.556 -276354.03 -528.9243 0 Loop time of 1.45987 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 = -528.696354881 -528.924295757 -528.924295757 Force two-norm initial, final = 7395.54 269.805 Force max component initial, final = 6396.36 217.946 Final line search alpha, max atom move = 2.24038e-08 4.88281e-06 Iterations, force evaluations = 245 4596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1366 | 1.1366 | 1.1366 | 0.0 | 77.85 Neigh | 0.12962 | 0.12962 | 0.12962 | 0.0 | 8.88 Comm | 0.053342 | 0.053342 | 0.053342 | 0.0 | 3.65 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.0018065 | 0.0018065 | 0.0018065 | 0.0 | 0.12 Other | | 0.1385 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 398 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 : 512344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512344 -527.62264 -527.62264 2221424.9 259995.23 1356346.8 5047932.6 -527.62264 0 512400 -528.79624 -528.79624 -532730.98 427583.74 -854126.31 -1171650.4 -528.79624 0 512500 -528.80222 -528.80222 -13899.562 -864.37897 -13743.139 -27091.167 -528.80222 0 512600 -528.80225 -528.80225 -11008.16 -11017.459 -2157.8727 -19849.15 -528.80225 0 512700 -528.8024 -528.8024 3255.4417 3782.2992 -5277.9836 11262.01 -528.8024 0 512800 -528.80247 -528.80247 -30838.412 -19511.905 -9081.8793 -63921.453 -528.80247 0 512853 -528.80249 -528.80249 -13203.175 -15824.057 1203.5303 -24988.998 -528.80249 0 Loop time of 3.04282 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 = max force evaluations Energy initial, next-to-last, final = -527.622637856 -528.802487148 -528.802487148 Force two-norm initial, final = 4379.48 26.191 Force max component initial, final = 3981 19.7049 Final line search alpha, max atom move = 6.19137e-08 1.22e-06 Iterations, force evaluations = 509 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4472 | 2.4472 | 2.4472 | 0.0 | 80.43 Neigh | 0.18352 | 0.18352 | 0.18352 | 0.0 | 6.03 Comm | 0.10855 | 0.10855 | 0.10855 | 0.0 | 3.57 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.00 Modify | 0.0041134 | 0.0041134 | 0.0041134 | 0.0 | 0.14 Other | | 0.2993 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 566 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 : 512853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512853 -527.64758 -527.64758 -658125.85 -101232.08 -401810.74 -1471334.7 -527.64758 0 512900 -527.67662 -527.67662 -124195.5 -47519.601 -42514.388 -282552.5 -527.67662 0 513000 -527.68707 -527.68707 -38634.298 -1016.0529 -31595.404 -83291.437 -527.68707 0 513100 -527.68738 -527.68738 -56424.753 -19905.744 -28201.528 -121166.99 -527.68738 0 513200 -527.68748 -527.68748 -16882.114 -6289.5699 -11343.636 -33013.135 -527.68748 0 513300 -527.68754 -527.68754 -10698.325 3027.9877 -15671.248 -19451.714 -527.68754 0 513357 -527.68755 -527.68755 -11612.488 2314.4859 -15706.383 -21445.567 -527.68755 0 Loop time of 3.11284 on 1 procs for 504 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.647581347 -527.687551456 -527.687551456 Force two-norm initial, final = 1266.24 23.3355 Force max component initial, final = 1160.29 16.9115 Final line search alpha, max atom move = 7.21817e-08 1.2207e-06 Iterations, force evaluations = 504 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4819 | 2.4819 | 2.4819 | 0.0 | 79.73 Neigh | 0.20911 | 0.20911 | 0.20911 | 0.0 | 6.72 Comm | 0.11186 | 0.11186 | 0.11186 | 0.0 | 3.59 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.0040584 | 0.0040584 | 0.0040584 | 0.0 | 0.13 Other | | 0.3058 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 628 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 : 513357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513357 -527.66784 -527.66784 -16145.226 1736.0137 -18173.446 -31998.247 -527.66784 0 513400 -527.66808 -527.66808 -46666.484 -63984.566 22671.961 -98686.848 -527.66808 0 513500 -527.66812 -527.66812 -102469.56 -49245.129 -35843.73 -222319.81 -527.66812 0 513600 -527.66816 -527.66816 -3142.7585 -3261.0915 -2841.0086 -3326.1754 -527.66816 0 513700 -527.66818 -527.66818 -15463.815 -5680.2462 -10161.587 -30549.613 -527.66818 0 513800 -527.66819 -527.66819 -21556.775 -12041.052 -8692.6088 -43936.664 -527.66819 0 513824 -527.6682 -527.6682 -3274.8294 -3185.5152 -3005.4652 -3633.5077 -527.6682 0 Loop time of 3.17964 on 1 procs for 467 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.667840391 -527.66819546 -527.66819546 Force two-norm initial, final = 30.975 5.8923 Force max component initial, final = 25.2328 2.86511 Final line search alpha, max atom move = 2.12979e-07 6.10209e-07 Iterations, force evaluations = 467 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.523 | 2.523 | 2.523 | 0.0 | 79.35 Neigh | 0.22384 | 0.22384 | 0.22384 | 0.0 | 7.04 Comm | 0.11479 | 0.11479 | 0.11479 | 0.0 | 3.61 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.0042093 | 0.0042093 | 0.0042093 | 0.0 | 0.13 Other | | 0.3137 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 667 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513824 -527.54502 -527.54502 436.44305 -2872.1579 -945.5895 5127.0766 -527.54502 0 513900 -527.54505 -527.54505 -2439.4332 2968.9315 -8975.5441 -1311.687 -527.54505 0 514000 -527.54525 -527.54525 -47980.869 -8858.8215 -33528.039 -101555.75 -527.54525 0 514100 -527.54529 -527.54529 -11284.204 -6487.0711 -6417.0694 -20948.472 -527.54529 0 514200 -527.54534 -527.54534 -15888.392 -8106.7634 -8399.9765 -31158.435 -527.54534 0 514300 -527.54693 -527.54693 -11588.33 2484.2338 -13742.668 -23506.557 -527.54693 0 514320 -527.54693 -527.54693 -10945.006 -5935.5132 -4928.5884 -21970.915 -527.54693 0 Loop time of 3.27061 on 1 procs for 496 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.545022643 -527.546930283 -527.546930352 Force two-norm initial, final = 5.0917 19.0828 Force max component initial, final = 4.04286 17.3131 Final line search alpha, max atom move = 3.67413e-07 6.36104e-06 Iterations, force evaluations = 496 10022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6279 | 2.6279 | 2.6279 | 0.0 | 80.35 Neigh | 0.18114 | 0.18114 | 0.18114 | 0.0 | 5.54 Comm | 0.11906 | 0.11906 | 0.11906 | 0.0 | 3.64 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.00 Modify | 0.0043669 | 0.0043669 | 0.0043669 | 0.0 | 0.13 Other | | 0.3381 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 509 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 : 514320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514320 -522.78404 -522.78404 13286884 2415220.8 7907737 29537694 -522.78404 0 514400 -524.0854 -524.0854 8239.8307 3328.0629 3657.1844 17734.245 -524.0854 0 514500 -524.08541 -524.08541 -4589.1362 -2514.3966 -708.07852 -10544.933 -524.08541 0 514545 -524.08541 -524.08541 4501.5302 8018.6887 -4052.1436 9538.0456 -524.08541 0 Loop time of 1.61092 on 1 procs for 225 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.784035009 -524.08541228 -524.08541228 Force two-norm initial, final = 25845.3 11.2187 Force max component initial, final = 23279.2 7.52039 Final line search alpha, max atom move = 1.62318e-07 1.2207e-06 Iterations, force evaluations = 225 4918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2612 | 1.2612 | 1.2612 | 0.0 | 78.29 Neigh | 0.12844 | 0.12844 | 0.12844 | 0.0 | 7.97 Comm | 0.058971 | 0.058971 | 0.058971 | 0.0 | 3.66 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.002027 | 0.002027 | 0.002027 | 0.0 | 0.13 Other | | 0.1603 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 367 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 : 514545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514545 -524.01536 -524.01536 4743.6044 8178.4744 -4111.3507 10163.689 -524.01536 0 514600 -524.01537 -524.01537 18278.777 9763.7842 5034.2682 40038.28 -524.01537 0 514700 -524.01538 -524.01538 8222.7293 4107.2003 2730.2851 17830.702 -524.01538 0 514800 -524.01538 -524.01538 1988.3557 1020.6227 872.43515 4072.0092 -524.01538 0 514900 -524.01538 -524.01538 8025.1985 4009.3316 2670.4863 17395.778 -524.01538 0 514922 -524.01538 -524.01538 8024.2664 4008.8282 2670.1478 17393.823 -524.01538 0 Loop time of 2.76394 on 1 procs for 377 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.015362012 -524.015381297 -524.015381297 Force two-norm initial, final = 11.675 14.4428 Force max component initial, final = 8.02367 13.7315 Final line search alpha, max atom move = 8.88976e-08 1.22069e-06 Iterations, force evaluations = 377 8654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1689 | 2.1689 | 2.1689 | 0.0 | 78.47 Neigh | 0.21901 | 0.21901 | 0.21901 | 0.0 | 7.92 Comm | 0.10115 | 0.10115 | 0.10115 | 0.0 | 3.66 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.0036144 | 0.0036144 | 0.0036144 | 0.0 | 0.13 Other | | 0.2712 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 647 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 : 514922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514922 -523.97699 -523.97699 8093.38 3974.9715 2604.0397 17701.129 -523.97699 0 514939 -523.97699 -523.97699 7907.5052 3873.5958 2557.7082 17291.211 -523.97699 0 Loop time of 0.119356 on 1 procs for 17 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.976994548 -523.976994837 -523.976994837 Force two-norm initial, final = 14.6736 14.3392 Force max component initial, final = 13.9741 13.6505 Final line search alpha, max atom move = 8.94256e-08 1.2207e-06 Iterations, force evaluations = 17 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092651 | 0.092651 | 0.092651 | 0.0 | 77.63 Neigh | 0.01094 | 0.01094 | 0.01094 | 0.0 | 9.17 Comm | 0.0044391 | 0.0044391 | 0.0044391 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.12 Other | | 0.01118 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 34 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 : 514939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514939 -523.77774 -523.77774 10718068 25615596 154716.28 6383891.1 -523.77774 0 515000 -524.84451 -524.84451 967.21579 -4147.1638 83.265905 6965.5453 -524.84451 0 515100 -524.84451 -524.84451 5798.0708 880.95008 2017.0792 14496.183 -524.84451 0 515200 -524.8447 -524.8447 6664.4403 356.57551 2566.4575 17070.288 -524.8447 0 515300 -524.84471 -524.84471 9112.5484 8463.8324 1412.2437 17461.569 -524.84471 0 515400 -524.84471 -524.84471 5613.5369 -763.07933 2408.0233 15195.667 -524.84471 0 515408 -524.84471 -524.84471 -31.985817 2448.6914 -988.18332 -1556.4655 -524.84471 0 Loop time of 3.14165 on 1 procs for 469 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.777742543 -524.84471232 -524.844712342 Force two-norm initial, final = 21100.8 4.13072 Force max component initial, final = 20222.1 1.93318 Final line search alpha, max atom move = 3.86515e-07 7.47203e-07 Iterations, force evaluations = 469 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5159 | 2.5159 | 2.5159 | 0.0 | 80.08 Neigh | 0.20021 | 0.20021 | 0.20021 | 0.0 | 6.37 Comm | 0.11194 | 0.11194 | 0.11194 | 0.0 | 3.56 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.0041051 | 0.0041051 | 0.0041051 | 0.0 | 0.13 Other | | 0.3093 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 597 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 : 515408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515408 -523.9906 -523.9906 -1195.9881 -352.24896 -872.01725 -2363.698 -523.9906 0 515500 -523.99061 -523.99061 7637.8019 4095.1386 1695.7887 17122.478 -523.99061 0 515519 -523.99062 -523.99062 7521.3436 2297.0812 3368.2142 16898.735 -523.99062 0 Loop time of 0.791761 on 1 procs for 111 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.990597204 -523.99061768 -523.99061768 Force two-norm initial, final = 3.73264 14.103 Force max component initial, final = 1.86629 13.3426 Final line search alpha, max atom move = 9.14887e-08 1.2207e-06 Iterations, force evaluations = 111 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62731 | 0.62731 | 0.62731 | 0.0 | 79.23 Neigh | 0.057682 | 0.057682 | 0.057682 | 0.0 | 7.29 Comm | 0.028821 | 0.028821 | 0.028821 | 0.0 | 3.64 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.13 Other | | 0.07686 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 169 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515519 -524.04329 -524.04329 7350.2133 2254.5612 3389.3804 16406.698 -524.04329 0 515600 -524.04329 -524.04329 5212.2589 -1815.739 5711.2122 11741.303 -524.04329 0 515621 -524.04329 -524.04329 5088.5667 -1873.975 5671.3961 11468.279 -524.04329 0 Loop time of 0.743206 on 1 procs for 102 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.043287031 -524.043292579 -524.043292579 Force two-norm initial, final = 13.7147 11.8002 Force max component initial, final = 12.9541 9.05492 Final line search alpha, max atom move = 1.34811e-07 1.2207e-06 Iterations, force evaluations = 102 2311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58836 | 0.58836 | 0.58836 | 0.0 | 79.16 Neigh | 0.05382 | 0.05382 | 0.05382 | 0.0 | 7.24 Comm | 0.027068 | 0.027068 | 0.027068 | 0.0 | 3.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.13 Other | | 0.07298 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 156 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 : 515621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515621 -524.12825 -524.12825 4791.5659 -1994.3271 5657.5516 10711.473 -524.12825 0 515700 -524.12825 -524.12825 248.36535 -1075.4098 1192.7845 627.72139 -524.12825 0 515800 -524.12827 -524.12827 1871.3661 1375.9452 57.828741 4180.3242 -524.12827 0 515900 -524.12827 -524.12827 -783.60855 -14763.111 13821.767 -1409.4817 -524.12827 0 516000 -524.12829 -524.12829 14480.255 8858.1554 2597.7218 31984.887 -524.12829 0 516060 -524.12837 -524.12837 41094.31 12911.946 19500.326 90870.658 -524.12837 0 Loop time of 3.08421 on 1 procs for 439 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.128250521 -524.128369616 -524.128370141 Force two-norm initial, final = 11.3226 76.3708 Force max component initial, final = 8.45738 71.7481 Final line search alpha, max atom move = 8.08632e-08 5.80178e-06 Iterations, force evaluations = 439 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4448 | 2.4448 | 2.4448 | 0.0 | 79.27 Neigh | 0.22858 | 0.22858 | 0.22858 | 0.0 | 7.41 Comm | 0.1105 | 0.1105 | 0.1105 | 0.0 | 3.58 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.0039396 | 0.0039396 | 0.0039396 | 0.0 | 0.13 Other | | 0.2964 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 690 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 : 516060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516060 -524.24077 -524.24077 40775.348 12943.656 19425.679 89956.707 -524.24077 0 516100 -524.24078 -524.24078 15344.282 8569.3979 3762.6137 33700.834 -524.24078 0 516200 -524.24079 -524.24079 59368.222 29772.438 17464.404 130867.82 -524.24079 0 516300 -524.2408 -524.2408 10300.551 5145.7673 3165.6964 22590.188 -524.2408 0 516400 -524.2408 -524.2408 4474.071 2233.5144 1454.4905 9734.208 -524.2408 0 516490 -524.24082 -524.24082 2013.2232 1002.8915 730.87319 4305.9048 -524.24082 0 Loop time of 3.14963 on 1 procs for 430 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.240771822 -524.240815508 -524.240815585 Force two-norm initial, final = 75.6798 3.96121 Force max component initial, final = 71.027 3.39982 Final line search alpha, max atom move = 4.36713e-08 1.48474e-07 Iterations, force evaluations = 430 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4951 | 2.4951 | 2.4951 | 0.0 | 79.22 Neigh | 0.241 | 0.241 | 0.241 | 0.0 | 7.65 Comm | 0.11217 | 0.11217 | 0.11217 | 0.0 | 3.56 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.0039649 | 0.0039649 | 0.0039649 | 0.0 | 0.13 Other | | 0.2974 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 724 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 : 516490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516490 -520.51844 -520.51844 -7644314.4 -5663846 -107881.17 -17161216 -520.51844 0 516500 -521.0921 -521.0921 -1362423.4 -1104941.2 40211.173 -3022540.1 -521.0921 0 516600 -521.78218 -521.78218 -31830.142 -10435.149 -401.53089 -84653.746 -521.78218 0 516700 -521.78389 -521.78389 3647.7701 -2700.6644 18758.658 -5114.683 -521.78389 0 516800 -521.78411 -521.78411 71503.62 41923.098 27464.116 145123.65 -521.78411 0 516900 -521.78443 -521.78443 68282.678 40605.318 26208.368 138034.35 -521.78443 0 516994 -521.78458 -521.78458 15592.295 7935.962 17206.179 21634.745 -521.78458 0 Loop time of 2.83681 on 1 procs for 504 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.518436657 -521.784578684 -521.784578684 Force two-norm initial, final = 14986.7 25.3564 Force max component initial, final = 13550 17.04 Final line search alpha, max atom move = 1.43274e-07 2.44139e-06 Iterations, force evaluations = 504 9049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2275 | 2.2275 | 2.2275 | 0.0 | 78.52 Neigh | 0.23898 | 0.23898 | 0.23898 | 0.0 | 8.42 Comm | 0.10134 | 0.10134 | 0.10134 | 0.0 | 3.57 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.0035143 | 0.0035143 | 0.0035143 | 0.0 | 0.12 Other | | 0.2654 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 728 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 : 516994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516994 -517.49776 -517.49776 -4277568.2 -4064673.2 -6207423.8 -2560607.6 -517.49776 0 517000 -517.62485 -517.62485 -1094481.9 -629079.63 -84362.207 -2570003.8 -517.62485 0 517100 -521.7657 -521.7657 27570.516 16341.734 7242.5489 59127.266 -521.7657 0 517193 -521.76575 -521.76575 8526.9338 1559.7121 -6171.319 30192.408 -521.76575 0 Loop time of 1.17661 on 1 procs for 199 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.49776283 -521.765746145 -521.765746145 Force two-norm initial, final = 6305.25 28.7735 Force max component initial, final = 4875.35 23.7389 Final line search alpha, max atom move = 1.02844e-07 2.44141e-06 Iterations, force evaluations = 199 3721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92851 | 0.92851 | 0.92851 | 0.0 | 78.91 Neigh | 0.09327 | 0.09327 | 0.09327 | 0.0 | 7.93 Comm | 0.042006 | 0.042006 | 0.042006 | 0.0 | 3.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.001442 | 0.001442 | 0.001442 | 0.0 | 0.12 Other | | 0.1114 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 283 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 : 517193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517193 -521.03689 -521.03689 21877.96 14838.379 13335.039 37460.46 -521.03689 0 517200 -521.03691 -521.03691 92847.324 57269.475 27373.077 193899.42 -521.03691 0 517300 -521.03696 -521.03696 19020.194 12801.53 13079.119 31179.934 -521.03696 0 517365 -521.03698 -521.03698 19379.323 12916.254 13244.125 31977.59 -521.03698 0 Loop time of 1.08536 on 1 procs for 172 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 = -521.036893812 -521.036980039 -521.036980039 Force two-norm initial, final = 36.5717 36.7256 Force max component initial, final = 29.4491 25.1389 Final line search alpha, max atom move = 9.71165e-08 2.4414e-06 Iterations, force evaluations = 172 3435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83914 | 0.83914 | 0.83914 | 0.0 | 77.31 Neigh | 0.10633 | 0.10633 | 0.10633 | 0.0 | 9.80 Comm | 0.039339 | 0.039339 | 0.039339 | 0.0 | 3.62 Output | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.00 Modify | 0.0013311 | 0.0013311 | 0.0013311 | 0.0 | 0.12 Other | | 0.09918 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 322 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517365 -521.17773 -521.17773 19012.912 13214.029 13215.449 30609.258 -521.17773 0 517400 -521.17774 -521.17774 64849.417 40619.349 22281.238 131647.66 -521.17774 0 517500 -521.17778 -521.17778 17445.651 12016.308 13150.223 27170.423 -521.17778 0 517600 -521.17784 -521.17784 20294.956 13498.664 13920.696 33465.507 -521.17784 0 517700 -521.17788 -521.17788 20099.562 13211.434 14040.893 33046.361 -521.17788 0 517800 -521.17793 -521.17793 20091.328 13048.698 14185.856 33039.43 -521.17793 0 517875 -521.17797 -521.17797 54557.935 33591.305 21061.833 109020.67 -521.17797 0 Loop time of 3.20884 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.177725802 -521.177959769 -521.17796515 Force two-norm initial, final = 36.0589 94.8334 Force max component initial, final = 24.0632 85.7067 Final line search alpha, max atom move = 4.20018e-07 3.59983e-05 Iterations, force evaluations = 510 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4845 | 2.4845 | 2.4845 | 0.0 | 77.43 Neigh | 0.31114 | 0.31114 | 0.31114 | 0.0 | 9.70 Comm | 0.11572 | 0.11572 | 0.11572 | 0.0 | 3.61 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.00 Modify | 0.0039833 | 0.0039833 | 0.0039833 | 0.0 | 0.12 Other | | 0.2934 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 940 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 : 517875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517875 -521.3072 -521.3072 53991.933 33593.69 21018.899 107363.21 -521.3072 0 517900 -521.30723 -521.30723 -5880.2944 -2413.0574 9372.4996 -24600.325 -521.30723 0 518000 -521.30757 -521.30757 19815.216 11955.722 15366.614 32123.311 -521.30757 0 518005 -521.30757 -521.30757 19815.207 11955.717 15366.612 32123.291 -521.30757 0 Loop time of 0.764821 on 1 procs for 130 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.307200962 -521.30757357 -521.30757357 Force two-norm initial, final = 93.6538 36.9799 Force max component initial, final = 84.4036 25.2542 Final line search alpha, max atom move = 9.66731e-08 2.44141e-06 Iterations, force evaluations = 130 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60216 | 0.60216 | 0.60216 | 0.0 | 78.73 Neigh | 0.063991 | 0.063991 | 0.063991 | 0.0 | 8.37 Comm | 0.027128 | 0.027128 | 0.027128 | 0.0 | 3.55 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.12 Other | | 0.07055 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 198 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 : 518005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518005 -521.17948 -521.17948 221848.83 155607.54 18174.324 491764.64 -521.17948 0 518100 -522.54654 -522.54654 64321.894 20804.55 39631.046 132530.09 -522.54654 0 518125 -522.54659 -522.54659 60951.171 20270.127 36576.61 126006.78 -522.54659 0 Loop time of 0.635777 on 1 procs for 120 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.179482486 -522.546593237 -522.546593237 Force two-norm initial, final = 462.175 107.719 Force max component initial, final = 386.608 99.0684 Final line search alpha, max atom move = 4.92873e-08 4.88281e-06 Iterations, force evaluations = 120 2011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49245 | 0.49245 | 0.49245 | 0.0 | 77.46 Neigh | 0.061213 | 0.061213 | 0.061213 | 0.0 | 9.63 Comm | 0.022769 | 0.022769 | 0.022769 | 0.0 | 3.58 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.11 Other | | 0.0586 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 189 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518125 -521.29805 -521.29805 -1051099.4 -826140.53 21212.523 -2348370.2 -521.29805 0 518200 -521.57883 -521.57883 81623.17 59020.44 18057.869 167791.2 -521.57883 0 518300 -521.58048 -521.58048 68147.896 44218.05 22647.328 137578.31 -521.58048 0 518400 -521.58359 -521.58359 49486.939 28633.962 23672.763 96154.092 -521.58359 0 518500 -521.59083 -521.59083 40256.6 22482.195 22383.378 75904.225 -521.59083 0 518600 -521.59371 -521.59371 74128.814 43573.138 28095.811 150717.49 -521.59371 0 518670 -521.59502 -521.59502 82746.7 49183.86 29252.198 169804.04 -521.59502 0 Loop time of 3.19837 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 = max force evaluations Energy initial, next-to-last, final = -521.298046313 -521.59501798 -521.59501798 Force two-norm initial, final = 2067.07 167.584 Force max component initial, final = 1846.46 133.52 Final line search alpha, max atom move = 3.65697e-08 4.8828e-06 Iterations, force evaluations = 545 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4871 | 2.4871 | 2.4871 | 0.0 | 77.76 Neigh | 0.29801 | 0.29801 | 0.29801 | 0.0 | 9.32 Comm | 0.11452 | 0.11452 | 0.11452 | 0.0 | 3.58 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.0038574 | 0.0038574 | 0.0038574 | 0.0 | 0.12 Other | | 0.2948 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 899 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 : 518670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518670 -521.59344 -521.59344 128859.64 84635.455 29942.404 272001.07 -521.59344 0 518700 -521.59355 -521.59355 24770.549 21761.768 9959.6658 42590.213 -521.59355 0 518800 -521.59383 -521.59383 26566.778 20287.219 12760.985 46652.129 -521.59383 0 518900 -521.5941 -521.5941 20228.523 14552.447 13359.971 32773.151 -521.5941 0 519000 -521.59416 -521.59416 20405.077 14387.709 13649.266 33178.255 -521.59416 0 519100 -521.59421 -521.59421 21343.951 14703.68 14065.137 35263.036 -521.59421 0 519200 -521.59426 -521.59426 20433.622 13931.926 14097.539 33271.401 -521.59426 0 519205 -521.59426 -521.59426 20432.356 13931.166 14097.291 33268.61 -521.59426 0 Loop time of 3.1765 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.593442213 -521.594263603 -521.594263603 Force two-norm initial, final = 238.179 38.4364 Force max component initial, final = 213.865 26.1589 Final line search alpha, max atom move = 9.33299e-08 2.4414e-06 Iterations, force evaluations = 535 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4841 | 2.4841 | 2.4841 | 0.0 | 78.20 Neigh | 0.28587 | 0.28587 | 0.28587 | 0.0 | 9.00 Comm | 0.11259 | 0.11259 | 0.11259 | 0.0 | 3.54 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.0039623 | 0.0039623 | 0.0039623 | 0.0 | 0.12 Other | | 0.2899 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 889 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 : 519205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519205 -521.64002 -521.64002 20089.783 13707.29 14169.02 32393.041 -521.64002 0 519300 -521.64008 -521.64008 20697.385 13871.101 14474.532 33746.521 -521.64008 0 519400 -521.64014 -521.64014 41554.729 26176.301 18753.526 79734.361 -521.64014 0 519500 -521.64019 -521.64019 21062.958 13709.388 14897.463 34582.024 -521.64019 0 519518 -521.6402 -521.6402 21097.816 13699.37 14932.622 34661.457 -521.6402 0 Loop time of 1.93502 on 1 procs for 313 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.640023265 -521.640203557 -521.640203557 Force two-norm initial, final = 37.9446 38.8756 Force max component initial, final = 25.4703 27.2542 Final line search alpha, max atom move = 8.9579e-08 2.44141e-06 Iterations, force evaluations = 313 6026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5013 | 1.5013 | 1.5013 | 0.0 | 77.58 Neigh | 0.18252 | 0.18252 | 0.18252 | 0.0 | 9.43 Comm | 0.069901 | 0.069901 | 0.069901 | 0.0 | 3.61 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.0023983 | 0.0023983 | 0.0023983 | 0.0 | 0.12 Other | | 0.1789 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 558 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519518 -521.65849 -521.65849 20845.341 13406.969 14996.548 34132.507 -521.65849 0 519571 -521.65852 -521.65852 21164.304 13513.812 15135.992 34843.107 -521.65852 0 Loop time of 0.323995 on 1 procs for 53 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.658485329 -521.658516736 -521.658516736 Force two-norm initial, final = 38.5413 38.9147 Force max component initial, final = 26.8383 27.3971 Final line search alpha, max atom move = 8.91119e-08 2.44141e-06 Iterations, force evaluations = 53 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25186 | 0.25186 | 0.25186 | 0.0 | 77.74 Neigh | 0.030003 | 0.030003 | 0.030003 | 0.0 | 9.26 Comm | 0.011791 | 0.011791 | 0.011791 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.13 Other | | 0.02993 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 94 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519571 -521.65252 -521.65252 20979.106 13144.323 15162.305 34630.69 -521.65252 0 519600 -521.65254 -521.65254 21079.117 13155.031 15226.392 34855.928 -521.65254 0 519700 -521.6526 -521.6526 21224.645 13104.73 15378.397 35190.808 -521.6526 0 Loop time of 0.828219 on 1 procs for 129 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.652521975 -521.652604762 -521.652604762 Force two-norm initial, final = 38.7265 38.8806 Force max component initial, final = 27.23 27.6706 Final line search alpha, max atom move = 8.82311e-08 2.44141e-06 Iterations, force evaluations = 129 2597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64585 | 0.64585 | 0.64585 | 0.0 | 77.98 Neigh | 0.074688 | 0.074688 | 0.074688 | 0.0 | 9.02 Comm | 0.029891 | 0.029891 | 0.029891 | 0.0 | 3.61 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.12 Other | | 0.07678 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 226 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 : 519700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519700 -521.62709 -521.62709 21174.336 12783.942 15430.844 35308.221 -521.62709 0 519800 -521.62716 -521.62716 21030.821 12588.059 15499.277 35005.126 -521.62716 0 519876 -521.62723 -521.62723 20926.28 12410.891 15578.168 34789.781 -521.62723 0 Loop time of 1.11749 on 1 procs for 176 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 = -521.627094377 -521.627227436 -521.627227436 Force two-norm initial, final = 38.8914 38.5032 Force max component initial, final = 27.7629 27.3555 Final line search alpha, max atom move = 8.92475e-08 2.44141e-06 Iterations, force evaluations = 176 3405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86968 | 0.86968 | 0.86968 | 0.0 | 77.82 Neigh | 0.10105 | 0.10105 | 0.10105 | 0.0 | 9.04 Comm | 0.040393 | 0.040393 | 0.040393 | 0.0 | 3.61 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.0013714 | 0.0013714 | 0.0013714 | 0.0 | 0.12 Other | | 0.105 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 300 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 : 519876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519876 -521.58756 -521.58756 21058.585 12247.731 15699.234 35228.791 -521.58756 0 519900 -521.58757 -521.58757 20721.14 12032.173 15644.16 34487.085 -521.58757 0 519923 -521.58758 -521.58758 20734.464 12027.374 15657.517 34518.502 -521.58758 0 Loop time of 0.30166 on 1 procs for 47 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 = -521.587557655 -521.587578196 -521.587578196 Force two-norm initial, final = 38.7425 38.2358 Force max component initial, final = 27.7006 27.1422 Final line search alpha, max atom move = 8.99489e-08 2.44141e-06 Iterations, force evaluations = 47 905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23219 | 0.23219 | 0.23219 | 0.0 | 76.97 Neigh | 0.029697 | 0.029697 | 0.029697 | 0.0 | 9.84 Comm | 0.01113 | 0.01113 | 0.01113 | 0.0 | 3.69 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.12 Other | | 0.02826 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 86 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 : 519923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519923 -517.57775 -517.57775 -22411668 -4708141.7 -13091705 -49435158 -517.57775 0 520000 -522.58273 -522.58273 44618.922 1186.1225 44597.384 88073.259 -522.58273 0 520100 -522.58397 -522.58397 10898.355 -12431.614 31465.209 13661.469 -522.58397 0 520200 -522.58457 -522.58457 44356.086 8255.298 37463.595 87349.364 -522.58457 0 520300 -522.58516 -522.58516 -7377.0967 -17565.146 22163.756 -26729.9 -522.58516 0 520400 -522.5865 -522.5865 18143.576 4689.5459 20401.813 29339.369 -522.5865 0 520462 -522.58659 -522.58659 62719.219 29384.786 31185.345 127587.53 -522.58659 0 Loop time of 3.15417 on 1 procs for 539 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -517.57775327 -522.586585505 -522.586590694 Force two-norm initial, final = 42505.5 109.701 Force max component initial, final = 38871.2 100.328 Final line search alpha, max atom move = 5.54322e-07 5.56141e-05 Iterations, force evaluations = 539 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5014 | 2.5014 | 2.5014 | 0.0 | 79.30 Neigh | 0.24313 | 0.24313 | 0.24313 | 0.0 | 7.71 Comm | 0.11156 | 0.11156 | 0.11156 | 0.0 | 3.54 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.00 Modify | 0.0039442 | 0.0039442 | 0.0039442 | 0.0 | 0.13 Other | | 0.2941 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 737 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 : 520462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520462 -521.27781 -521.27781 1627470.1 314701.27 946089.41 3621619.7 -521.27781 0 520500 -522.53725 -522.53725 46774.846 56666.65 -8616.074 92273.961 -522.53725 0 520600 -522.53801 -522.53801 64769.169 65332.879 -2903.2246 131877.85 -522.53801 0 520700 -522.53886 -522.53886 66297.681 61848.178 1745.5735 135299.29 -522.53886 0 520800 -522.53998 -522.53998 65883.87 55275.067 7920.1521 134456.39 -522.53998 0 520900 -522.54092 -522.54092 67861.483 50154.232 14528.084 138902.13 -522.54092 0 521000 -522.54169 -522.54169 106458.53 65137.583 29999.181 224238.84 -522.54169 0 521009 -522.54171 -522.54171 15720.018 16372.897 6939.3541 23847.803 -522.54171 0 Loop time of 3.07866 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 = max force evaluations Energy initial, next-to-last, final = -521.277808737 -522.541712763 -522.541712766 Force two-norm initial, final = 3096.6 29.0489 Force max component initial, final = 2847.63 18.7524 Final line search alpha, max atom move = 1.2975e-07 2.43313e-06 Iterations, force evaluations = 547 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4247 | 2.4247 | 2.4247 | 0.0 | 78.76 Neigh | 0.25484 | 0.25484 | 0.25484 | 0.0 | 8.28 Comm | 0.10972 | 0.10972 | 0.10972 | 0.0 | 3.56 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.00 Modify | 0.003819 | 0.003819 | 0.003819 | 0.0 | 0.12 Other | | 0.2855 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 788 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 : 521009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521009 -521.17658 -521.17658 -467351.01 -58957.261 -275570.84 -1067524.9 -521.17658 0 521100 -522.44644 -522.44644 -17752.027 -27874.582 24374.101 -49755.599 -522.44644 0 521200 -522.44678 -522.44678 -34264.312 -37839.923 21148.144 -86101.158 -522.44678 0 521278 -522.44709 -522.44709 -19384.515 -28884.51 24035.141 -53304.176 -522.44709 0 Loop time of 1.68042 on 1 procs for 269 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.176584104 -522.447087648 -522.447087648 Force two-norm initial, final = 915.087 71.4875 Force max component initial, final = 839.49 41.9017 Final line search alpha, max atom move = 5.8265e-08 2.4414e-06 Iterations, force evaluations = 269 5314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3229 | 1.3229 | 1.3229 | 0.0 | 78.72 Neigh | 0.13887 | 0.13887 | 0.13887 | 0.0 | 8.26 Comm | 0.059723 | 0.059723 | 0.059723 | 0.0 | 3.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.0021353 | 0.0021353 | 0.0021353 | 0.0 | 0.13 Other | | 0.1568 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 419 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 : 521278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521278 -522.4066 -522.4066 -19642.302 -28853.448 23825.685 -53899.144 -522.4066 0 521300 -522.40663 -522.40663 -35832.289 -38611.02 20671.628 -89557.474 -522.40663 0 521400 -522.40701 -522.40701 1694.1886 -15984.17 27945.078 -6878.3418 -522.40701 0 521500 -522.40953 -522.40953 -1227329.4 -756490.03 -211905.23 -2713593 -522.40953 0 521600 -522.41453 -522.41453 -31350.233 -35746.874 20865.806 -79169.632 -522.41453 0 521700 -522.41497 -522.41497 28545.768 352.93877 32498.004 52786.36 -522.41497 0 521787 -522.41545 -522.41545 -37519.394 -39442.618 19583.131 -92698.695 -522.41545 0 Loop time of 3.21276 on 1 procs for 509 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.4066016 -522.415454356 -522.415454386 Force two-norm initial, final = 71.6764 85.3955 Force max component initial, final = 42.3154 72.7884 Final line search alpha, max atom move = 3.33716e-08 2.42907e-06 Iterations, force evaluations = 509 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.561 | 2.561 | 2.561 | 0.0 | 79.71 Neigh | 0.22677 | 0.22677 | 0.22677 | 0.0 | 7.06 Comm | 0.1134 | 0.1134 | 0.1134 | 0.0 | 3.53 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.00 Modify | 0.0041211 | 0.0041211 | 0.0041211 | 0.0 | 0.13 Other | | 0.3074 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 665 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 : 521787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521787 -522.3836 -522.3836 -37166.081 -39460.549 19757.964 -91795.657 -522.3836 0 521800 -522.3837 -522.3837 -25716.947 -32559.075 21978.42 -66570.185 -522.3837 0 521900 -524.75705 -524.75705 -390004.26 -58501.433 -264391.49 -847119.85 -524.75705 0 522000 -524.92408 -524.92408 -110013.05 94472.519 -195523.7 -228987.97 -524.92408 0 522100 -526.63857 -526.63857 -588679.73 -982651.78 522733.89 -1306121.3 -526.63857 0 522200 -526.65421 -526.65421 -157702.23 90543.264 -217990.73 -345659.21 -526.65421 0 522300 -526.658 -526.658 -210142.98 25348.033 -193863.78 -461913.2 -526.658 0 522320 -526.65868 -526.65868 -25952.687 8012.6374 -29554.495 -56316.203 -526.65868 0 Loop time of 3.27166 on 1 procs for 533 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.383599756 -526.658677593 -526.658678221 Force two-norm initial, final = 84.8211 68.7806 Force max component initial, final = 72.0811 44.3075 Final line search alpha, max atom move = 4.47395e-08 1.98229e-06 Iterations, force evaluations = 533 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5969 | 2.5969 | 2.5969 | 0.0 | 79.38 Neigh | 0.24674 | 0.24674 | 0.24674 | 0.0 | 7.54 Comm | 0.11519 | 0.11519 | 0.11519 | 0.0 | 3.52 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.00 Modify | 0.0040572 | 0.0040572 | 0.0040572 | 0.0 | 0.12 Other | | 0.3087 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 720 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522320 -526.6375 -526.6375 -25705.952 7924.8447 -29434.067 -55608.632 -526.6375 0 522400 -526.63938 -526.63938 -38374.847 17910.405 -49581.222 -83453.723 -526.63938 0 522500 -526.64053 -526.64053 -3926.1311 -48.604581 -3951.3333 -7778.4553 -526.64053 0 522600 -526.64092 -526.64092 9761.6527 165.09922 6758.2354 22361.623 -526.64092 0 522700 -526.64098 -526.64098 -12259.84 -2850.9285 -7740.1636 -26188.429 -526.64098 0 522799 -526.64098 -526.64098 -9593.3422 -1891.0602 -6584.6754 -20304.291 -526.64098 0 Loop time of 3.14903 on 1 procs for 479 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.637500029 -526.64098115 -526.64098115 Force two-norm initial, final = 68.5175 20.8335 Force max component initial, final = 43.8329 16.0045 Final line search alpha, max atom move = 7.62723e-08 1.2207e-06 Iterations, force evaluations = 479 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4618 | 2.4618 | 2.4618 | 0.0 | 78.18 Neigh | 0.27202 | 0.27202 | 0.27202 | 0.0 | 8.64 Comm | 0.11259 | 0.11259 | 0.11259 | 0.0 | 3.58 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.00 Modify | 0.0038521 | 0.0038521 | 0.0038521 | 0.0 | 0.12 Other | | 0.2987 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 832 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522799 -526.6286 -526.6286 -9386.3249 -1921.67 -6506.0856 -19731.219 -526.6286 0 522800 -526.6286 -526.6286 1621.9473 2289.7217 -1988.1431 4564.2633 -526.6286 0 522870 -526.62875 -526.62875 -13983.922 -8122.9227 -3893.0114 -29935.831 -526.62875 0 Loop time of 0.452576 on 1 procs for 71 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.628599227 -526.628753399 -526.628753399 Force two-norm initial, final = 20.4725 26.8929 Force max component initial, final = 15.5527 23.5962 Final line search alpha, max atom move = 5.1733e-08 1.2207e-06 Iterations, force evaluations = 71 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35578 | 0.35578 | 0.35578 | 0.0 | 78.61 Neigh | 0.038206 | 0.038206 | 0.038206 | 0.0 | 8.44 Comm | 0.016261 | 0.016261 | 0.016261 | 0.0 | 3.59 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.12 Other | | 0.04176 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 116 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 : 522870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522870 -526.62642 -526.62642 -13818.406 -8060.7662 -3863.0932 -29531.36 -526.62642 0 522900 -526.62642 -526.62642 -1724.431 1052.2915 -3431.4989 -2794.0856 -526.62642 0 522926 -526.62645 -526.62645 -11409.437 4318.1065 -14444.862 -24101.555 -526.62645 0 Loop time of 0.380182 on 1 procs for 56 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.626415253 -526.626453668 -526.626453668 Force two-norm initial, final = 26.5988 23.745 Force max component initial, final = 23.2774 18.9975 Final line search alpha, max atom move = 6.42561e-08 1.2207e-06 Iterations, force evaluations = 56 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27659 | 0.27659 | 0.27659 | 0.0 | 72.75 Neigh | 0.057355 | 0.057355 | 0.057355 | 0.0 | 15.09 Comm | 0.012675 | 0.012675 | 0.012675 | 0.0 | 3.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.12 Other | | 0.03311 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 88 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 : 522926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522926 -526.63408 -526.63408 -11291.183 4470.2622 -14465.463 -23878.349 -526.63408 0 523000 -526.63414 -526.63414 -939.20304 -1205.7258 -473.4808 -1138.4025 -526.63414 0 523100 -526.63415 -526.63415 -34182.498 -14145.371 -13890.533 -74511.59 -526.63415 0 523200 -526.63418 -526.63418 -3155.2693 -913.34723 -2526.6917 -6025.769 -526.63418 0 523300 -526.6342 -526.6342 2544.5928 -2900.8255 4029.4986 6505.1052 -526.6342 0 523384 -526.63421 -526.63421 -2115.1717 2134.5589 -4765.1261 -3714.9479 -526.63421 0 Loop time of 2.99518 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 = max force evaluations Energy initial, next-to-last, final = -526.634078505 -526.634214402 -526.634214407 Force two-norm initial, final = 23.6307 5.72769 Force max component initial, final = 18.8215 3.756 Final line search alpha, max atom move = 1.54759e-07 5.81276e-07 Iterations, force evaluations = 458 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3776 | 2.3776 | 2.3776 | 0.0 | 79.38 Neigh | 0.222 | 0.222 | 0.222 | 0.0 | 7.41 Comm | 0.10676 | 0.10676 | 0.10676 | 0.0 | 3.56 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.0038903 | 0.0038903 | 0.0038903 | 0.0 | 0.13 Other | | 0.2848 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 693 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 : 523384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523384 -526.65094 -526.65094 -2084.3418 2260.5039 -4835.4086 -3678.1206 -526.65094 0 523400 -526.65094 -526.65094 -2428.182 2205.647 -5053.8305 -4436.3625 -526.65094 0 523500 -526.65101 -526.65101 -2633.6869 -3782.8894 863.58785 -4981.7593 -526.65101 0 523600 -526.65102 -526.65102 -700.67508 254.11485 -1672.6779 -683.46217 -526.65102 0 523700 -526.65109 -526.65109 -15876.831 -1817.9334 -11653.633 -34158.926 -526.65109 0 523800 -526.65109 -526.65109 -3601.456 -2759.6143 -919.06519 -7125.6886 -526.65109 0 523848 -526.65112 -526.65112 -56273.666 -42340.384 -2891.3148 -123589.3 -526.65112 0 Loop time of 3.08716 on 1 procs for 464 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.650941603 -526.651120453 -526.651123732 Force two-norm initial, final = 5.7882 108.007 Force max component initial, final = 3.81137 97.4133 Final line search alpha, max atom move = 2.56888e-08 2.50243e-06 Iterations, force evaluations = 464 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4572 | 2.4572 | 2.4572 | 0.0 | 79.59 Neigh | 0.21618 | 0.21618 | 0.21618 | 0.0 | 7.00 Comm | 0.11265 | 0.11265 | 0.11265 | 0.0 | 3.65 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.0040596 | 0.0040596 | 0.0040596 | 0.0 | 0.13 Other | | 0.297 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 641 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 : 523848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523848 -514.36816 -514.36816 -36542365 -14473480 -11677980 -83475635 -514.36816 0 523900 -517.53715 -517.53715 -7579.6249 -11564.049 -790.77309 -10384.052 -517.53715 0 524000 -522.53201 -522.53201 -177144.11 -89390.992 -29963.767 -412077.56 -522.53201 0 524026 -522.53206 -522.53206 -19809.841 2741.6755 1284.4763 -63455.675 -522.53206 0 Loop time of 1.05533 on 1 procs for 178 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.368162706 -522.532057055 -522.532057055 Force two-norm initial, final = 69239.1 61.0295 Force max component initial, final = 65796.5 49.688 Final line search alpha, max atom move = 4.91347e-08 2.4414e-06 Iterations, force evaluations = 178 3295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82741 | 0.82741 | 0.82741 | 0.0 | 78.40 Neigh | 0.084925 | 0.084925 | 0.084925 | 0.0 | 8.05 Comm | 0.038633 | 0.038633 | 0.038633 | 0.0 | 3.66 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.0013142 | 0.0013142 | 0.0013142 | 0.0 | 0.12 Other | | 0.103 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 246 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524026 -523.32116 -523.32116 -4342613.8 -1864790.9 -1379192.2 -9783858.4 -523.32116 0 524100 -523.76461 -523.76461 -149547.41 -50785.09 -42375.314 -355481.83 -523.76461 0 524200 -523.76782 -523.76782 -69255.569 -22567.734 -11689.475 -173509.5 -523.76782 0 524300 -523.76808 -523.76808 -39037.556 -8085.742 -3199.657 -105827.27 -523.76808 0 524400 -523.76866 -523.76866 -26094.079 -1885.4938 320.73153 -76717.476 -523.76866 0 524407 -523.76866 -523.76866 -26094.074 -1885.4907 320.7327 -76717.463 -523.76866 0 Loop time of 2.49825 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 = -523.321162726 -523.768664339 -523.768664339 Force two-norm initial, final = 8072.75 74.6641 Force max component initial, final = 7714.57 60.497 Final line search alpha, max atom move = 4.03558e-08 2.44141e-06 Iterations, force evaluations = 381 7231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9335 | 1.9335 | 1.9335 | 0.0 | 77.39 Neigh | 0.21969 | 0.21969 | 0.21969 | 0.0 | 8.79 Comm | 0.092698 | 0.092698 | 0.092698 | 0.0 | 3.71 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.0032129 | 0.0032129 | 0.0032129 | 0.0 | 0.13 Other | | 0.2491 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 599 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 : 524407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524407 -522.61302 -522.61302 -29991.351 -3495.5728 -891.12833 -85587.353 -522.61302 0 524500 -522.61312 -522.61312 -31613.294 -4459.0366 -1223.0439 -89157.801 -522.61312 0 524600 -522.61341 -522.61341 -441207.68 -244477.94 -82630.14 -996514.96 -522.61341 0 524668 -522.61384 -522.61384 -33445.808 -5636.7517 -1663.0784 -93037.594 -522.61384 0 Loop time of 1.78316 on 1 procs for 261 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.613017394 -522.613840584 -522.613840584 Force two-norm initial, final = 80.272 75.6303 Force max component initial, final = 67.4853 73.3645 Final line search alpha, max atom move = 3.32778e-08 2.44141e-06 Iterations, force evaluations = 261 5097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.388 | 1.388 | 1.388 | 0.0 | 77.84 Neigh | 0.14888 | 0.14888 | 0.14888 | 0.0 | 8.35 Comm | 0.065673 | 0.065673 | 0.065673 | 0.0 | 3.68 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.0023258 | 0.0023258 | 0.0023258 | 0.0 | 0.13 Other | | 0.1782 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 410 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 : 524668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524668 -522.65925 -522.65925 -33676.14 -5704.0286 -1821.7081 -93502.684 -522.65925 0 524695 -522.65927 -522.65927 -28054.847 -2414.636 -707.85616 -81042.05 -522.65927 0 Loop time of 0.207549 on 1 procs for 27 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.659248261 -522.659268057 -522.659268057 Force two-norm initial, final = 75.9928 70.4638 Force max component initial, final = 73.7302 63.9046 Final line search alpha, max atom move = 3.82039e-08 2.44141e-06 Iterations, force evaluations = 27 537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15887 | 0.15887 | 0.15887 | 0.0 | 76.54 Neigh | 0.018847 | 0.018847 | 0.018847 | 0.0 | 9.08 Comm | 0.0073571 | 0.0073571 | 0.0073571 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.11 Other | | 0.02225 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 52 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 : 524695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524695 -522.70054 -522.70054 -28199.247 -2314.3527 -821.31477 -81462.075 -522.70054 0 524700 -522.70054 -522.70054 -27892.862 -2134.8735 -760.46652 -80783.245 -522.70054 0 524800 -522.70063 -522.70063 -32480.723 -4834.2588 -1679.9994 -90927.91 -522.70063 0 524900 -522.70069 -522.70069 -32654.567 -4944.8942 -1720.7519 -91298.055 -522.70069 0 524980 -522.70073 -522.70073 -30353.384 -3603.7699 -1268.6362 -86187.746 -522.70073 0 Loop time of 2.17125 on 1 procs for 285 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 = -522.700542556 -522.700734406 -522.700734406 Force two-norm initial, final = 70.765 72.6275 Force max component initial, final = 64.2358 67.9632 Final line search alpha, max atom move = 3.59225e-08 2.44141e-06 Iterations, force evaluations = 285 5479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6755 | 1.6755 | 1.6755 | 0.0 | 77.17 Neigh | 0.19336 | 0.19336 | 0.19336 | 0.0 | 8.91 Comm | 0.079529 | 0.079529 | 0.079529 | 0.0 | 3.66 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.002774 | 0.002774 | 0.002774 | 0.0 | 0.13 Other | | 0.22 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 490 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 : 524980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524980 -522.73105 -522.73105 -30377.204 -3356.7817 -1323.9738 -86450.856 -522.73105 0 525000 -522.73105 -522.73105 -23330.273 769.7201 74.395755 -70834.935 -522.73105 0 525100 -522.73113 -522.73113 12279.655 21620.587 7139.6283 8078.7499 -522.73113 0 525191 -522.73126 -522.73126 -33359.222 -5133.5179 -1937.1006 -93007.046 -522.73126 0 Loop time of 1.40231 on 1 procs for 211 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.731045488 -522.731256252 -522.731256252 Force two-norm initial, final = 72.8158 75.3931 Force max component initial, final = 68.1704 73.3415 Final line search alpha, max atom move = 3.32882e-08 2.44141e-06 Iterations, force evaluations = 211 4073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0849 | 1.0849 | 1.0849 | 0.0 | 77.37 Neigh | 0.12436 | 0.12436 | 0.12436 | 0.0 | 8.87 Comm | 0.052327 | 0.052327 | 0.052327 | 0.0 | 3.73 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.0017631 | 0.0017631 | 0.0017631 | 0.0 | 0.13 Other | | 0.1389 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 354 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525191 -522.74512 -522.74512 -33223.737 -4780.4969 -1948.7333 -92941.981 -522.74512 0 525200 -522.74512 -522.74512 -1562.637 13767.276 4339.2643 -22794.451 -522.74512 0 525234 -522.74526 -522.74526 -31645.414 -3875.4056 -1648.7746 -89412.062 -522.74526 0 Loop time of 0.247415 on 1 procs for 43 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 = -522.745120373 -522.745256586 -522.745256586 Force two-norm initial, final = 75.3285 73.7873 Force max component initial, final = 73.2899 70.5071 Final line search alpha, max atom move = 3.46264e-08 2.44141e-06 Iterations, force evaluations = 43 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19071 | 0.19071 | 0.19071 | 0.0 | 77.08 Neigh | 0.023807 | 0.023807 | 0.023807 | 0.0 | 9.62 Comm | 0.0092273 | 0.0092273 | 0.0092273 | 0.0 | 3.73 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.13 Other | | 0.02332 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 76 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 : 525234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525234 -522.73857 -522.73857 -31523.085 -3597.0675 -1688.7467 -89283.442 -522.73857 0 525300 -522.73866 -522.73866 -5516.0851 11624.24 3466.3832 -31638.878 -522.73866 0 525400 -522.73925 -522.73925 -145784.36 -70641.837 -24451.485 -342259.76 -522.73925 0 525478 -522.74083 -522.74083 -30337.742 -3225.7067 -1673.7226 -86113.795 -522.74083 0 Loop time of 1.42068 on 1 procs for 244 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.738566709 -522.740831618 -522.740831618 Force two-norm initial, final = 73.681 72.5017 Force max component initial, final = 70.4055 67.9177 Final line search alpha, max atom move = 3.59466e-08 2.44141e-06 Iterations, force evaluations = 244 4651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1075 | 1.1075 | 1.1075 | 0.0 | 77.95 Neigh | 0.12219 | 0.12219 | 0.12219 | 0.0 | 8.60 Comm | 0.052755 | 0.052755 | 0.052755 | 0.0 | 3.71 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.0018945 | 0.0018945 | 0.0018945 | 0.0 | 0.13 Other | | 0.1363 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 385 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 : 525478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525478 -521.49453 -521.49453 -18883605 -8026981.5 -6018922.6 -42604911 -521.49453 0 525500 -523.75922 -523.75922 -29732.107 -854.14488 -3262.3827 -85079.793 -523.75922 0 525557 -523.7593 -523.7593 -30015.053 -3171.3702 -1718.6991 -85155.088 -523.7593 0 Loop time of 0.436318 on 1 procs for 79 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.494526015 -523.759304788 -523.759304788 Force two-norm initial, final = 36326.5 77.0714 Force max component initial, final = 33601.1 67.1599 Final line search alpha, max atom move = 3.63522e-08 2.44141e-06 Iterations, force evaluations = 79 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33338 | 0.33338 | 0.33338 | 0.0 | 76.41 Neigh | 0.044757 | 0.044757 | 0.044757 | 0.0 | 10.26 Comm | 0.016551 | 0.016551 | 0.016551 | 0.0 | 3.79 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.12 Other | | 0.04108 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 140 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525557 -512.41598 -512.41598 13603761 20050241 15041861 5719181.6 -512.41598 0 525600 -517.13993 -517.13993 43318.965 76532.503 57826.94 -4402.5486 -517.13993 0 525700 -524.69462 -524.69462 -5163.1817 -10359.592 -11641.707 6511.7541 -524.69462 0 525800 -524.695 -524.695 -17877.865 -16251.699 -15668.302 -21713.595 -524.695 0 525882 -524.69624 -524.69624 -18605.448 -16786.235 -14949.076 -24081.033 -524.69624 0 Loop time of 1.804 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 = -512.415980769 -524.696237237 -524.696237237 Force two-norm initial, final = 20959.6 27.0937 Force max component initial, final = 15812.3 19.196 Final line search alpha, max atom move = 6.35916e-08 1.2207e-06 Iterations, force evaluations = 325 6091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4158 | 1.4158 | 1.4158 | 0.0 | 78.48 Neigh | 0.14536 | 0.14536 | 0.14536 | 0.0 | 8.06 Comm | 0.067539 | 0.067539 | 0.067539 | 0.0 | 3.74 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.0023496 | 0.0023496 | 0.0023496 | 0.0 | 0.13 Other | | 0.1729 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 466 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 : 525882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525882 -524.61365 -524.61365 -18408.459 -16581.81 -14902.372 -23741.195 -524.61365 0 525900 -524.61369 -524.61369 -14822.196 -14364.719 -14257.588 -15844.281 -524.61369 0 525982 -524.61374 -524.61374 -14383.56 -14164.499 -14091.571 -14894.61 -524.61374 0 Loop time of 0.671639 on 1 procs for 100 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.613654611 -524.613741839 -524.613741839 Force two-norm initial, final = 26.841 24.7077 Force max component initial, final = 18.8838 11.8471 Final line search alpha, max atom move = 1.03038e-07 1.2207e-06 Iterations, force evaluations = 100 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52489 | 0.52489 | 0.52489 | 0.0 | 78.15 Neigh | 0.055568 | 0.055568 | 0.055568 | 0.0 | 8.27 Comm | 0.024906 | 0.024906 | 0.024906 | 0.0 | 3.71 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.13 Other | | 0.0654 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 172 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 : 525982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525982 -524.51084 -524.51084 -13607.63 -13939.966 -13924.805 -12958.118 -524.51084 0 526000 -524.51087 -524.51087 -26059.023 -19807.712 -17960.414 -40408.943 -524.51087 0 526100 -524.51098 -524.51098 1406.4622 -6859.5162 -9010.7236 20089.626 -524.51098 0 526169 -524.51104 -524.51104 -15032.203 -14590.589 -14348.356 -16157.665 -524.51104 0 Loop time of 1.21747 on 1 procs for 187 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.510843683 -524.511037119 -524.511037119 Force two-norm initial, final = 23.8468 25.2775 Force max component initial, final = 11.0878 12.8515 Final line search alpha, max atom move = 9.49852e-08 1.2207e-06 Iterations, force evaluations = 187 3976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96334 | 0.96334 | 0.96334 | 0.0 | 79.13 Neigh | 0.087197 | 0.087197 | 0.087197 | 0.0 | 7.16 Comm | 0.044455 | 0.044455 | 0.044455 | 0.0 | 3.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.0015829 | 0.0015829 | 0.0015829 | 0.0 | 0.13 Other | | 0.1209 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 271 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 : 526169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526169 -524.39226 -524.39226 -14790.712 -14628.574 -14530.04 -15213.522 -524.39226 0 526200 -524.39229 -524.39229 -65828.84 -38709.775 -31048.737 -127728.01 -524.39229 0 526300 -524.39238 -524.39238 -60379.374 -36117.007 -29238.001 -115783.12 -524.39238 0 526325 -524.3924 -524.3924 -15222.781 -14841.073 -14557.858 -16269.411 -524.3924 0 Loop time of 1.20734 on 1 procs for 156 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 = -524.39226176 -524.39240111 -524.39240111 Force two-norm initial, final = 24.9817 25.5418 Force max component initial, final = 12.1006 12.9402 Final line search alpha, max atom move = 9.43339e-08 1.2207e-06 Iterations, force evaluations = 156 3233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9507 | 0.9507 | 0.9507 | 0.0 | 78.74 Neigh | 0.091226 | 0.091226 | 0.091226 | 0.0 | 7.56 Comm | 0.043293 | 0.043293 | 0.043293 | 0.0 | 3.59 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.0016072 | 0.0016072 | 0.0016072 | 0.0 | 0.13 Other | | 0.1205 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 242 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 : 526325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526325 -524.26121 -524.26121 -14879.627 -15038.046 -14420.486 -15180.348 -524.26121 0 526400 -524.26134 -524.26134 -50927.442 -31882.806 -26225.413 -94674.107 -524.26134 0 526500 -524.26324 -524.26324 -59901.4 -35828.043 -28833.097 -115043.06 -524.26324 0 526600 -524.26348 -524.26348 -13299.075 -13837.546 -13663.067 -12396.611 -524.26348 0 526700 -524.26485 -524.26485 -5920.9744 -10043.492 -11153.476 3434.0446 -524.26485 0 526800 -524.26726 -524.26726 -16008.548 -15082.992 -13322.154 -19620.499 -524.26726 0 526823 -524.26734 -524.26734 -16514.395 -14752.142 -14046.436 -20744.608 -524.26734 0 Loop time of 3.40154 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 = max force evaluations Energy initial, next-to-last, final = -524.261210878 -524.267336228 -524.26733623 Force two-norm initial, final = 25.1393 26.2381 Force max component initial, final = 12.0741 16.4888 Final line search alpha, max atom move = 7.36783e-08 1.21487e-06 Iterations, force evaluations = 498 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7059 | 2.7059 | 2.7059 | 0.0 | 79.55 Neigh | 0.22742 | 0.22742 | 0.22742 | 0.0 | 6.69 Comm | 0.12204 | 0.12204 | 0.12204 | 0.0 | 3.59 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.0046439 | 0.0046439 | 0.0046439 | 0.0 | 0.14 Other | | 0.3414 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 623 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 : 526823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526823 -524.71742 -524.71742 -3641231.4 -6429862.7 -2179745 -2314086.6 -524.71742 0 526900 -525.00306 -525.00306 -14615.932 -760.52462 26025.948 -69113.219 -525.00306 0 527000 -526.68268 -526.68268 -252101.35 363052.16 -209065.02 -910291.2 -526.68268 0 527100 -526.6841 -526.6841 -3382.2411 -2088.5613 -2565.4754 -5492.6866 -526.6841 0 527200 -526.68411 -526.68411 -5880.9928 5040.5564 -4995.444 -17688.091 -526.68411 0 527234 -526.68411 -526.68411 -4889.9347 5427.6285 -4588.1282 -15509.304 -526.68411 0 Loop time of 2.58018 on 1 procs for 411 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 = -524.717420111 -526.684105979 -526.684105979 Force two-norm initial, final = 5818.72 14.621 Force max component initial, final = 5111.27 12.3236 Final line search alpha, max atom move = 9.90542e-08 1.2207e-06 Iterations, force evaluations = 411 8020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0123 | 2.0123 | 2.0123 | 0.0 | 77.99 Neigh | 0.22283 | 0.22283 | 0.22283 | 0.0 | 8.64 Comm | 0.093864 | 0.093864 | 0.093864 | 0.0 | 3.64 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.0033481 | 0.0033481 | 0.0033481 | 0.0 | 0.13 Other | | 0.2478 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 664 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 : 527234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527234 -514.71245 -514.71245 20194173 25172153 37796719 -2386352.8 -514.71245 0 527300 -526.09062 -526.09062 -13392210 -6485967.3 -9418339.7 -24272322 -526.09062 0 527400 -526.23383 -526.23383 15926.783 27924.243 60214.02 -40357.916 -526.23383 0 527500 -526.23738 -526.23738 92598.732 -22824.036 92281.791 208338.44 -526.23738 0 527520 -526.23761 -526.23761 -107421.41 -13764.363 -57708.87 -250790.99 -526.23761 0 Loop time of 1.71429 on 1 procs for 286 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 = -514.712453879 -526.237612464 -526.237612464 Force two-norm initial, final = 36657.1 209.662 Force max component initial, final = 30033.9 199.395 Final line search alpha, max atom move = 2.44882e-08 4.88281e-06 Iterations, force evaluations = 286 4897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.364 | 1.364 | 1.364 | 0.0 | 79.56 Neigh | 0.10954 | 0.10954 | 0.10954 | 0.0 | 6.39 Comm | 0.061938 | 0.061938 | 0.061938 | 0.0 | 3.61 Output | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Modify | 0.0024328 | 0.0024328 | 0.0024328 | 0.0 | 0.14 Other | | 0.1764 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 301 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527520 -519.75544 -519.75544 -20121505 -2712155.5 -12046350 -45606011 -519.75544 0 527600 -526.57385 -526.57385 -69320.248 -19801.057 -53040.441 -135119.25 -526.57385 0 527700 -526.57449 -526.57449 -53842.893 -20643.972 -41399.465 -99485.24 -526.57449 0 527754 -526.57521 -526.57521 -38710.559 13153.596 -62337.382 -66947.89 -526.57521 0 Loop time of 1.52703 on 1 procs for 234 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -519.755444199 -526.575206543 -526.575206543 Force two-norm initial, final = 39485.3 74.8436 Force max component initial, final = 36255.5 53.2155 Final line search alpha, max atom move = 4.58777e-08 2.44141e-06 Iterations, force evaluations = 234 4280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2133 | 1.2133 | 1.2133 | 0.0 | 79.45 Neigh | 0.099971 | 0.099971 | 0.099971 | 0.0 | 6.55 Comm | 0.054968 | 0.054968 | 0.054968 | 0.0 | 3.60 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.0020936 | 0.0020936 | 0.0020936 | 0.0 | 0.14 Other | | 0.1567 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 266 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 : 527754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527754 -525.26468 -525.26468 11476252 1551174 6498152.7 26379430 -525.26468 0 527800 -526.70899 -526.70899 19968610 3862988.2 12004433 44038409 -526.70899 0 527900 -527.5151 -527.5151 -97296.268 -40643.478 -53911.26 -197334.07 -527.5151 0 528000 -527.51555 -527.51555 -55140.41 -33255.204 -28647.142 -103518.88 -527.51555 0 528100 -527.51578 -527.51578 -62676.79 -23325.676 -43678.211 -121026.48 -527.51578 0 528154 -527.5163 -527.5163 -49757.812 -8792.9033 -47396.613 -93083.92 -527.5163 0 Loop time of 2.63784 on 1 procs for 400 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.264683055 -527.516302398 -527.516302398 Force two-norm initial, final = 22694.3 84.2429 Force max component initial, final = 20967 73.9559 Final line search alpha, max atom move = 3.30116e-08 2.44141e-06 Iterations, force evaluations = 400 7392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1085 | 2.1085 | 2.1085 | 0.0 | 79.93 Neigh | 0.15627 | 0.15627 | 0.15627 | 0.0 | 5.92 Comm | 0.094794 | 0.094794 | 0.094794 | 0.0 | 3.59 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.0036242 | 0.0036242 | 0.0036242 | 0.0 | 0.14 Other | | 0.2746 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 404 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 : 528154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528154 -525.51645 -525.51645 301844.69 46538.282 153281.02 705714.75 -525.51645 0 528200 -525.5493 -525.5493 -92440.607 50910.733 -135127.76 -193104.8 -525.5493 0 528300 -525.5511 -525.5511 -42768.806 -8586.9971 -41549.942 -78169.478 -525.5511 0 528400 -525.55137 -525.55137 -10076.86 -12753.172 -12936.986 -4540.4216 -525.55137 0 528426 -525.55171 -525.55171 -45603.871 -25063.47 -29872.988 -81875.154 -525.55171 0 Loop time of 1.77842 on 1 procs for 272 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 = -525.516448866 -525.55170903 -525.55170903 Force two-norm initial, final = 609.525 85.9667 Force max component initial, final = 560.845 65.0613 Final line search alpha, max atom move = 3.75247e-08 2.44141e-06 Iterations, force evaluations = 272 5028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.43 | 1.43 | 1.43 | 0.0 | 80.41 Neigh | 0.092624 | 0.092624 | 0.092624 | 0.0 | 5.21 Comm | 0.064046 | 0.064046 | 0.064046 | 0.0 | 3.60 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.00 Modify | 0.0025008 | 0.0025008 | 0.0025008 | 0.0 | 0.14 Other | | 0.1892 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 250 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 : 528426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528426 -525.38546 -525.38546 -32918.616 -22410.848 -22835.233 -53509.768 -525.38546 0 528500 -525.40433 -525.40433 -393865.32 -233338.76 -69205.538 -879051.65 -525.40433 0 528536 -525.40941 -525.40941 -5875.7224 1114.9543 1928.8717 -20670.993 -525.40941 0 Loop time of 0.78309 on 1 procs for 110 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.385459294 -525.409412625 -525.409412625 Force two-norm initial, final = 69.3946 17.5404 Force max component initial, final = 42.523 16.2863 Final line search alpha, max atom move = 7.49525e-08 1.2207e-06 Iterations, force evaluations = 110 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61244 | 0.61244 | 0.61244 | 0.0 | 78.21 Neigh | 0.060068 | 0.060068 | 0.060068 | 0.0 | 7.67 Comm | 0.028768 | 0.028768 | 0.028768 | 0.0 | 3.67 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.13 Other | | 0.08077 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 157 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528536 -525.3455 -525.3455 -5784.4686 1229.7112 1764.588 -20347.705 -525.3455 0 528600 -525.34552 -525.34552 15545.686 10217.473 9589.0773 26830.507 -525.34552 0 528700 -525.34558 -525.34558 -5342.3722 1748.4331 1548.7215 -19324.271 -525.34558 0 528800 -525.34559 -525.34559 -4274.9621 2111.5618 2022.7006 -16959.149 -525.34559 0 528900 -525.34561 -525.34561 -5381.149 1594.8259 1654.4407 -19392.714 -525.34561 0 529000 -525.34562 -525.34562 -6184.366 1229.9565 1376.4422 -21159.497 -525.34562 0 529029 -525.34562 -525.34562 -20690.622 -4584.9813 -4247.6291 -53239.256 -525.34562 0 Loop time of 3.83931 on 1 procs for 493 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.345504515 -525.345624334 -525.345624423 Force two-norm initial, final = 17.3464 43.4383 Force max component initial, final = 16.0696 42.0469 Final line search alpha, max atom move = 1.49123e-07 6.27016e-06 Iterations, force evaluations = 493 10023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9727 | 2.9727 | 2.9727 | 0.0 | 77.43 Neigh | 0.32652 | 0.32652 | 0.32652 | 0.0 | 8.50 Comm | 0.14124 | 0.14124 | 0.14124 | 0.0 | 3.68 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.0050461 | 0.0050461 | 0.0050461 | 0.0 | 0.13 Other | | 0.3937 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 832 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 : 529029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529029 -525.31133 -525.31133 -20644.206 -4623.8143 -4330.6824 -52978.122 -525.31133 0 529042 -525.31133 -525.31133 -6535.196 1047.1013 1122.2721 -21774.961 -525.31133 0 Loop time of 0.105543 on 1 procs for 13 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.311329134 -525.311329609 -525.311329609 Force two-norm initial, final = 43.2499 17.7477 Force max component initial, final = 41.8404 17.1972 Final line search alpha, max atom move = 7.09828e-08 1.2207e-06 Iterations, force evaluations = 13 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079926 | 0.079926 | 0.079926 | 0.0 | 75.73 Neigh | 0.01063 | 0.01063 | 0.01063 | 0.0 | 10.07 Comm | 0.0039601 | 0.0039601 | 0.0039601 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.13 Other | | 0.01089 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 26 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 : 529042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529042 -525.29791 -525.29791 190399.76 472269.92 4795.4127 94133.941 -525.29791 0 529100 -525.36689 -525.36689 -131997.12 444809.93 -126226.56 -714574.72 -525.36689 0 529200 -525.38088 -525.38088 -85424.009 93213.697 -76340.618 -273145.11 -525.38088 0 529300 -525.38132 -525.38132 6683.4954 8452.3024 1454.2378 10143.946 -525.38132 0 529400 -525.38132 -525.38132 -1613.0588 142.11012 -1031.6877 -3949.5988 -525.38132 0 529500 -525.38132 -525.38132 1936.3653 2242.8587 -395.20366 3961.4408 -525.38132 0 529560 -525.38135 -525.38135 -784.39861 8725.8486 -7754.9788 -3324.0656 -525.38135 0 Loop time of 3.94956 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 = max force evaluations Energy initial, next-to-last, final = -525.297909372 -525.381346281 -525.381346352 Force two-norm initial, final = 385.369 11.3363 Force max component initial, final = 372.984 6.89221 Final line search alpha, max atom move = 1.53699e-07 1.05933e-06 Iterations, force evaluations = 518 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0478 | 3.0478 | 3.0478 | 0.0 | 77.17 Neigh | 0.34751 | 0.34751 | 0.34751 | 0.0 | 8.80 Comm | 0.14508 | 0.14508 | 0.14508 | 0.0 | 3.67 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.0052328 | 0.0052328 | 0.0052328 | 0.0 | 0.13 Other | | 0.4039 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 864 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 : 529560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529560 -525.32704 -525.32704 2000.5053 15527.456 -7679.3123 -1846.6283 -525.32704 0 529600 -525.32705 -525.32705 390.17089 3315.3643 3302.204 -5447.0557 -525.32705 0 529700 -525.32707 -525.32707 1172.8323 3582.2431 3635.1457 -3698.8921 -525.32707 0 529800 -525.32708 -525.32708 -7200.6769 241.06605 365.40771 -22208.504 -525.32708 0 529900 -525.32709 -525.32709 -7503.8474 111.62812 245.92365 -22869.094 -525.32709 0 529907 -525.32709 -525.32709 -7446.6278 134.63617 268.04497 -22742.565 -525.32709 0 Loop time of 2.37453 on 1 procs for 347 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 = -525.327042127 -525.327094962 -525.327094962 Force two-norm initial, final = 15.0845 18.5145 Force max component initial, final = 12.2667 17.9668 Final line search alpha, max atom move = 6.79421e-08 1.2207e-06 Iterations, force evaluations = 347 6770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8429 | 1.8429 | 1.8429 | 0.0 | 77.61 Neigh | 0.21068 | 0.21068 | 0.21068 | 0.0 | 8.87 Comm | 0.086752 | 0.086752 | 0.086752 | 0.0 | 3.65 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.0030689 | 0.0030689 | 0.0030689 | 0.0 | 0.13 Other | | 0.2311 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 565 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 : 529907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529907 -525.37711 -525.37711 -7589.806 96.73771 317.22773 -23183.384 -525.37711 0 529966 -525.37712 -525.37712 -7260.1063 291.85697 375.34925 -22447.525 -525.37712 0 Loop time of 0.354074 on 1 procs for 59 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.377114827 -525.37712342 -525.37712342 Force two-norm initial, final = 18.8398 18.3117 Force max component initial, final = 18.315 17.7337 Final line search alpha, max atom move = 6.88351e-08 1.2207e-06 Iterations, force evaluations = 59 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27513 | 0.27513 | 0.27513 | 0.0 | 77.70 Neigh | 0.033047 | 0.033047 | 0.033047 | 0.0 | 9.33 Comm | 0.012756 | 0.012756 | 0.012756 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.12 Other | | 0.03271 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 101 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 : 529966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529966 -525.4579 -525.4579 -7489.8181 214.55815 425.74707 -23109.76 -525.4579 0 530000 -525.45791 -525.45791 -34861.921 -10805.345 -10146.767 -83633.653 -525.45791 0 530025 -525.45791 -525.45791 -7277.7701 336.2193 466.80901 -22636.339 -525.45791 0 Loop time of 0.352493 on 1 procs for 59 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.457902405 -525.457908193 -525.457908193 Force two-norm initial, final = 18.8011 18.3037 Force max component initial, final = 18.2569 17.8829 Final line search alpha, max atom move = 6.82576e-08 1.22064e-06 Iterations, force evaluations = 59 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27469 | 0.27469 | 0.27469 | 0.0 | 77.93 Neigh | 0.032333 | 0.032333 | 0.032333 | 0.0 | 9.17 Comm | 0.01275 | 0.01275 | 0.01275 | 0.0 | 3.62 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.12 Other | | 0.0323 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 100 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530025 -525.56513 -525.56513 -7517.3335 419.64175 465.8686 -23437.511 -525.56513 0 530100 -525.56519 -525.56519 -6446.6762 995.21483 697.5279 -21032.771 -525.56519 0 530134 -525.56519 -525.56519 -5242.8738 1247.7879 1383.4044 -18359.814 -525.56519 0 Loop time of 0.653152 on 1 procs for 109 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.565132567 -525.565188055 -525.565188055 Force two-norm initial, final = 18.9052 16.5808 Force max component initial, final = 18.5158 14.5046 Final line search alpha, max atom move = 8.41596e-08 1.2207e-06 Iterations, force evaluations = 109 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50984 | 0.50984 | 0.50984 | 0.0 | 78.06 Neigh | 0.057617 | 0.057617 | 0.057617 | 0.0 | 8.82 Comm | 0.02379 | 0.02379 | 0.02379 | 0.0 | 3.64 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.12 Other | | 0.06109 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 176 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 : 530134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530134 -525.69799 -525.69799 24370.596 23451.507 1881.2351 47779.045 -525.69799 0 530200 -525.6982 -525.6982 -11011.427 -28501.965 26104.261 -30636.578 -525.6982 0 530300 -525.74567 -525.74567 -124324.93 -57398.142 -32189.689 -283386.96 -525.74567 0 530400 -525.74724 -525.74724 -24793.241 1592.6947 -15289.427 -60682.989 -525.74724 0 530500 -525.7473 -525.7473 -30462.962 -13944.506 -4486.6918 -72957.688 -525.7473 0 530600 -525.74736 -525.74736 -33214.155 -10697.86 -10275.07 -78669.536 -525.74736 0 530619 -525.74736 -525.74736 -5734.4491 405.76538 303.463 -17912.576 -525.74736 0 Loop time of 2.91791 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.697990677 -525.747363286 -525.747363286 Force two-norm initial, final = 45.5984 15.0446 Force max component initial, final = 37.7463 14.1601 Final line search alpha, max atom move = 8.62053e-08 1.22068e-06 Iterations, force evaluations = 485 9317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2669 | 2.2669 | 2.2669 | 0.0 | 77.69 Neigh | 0.27237 | 0.27237 | 0.27237 | 0.0 | 9.33 Comm | 0.10555 | 0.10555 | 0.10555 | 0.0 | 3.62 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.0037088 | 0.0037088 | 0.0037088 | 0.0 | 0.13 Other | | 0.2693 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 830 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 : 530619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530619 -525.81141 -525.81141 -1029458.2 -704285.81 -22629.102 -2361459.8 -525.81141 0 530700 -525.89957 -525.89957 -331261.95 -124792.21 -131784.41 -737209.21 -525.89957 0 530800 -525.90115 -525.90115 -42300.682 -17670.349 -17802.588 -91429.11 -525.90115 0 530900 -525.90129 -525.90129 -4038.9618 -3631.5433 -3712.244 -4773.0981 -525.90129 0 531000 -525.90131 -525.90131 3342.2798 -908.67356 -940.1631 11875.676 -525.90131 0 531043 -525.90132 -525.90132 -12915.867 -7449.5812 -7210.9308 -24087.088 -525.90132 0 Loop time of 2.53823 on 1 procs for 424 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.811411809 -525.901323193 -525.901323193 Force two-norm initial, final = 2045.38 22.2507 Force max component initial, final = 1866.95 19.0431 Final line search alpha, max atom move = 6.4102e-08 1.2207e-06 Iterations, force evaluations = 424 7984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9855 | 1.9855 | 1.9855 | 0.0 | 78.23 Neigh | 0.22089 | 0.22089 | 0.22089 | 0.0 | 8.70 Comm | 0.090845 | 0.090845 | 0.090845 | 0.0 | 3.58 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.0031672 | 0.0031672 | 0.0031672 | 0.0 | 0.12 Other | | 0.2377 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 662 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 : 531043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531043 -525.96035 -525.96035 -9657.3238 2195.7071 -3789.0428 -27378.636 -525.96035 0 531100 -525.96035 -525.96035 -6611.4616 811.96597 4.1624007 -20650.513 -525.96035 0 531200 -525.96036 -525.96036 -6734.3471 326.58432 389.86135 -20919.487 -525.96036 0 531300 -525.96036 -525.96036 -7490.8017 -5.7348934 121.15646 -22587.827 -525.96036 0 531400 -525.96038 -525.96038 -40874.371 -13382.038 -12870.006 -96371.069 -525.96038 0 531500 -525.9604 -525.9604 -6850.6732 238.45515 352.88708 -21143.362 -525.9604 0 531518 -525.9604 -525.9604 -7513.0033 -29.605412 97.780103 -22607.185 -525.9604 0 Loop time of 3.06493 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 = -525.960347822 -525.960400634 -525.960400634 Force two-norm initial, final = 23.2741 18.1203 Force max component initial, final = 21.6446 17.8727 Final line search alpha, max atom move = 6.82999e-08 1.2207e-06 Iterations, force evaluations = 475 9934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3825 | 2.3825 | 2.3825 | 0.0 | 77.74 Neigh | 0.28676 | 0.28676 | 0.28676 | 0.0 | 9.36 Comm | 0.11033 | 0.11033 | 0.11033 | 0.0 | 3.60 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.0038307 | 0.0038307 | 0.0038307 | 0.0 | 0.12 Other | | 0.2814 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 896 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 : 531518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531518 -526.08739 -526.08739 -7914.5786 141.25205 32.7248 -23917.713 -526.08739 0 531600 -526.08756 -526.08756 -5219.1184 1763.9368 415.21192 -17836.504 -526.08756 0 531700 -526.08759 -526.08759 -16161.879 -3501.7055 -2981.7955 -42002.136 -526.08759 0 531800 -526.0876 -526.0876 -6863.6824 363.86055 481.23574 -21436.143 -526.0876 0 531900 -526.0876 -526.0876 -7256.4375 204.66711 328.43238 -22302.412 -526.0876 0 532000 -526.08761 -526.08761 -7239.5866 210.48818 333.98854 -22263.236 -526.08761 0 532004 -526.08761 -526.08761 306.75194 3246.8324 3253.7365 -5580.3131 -526.08761 0 Loop time of 3.31436 on 1 procs for 486 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.087388528 -526.087606806 -526.087606902 Force two-norm initial, final = 19.1424 5.91553 Force max component initial, final = 18.9087 4.41188 Final line search alpha, max atom move = 3.46758e-08 1.52986e-07 Iterations, force evaluations = 486 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5687 | 2.5687 | 2.5687 | 0.0 | 77.50 Neigh | 0.31354 | 0.31354 | 0.31354 | 0.0 | 9.46 Comm | 0.11942 | 0.11942 | 0.11942 | 0.0 | 3.60 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.00 Modify | 0.0042045 | 0.0042045 | 0.0042045 | 0.0 | 0.13 Other | | 0.3084 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 910 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 : 532004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532004 -521.71247 -521.71247 -14064081 -3168407.6 -30456675 -8567160.7 -521.71247 0 532100 -523.99885 -523.99885 -2567.8355 -7157.8303 13157.278 -13702.954 -523.99885 0 532200 -528.83165 -528.83165 -90381.427 -54116.782 24719.303 -241746.8 -528.83165 0 532300 -528.83183 -528.83183 1134.7796 178.99039 5319.3584 -2094.0101 -528.83183 0 532400 -528.83185 -528.83185 4624.2422 2379.6292 1970.0116 9523.0856 -528.83185 0 532500 -528.83212 -528.83212 -44722.815 -7820.1631 -50568.708 -75779.574 -528.83212 0 532547 -528.83213 -528.83213 296.89307 -122.04923 3955.4819 -2942.7535 -528.83213 0 Loop time of 3.13427 on 1 procs for 543 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.712472852 -528.832126041 -528.832126111 Force two-norm initial, final = 25837.1 6.65338 Force max component initial, final = 24079.2 3.12641 Final line search alpha, max atom move = 4.56018e-07 1.4257e-06 Iterations, force evaluations = 543 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5045 | 2.5045 | 2.5045 | 0.0 | 79.91 Neigh | 0.22496 | 0.22496 | 0.22496 | 0.0 | 7.18 Comm | 0.10937 | 0.10937 | 0.10937 | 0.0 | 3.49 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.0038741 | 0.0038741 | 0.0038741 | 0.0 | 0.12 Other | | 0.2915 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 678 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 : 532547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532547 -526.30843 -526.30843 -30569.577 -22569.671 8994.9459 -78134.007 -526.30843 0 532600 -526.30863 -526.30863 -33466.986 -16853.727 825.04577 -84372.277 -526.30863 0 532700 -526.30885 -526.30885 -34490.719 -9891.8258 -7144.1689 -86436.164 -526.30885 0 532739 -526.30932 -526.30932 -35932.738 -27104.868 8601.1665 -89294.513 -526.30932 0 Loop time of 1.14174 on 1 procs for 192 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.308429847 -526.309318406 -526.309318406 Force two-norm initial, final = 67.8265 75.6557 Force max component initial, final = 61.743 70.5633 Final line search alpha, max atom move = 3.45988e-08 2.44141e-06 Iterations, force evaluations = 192 3582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8888 | 0.8888 | 0.8888 | 0.0 | 77.85 Neigh | 0.10551 | 0.10551 | 0.10551 | 0.0 | 9.24 Comm | 0.041215 | 0.041215 | 0.041215 | 0.0 | 3.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.0015194 | 0.0015194 | 0.0015194 | 0.0 | 0.13 Other | | 0.1047 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 318 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 : 532739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532739 -526.3871 -526.3871 -13265.887 -11011.544 9045.438 -37831.553 -526.3871 0 532800 -526.38712 -526.38712 -3578.2653 3608.197 2010.2133 -16353.206 -526.38712 0 532900 -526.38715 -526.38715 -30663.107 -47593.698 31971.858 -76367.48 -526.38715 0 532944 -526.38717 -526.38717 -4177.5927 1506.4876 3616.1261 -17655.392 -526.38717 0 Loop time of 1.3368 on 1 procs for 205 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.38709548 -526.387172562 -526.387172562 Force two-norm initial, final = 32.5127 14.5084 Force max component initial, final = 29.8954 13.9519 Final line search alpha, max atom move = 8.74935e-08 1.2207e-06 Iterations, force evaluations = 205 4103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0352 | 1.0352 | 1.0352 | 0.0 | 77.44 Neigh | 0.1274 | 0.1274 | 0.1274 | 0.0 | 9.53 Comm | 0.04828 | 0.04828 | 0.04828 | 0.0 | 3.61 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.0017803 | 0.0017803 | 0.0017803 | 0.0 | 0.13 Other | | 0.1241 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 374 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 : 532944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532944 -526.4496 -526.4496 -41570.508 -47597.419 -35371.57 -41742.537 -526.4496 0 533000 -526.45064 -526.45064 -127898.17 -63242.784 -62612.505 -257839.23 -526.45064 0 533100 -526.45095 -526.45095 -43522.897 -39728.376 -7733.9452 -83106.369 -526.45095 0 533200 -526.45103 -526.45103 -13186.055 -10005.157 -10065.011 -19487.997 -526.45103 0 533300 -526.45109 -526.45109 -12569.15 -8190.2547 -8028.7223 -21488.474 -526.45109 0 533400 -526.45109 -526.45109 -7597.3635 -6087.2748 -6003.1659 -10701.65 -526.45109 0 533454 -526.45111 -526.45111 -12780.206 -7661.3701 -7484.1775 -23195.071 -526.45111 0 Loop time of 3.13259 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.449596377 -526.451107411 -526.451107411 Force two-norm initial, final = 58.6962 20.7947 Force max component initial, final = 37.6131 18.328 Final line search alpha, max atom move = 6.66025e-08 1.22069e-06 Iterations, force evaluations = 510 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4637 | 2.4637 | 2.4637 | 0.0 | 78.65 Neigh | 0.25663 | 0.25663 | 0.25663 | 0.0 | 8.19 Comm | 0.11299 | 0.11299 | 0.11299 | 0.0 | 3.61 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.0039523 | 0.0039523 | 0.0039523 | 0.0 | 0.13 Other | | 0.2952 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 764 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 : 533454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533454 -526.47875 -526.47875 -4267.8778 3741.8018 1905.3188 -18450.754 -526.47875 0 533500 -526.47878 -526.47878 -18467.544 10785.324 -16411.909 -49776.045 -526.47878 0 533600 -526.47882 -526.47882 503.22695 5797.0022 3571.0785 -7858.3999 -526.47882 0 533700 -526.47886 -526.47886 -2067.6047 3639.833 3688.92 -13531.567 -526.47886 0 533800 -526.47896 -526.47896 12839.794 9584.9077 9451.8583 19482.616 -526.47896 0 533898 -526.47907 -526.47907 -39901.834 -11610.55 -11016.502 -97078.451 -526.47907 0 Loop time of 2.78892 on 1 procs for 444 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.4787473 -526.479066207 -526.479066207 Force two-norm initial, final = 15.3919 80.9642 Force max component initial, final = 14.5793 76.7131 Final line search alpha, max atom move = 3.18252e-08 2.44141e-06 Iterations, force evaluations = 444 9090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1953 | 2.1953 | 2.1953 | 0.0 | 78.72 Neigh | 0.23297 | 0.23297 | 0.23297 | 0.0 | 8.35 Comm | 0.099459 | 0.099459 | 0.099459 | 0.0 | 3.57 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.0034909 | 0.0034909 | 0.0034909 | 0.0 | 0.13 Other | | 0.2576 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 727 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 : 533898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533898 -526.48556 -526.48556 -40059.597 -11852.935 -10871.433 -97454.422 -526.48556 0 533900 -526.48556 -526.48556 -39901.23 -11789.218 -10810.214 -97104.258 -526.48556 0 534000 -526.48563 -526.48563 -1049.0314 4003.4917 4010.706 -11161.292 -526.48563 0 534100 -526.48583 -526.48583 -46521.917 -14349.928 -13611.674 -111604.15 -526.48583 0 534200 -526.48595 -526.48595 -913.18196 3751.899 4209.0352 -10700.48 -526.48595 0 534300 -526.48606 -526.48606 -5156.7857 -1769.8883 6339.5018 -20039.971 -526.48606 0 534391 -526.4861 -526.4861 -1373.8215 5646.7443 1863.2174 -11631.426 -526.4861 0 Loop time of 3.03918 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 = max force evaluations Energy initial, next-to-last, final = -526.485558051 -526.486102095 -526.486102139 Force two-norm initial, final = 81.2554 12.2319 Force max component initial, final = 77.0091 9.19205 Final line search alpha, max atom move = 9.32587e-08 8.57239e-07 Iterations, force evaluations = 493 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3963 | 2.3963 | 2.3963 | 0.0 | 78.85 Neigh | 0.25063 | 0.25063 | 0.25063 | 0.0 | 8.25 Comm | 0.10816 | 0.10816 | 0.10816 | 0.0 | 3.56 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.0038383 | 0.0038383 | 0.0038383 | 0.0 | 0.13 Other | | 0.2802 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 788 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 : 534391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534391 -526.46935 -526.46935 -1475.1703 5325.502 1958.8729 -11709.886 -526.46935 0 534400 -526.46935 -526.46935 -1482.933 3227.6372 4058.3653 -11734.802 -526.46935 0 534500 -526.46939 -526.46939 -3944.8524 2624.6234 2698.2963 -17157.477 -526.46939 0 534545 -526.46964 -526.46964 -137421.02 -51751.63 -48488.733 -312022.69 -526.46964 0 Loop time of 0.961124 on 1 procs for 154 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.469346502 -526.469636929 -526.469636929 Force two-norm initial, final = 12.1969 301.352 Force max component initial, final = 9.25385 246.6 Final line search alpha, max atom move = 1.98005e-08 4.88281e-06 Iterations, force evaluations = 154 3150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75793 | 0.75793 | 0.75793 | 0.0 | 78.86 Neigh | 0.079579 | 0.079579 | 0.079579 | 0.0 | 8.28 Comm | 0.034123 | 0.034123 | 0.034123 | 0.0 | 3.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.12 Other | | 0.08829 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 248 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 : 534545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534545 -526.43512 -526.43512 -137422.5 -52053.502 -48407.443 -311806.54 -526.43512 0 534600 -526.43534 -526.43534 -4129.8519 2212.3425 2494.8681 -17096.766 -526.43534 0 534649 -526.43536 -526.43536 -4228.9647 2294.4253 2321.4307 -17302.75 -526.43536 0 Loop time of 0.681572 on 1 procs for 104 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.435117309 -526.43536481 -526.43536481 Force two-norm initial, final = 301.232 14.1065 Force max component initial, final = 246.424 13.6746 Final line search alpha, max atom move = 8.92674e-08 1.2207e-06 Iterations, force evaluations = 104 2169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53194 | 0.53194 | 0.53194 | 0.0 | 78.05 Neigh | 0.060996 | 0.060996 | 0.060996 | 0.0 | 8.95 Comm | 0.02445 | 0.02445 | 0.02445 | 0.0 | 3.59 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.12 Other | | 0.06333 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 188 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534649 -526.38911 -526.38911 -4074.7796 2129.9286 2442.2737 -16796.541 -526.38911 0 534700 -526.38912 -526.38912 -3334.165 2548.653 2601.8108 -15152.959 -526.38912 0 534714 -526.38913 -526.38913 -41588.024 -12834.75 -12209.264 -99720.059 -526.38913 0 Loop time of 0.448175 on 1 procs for 65 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.389106002 -526.389131618 -526.389131618 Force two-norm initial, final = 13.7033 82.2988 Force max component initial, final = 13.2745 78.8105 Final line search alpha, max atom move = 3.09782e-08 2.44141e-06 Iterations, force evaluations = 65 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35116 | 0.35116 | 0.35116 | 0.0 | 78.35 Neigh | 0.037019 | 0.037019 | 0.037019 | 0.0 | 8.26 Comm | 0.016192 | 0.016192 | 0.016192 | 0.0 | 3.61 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.13 Other | | 0.04321 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 104 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 : 534714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534714 -526.33767 -526.33767 -41274.065 -12814.98 -12037.487 -98969.727 -526.33767 0 534767 -526.33769 -526.33769 -42238.82 -13179.323 -12447.903 -101089.23 -526.33769 0 Loop time of 0.381761 on 1 procs for 53 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 = -526.337668666 -526.337692258 -526.337692258 Force two-norm initial, final = 81.7106 82.9082 Force max component initial, final = 78.2174 79.8928 Final line search alpha, max atom move = 3.05585e-08 2.4414e-06 Iterations, force evaluations = 53 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29637 | 0.29637 | 0.29637 | 0.0 | 77.63 Neigh | 0.033751 | 0.033751 | 0.033751 | 0.0 | 8.84 Comm | 0.013763 | 0.013763 | 0.013763 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.13 Other | | 0.0374 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 92 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 : 534767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534767 -520.61113 -520.61113 -837962.08 -150493.78 -463355.73 -1900036.7 -520.61113 0 534800 -523.01903 -523.01903 -7443.0085 1304.7515 -1699.7024 -21934.075 -523.01903 0 534900 -523.11173 -523.11173 4363.4932 15047.726 -4668.5758 2711.329 -523.11173 0 535000 -523.11189 -523.11189 -3964.6327 32.060276 4227.728 -16153.686 -523.11189 0 535100 -523.11194 -523.11194 -3008.7258 2498.3703 2501.7562 -14026.304 -523.11194 0 535193 -523.11253 -523.11253 -2914.2004 2889.1802 1759.1599 -13390.941 -523.11253 0 Loop time of 2.59783 on 1 procs for 426 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.611130659 -523.112532562 -523.112532562 Force two-norm initial, final = 1709.08 11.2344 Force max component initial, final = 1501.63 10.586 Final line search alpha, max atom move = 1.15306e-07 1.22062e-06 Iterations, force evaluations = 426 7909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0288 | 2.0288 | 2.0288 | 0.0 | 78.10 Neigh | 0.22568 | 0.22568 | 0.22568 | 0.0 | 8.69 Comm | 0.093714 | 0.093714 | 0.093714 | 0.0 | 3.61 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.0031922 | 0.0031922 | 0.0031922 | 0.0 | 0.12 Other | | 0.2463 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 658 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 : 535193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535193 -526.24236 -526.24236 -6459.7651 2108.4287 -386.65233 -21101.072 -526.24236 0 535200 -526.24236 -526.24236 -5721.6942 2402.4227 -98.101761 -19469.403 -526.24236 0 535300 -526.24724 -526.24724 -5353.7155 1494.778 -3076.7324 -14479.192 -526.24724 0 535322 -526.24724 -526.24724 -9541.006 -2965.9349 -1925.4338 -23731.649 -526.24724 0 Loop time of 0.742755 on 1 procs for 129 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.242358701 -526.247237754 -526.247237754 Force two-norm initial, final = 16.8989 19.4371 Force max component initial, final = 16.6787 18.7835 Final line search alpha, max atom move = 6.4988e-08 1.2207e-06 Iterations, force evaluations = 129 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57872 | 0.57872 | 0.57872 | 0.0 | 77.91 Neigh | 0.068118 | 0.068118 | 0.068118 | 0.0 | 9.17 Comm | 0.026949 | 0.026949 | 0.026949 | 0.0 | 3.63 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.12 Other | | 0.06803 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 208 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 : 535322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535322 -526.99095 -526.99095 2545958.3 315931.07 1443681.3 5878262.6 -526.99095 0 535400 -527.07616 -527.07616 -347193.88 -142908.77 -121363.57 -777309.31 -527.07616 0 535500 -527.08385 -527.08385 -162800.07 -34572.207 -85809.273 -368018.73 -527.08385 0 535571 -527.08505 -527.08505 -160417.09 -59452.049 -60180.112 -361619.12 -527.08505 0 Loop time of 1.35516 on 1 procs for 249 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.990951851 -527.085049717 -527.085049717 Force two-norm initial, final = 5059.1 299.764 Force max component initial, final = 4651.01 286.123 Final line search alpha, max atom move = 1.70654e-08 4.88281e-06 Iterations, force evaluations = 249 4492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0691 | 1.0691 | 1.0691 | 0.0 | 78.89 Neigh | 0.11204 | 0.11204 | 0.11204 | 0.0 | 8.27 Comm | 0.048215 | 0.048215 | 0.048215 | 0.0 | 3.56 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.0017066 | 0.0017066 | 0.0017066 | 0.0 | 0.13 Other | | 0.1241 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 351 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 : 535571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535571 -526.17998 -526.17998 -111880.42 -53225.027 -32606.628 -249809.62 -526.17998 0 535600 -526.17999 -526.17999 -5504.5782 5586.784 -7402.7316 -14697.787 -526.17999 0 535700 -526.17999 -526.17999 -1792.145 354.52805 789.52437 -6520.4874 -526.17999 0 535800 -526.18001 -526.18001 -8945.8312 -2335.0218 -2188.2147 -22314.257 -526.18001 0 535900 -526.18003 -526.18003 -10834.619 -3099.9783 -2932.5333 -26471.344 -526.18003 0 535916 -526.18003 -526.18003 -9725.6279 -2653.8255 -2502.7347 -24020.323 -526.18003 0 Loop time of 2.20376 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 = -526.179975097 -526.180027559 -526.180027559 Force two-norm initial, final = 208.761 19.6417 Force max component initial, final = 197.655 19.0056 Final line search alpha, max atom move = 6.42284e-08 1.2207e-06 Iterations, force evaluations = 345 7036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7317 | 1.7317 | 1.7317 | 0.0 | 78.58 Neigh | 0.18637 | 0.18637 | 0.18637 | 0.0 | 8.46 Comm | 0.078753 | 0.078753 | 0.078753 | 0.0 | 3.57 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.0027368 | 0.0027368 | 0.0027368 | 0.0 | 0.12 Other | | 0.2041 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 566 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 : 535916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535916 -526.16155 -526.16155 -9522.8848 -2738.3984 -2414.5538 -23415.702 -526.16155 0 536000 -526.16155 -526.16155 102.33231 1220.4243 1230.776 -2144.2034 -526.16155 0 536100 -526.16156 -526.16156 3929.9324 2764.9522 2706.5856 6318.2593 -526.16156 0 536200 -526.16157 -526.16157 -8683.9485 -2323.9335 -2182.4433 -21545.469 -526.16157 0 536300 -526.16172 -526.16172 -9863.2369 -2845.6488 -2723.6093 -24020.453 -526.16172 0 536396 -526.16173 -526.16173 -7991.1078 -2112.5816 -1982.4244 -19878.317 -526.16173 0 Loop time of 3.48743 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 = max force evaluations Energy initial, next-to-last, final = -526.161548376 -526.161729301 -526.161729301 Force two-norm initial, final = 19.1777 18.03 Force max component initial, final = 18.5272 15.7291 Final line search alpha, max atom move = 7.76053e-08 1.22066e-06 Iterations, force evaluations = 480 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7382 | 2.7382 | 2.7382 | 0.0 | 78.52 Neigh | 0.27717 | 0.27717 | 0.27717 | 0.0 | 7.95 Comm | 0.12638 | 0.12638 | 0.12638 | 0.0 | 3.62 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.0045435 | 0.0045435 | 0.0045435 | 0.0 | 0.13 Other | | 0.3411 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 767 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 : 536396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536396 -526.15311 -526.15311 -7835.202 -2126.578 -1935.2706 -19443.757 -526.15311 0 536400 -526.15311 -526.15311 -10192.605 -3060.2203 -2865.05 -24652.546 -526.15311 0 536500 -526.15312 -526.15312 -10298.217 -3086.8603 -2930.1164 -24877.675 -526.15312 0 536600 -526.15313 -526.15313 -10155.052 -3035.2751 -2877.888 -24551.992 -526.15313 0 536700 -526.15314 -526.15314 -5912.8491 -1328.9113 -1236.9225 -15172.713 -526.15314 0 536800 -526.15314 -526.15314 970.64252 1441.685 1427.9986 42.243948 -526.15314 0 536870 -526.15316 -526.15316 -5304.2558 -1091.5625 -1008.28 -13812.925 -526.15316 0 Loop time of 3.4304 on 1 procs for 474 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.153109772 -526.153156194 -526.15315623 Force two-norm initial, final = 17.7276 11.0617 Force max component initial, final = 15.3849 10.9297 Final line search alpha, max atom move = 1.44929e-07 1.58403e-06 Iterations, force evaluations = 474 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6593 | 2.6593 | 2.6593 | 0.0 | 77.52 Neigh | 0.31354 | 0.31354 | 0.31354 | 0.0 | 9.14 Comm | 0.12539 | 0.12539 | 0.12539 | 0.0 | 3.66 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.0043392 | 0.0043392 | 0.0043392 | 0.0 | 0.13 Other | | 0.3277 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 885 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 : 536870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536870 -526.15524 -526.15524 -5196.3516 -1027.8137 -1004.6581 -13556.583 -526.15524 0 536900 -526.15526 -526.15526 -10358.54 -2399.0396 -3729.6185 -24946.963 -526.15526 0 537000 -526.15527 -526.15527 -10757.776 -3312.5047 -3137.4828 -25823.34 -526.15527 0 537073 -526.15527 -526.15527 -10363.184 -3539.0302 -2601.2021 -24949.318 -526.15527 0 Loop time of 1.23561 on 1 procs for 203 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.155240841 -526.155270896 -526.155270896 Force two-norm initial, final = 10.8572 20.301 Force max component initial, final = 10.7268 19.7416 Final line search alpha, max atom move = 6.18342e-08 1.2207e-06 Iterations, force evaluations = 203 4101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9697 | 0.9697 | 0.9697 | 0.0 | 78.48 Neigh | 0.10354 | 0.10354 | 0.10354 | 0.0 | 8.38 Comm | 0.044831 | 0.044831 | 0.044831 | 0.0 | 3.63 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.0015697 | 0.0015697 | 0.0015697 | 0.0 | 0.13 Other | | 0.1159 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 322 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 : 537073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537073 -526.16797 -526.16797 -13103.399 -4296.9918 -3595.2228 -31417.982 -526.16797 0 537100 -526.16798 -526.16798 -7857.3424 3048.2652 -6824.4445 -19795.848 -526.16798 0 537200 -526.16799 -526.16799 -9554.4427 -2326.3579 -2782.3267 -23554.644 -526.16799 0 537271 -526.168 -526.168 -6724.7857 -9682.8473 6836.844 -17328.354 -526.168 0 Loop time of 1.2763 on 1 procs for 198 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.167968368 -526.167997145 -526.167997145 Force two-norm initial, final = 25.5453 17.1518 Force max component initial, final = 24.8599 13.7113 Final line search alpha, max atom move = 8.90287e-08 1.2207e-06 Iterations, force evaluations = 198 4045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99409 | 0.99409 | 0.99409 | 0.0 | 77.89 Neigh | 0.11208 | 0.11208 | 0.11208 | 0.0 | 8.78 Comm | 0.046684 | 0.046684 | 0.046684 | 0.0 | 3.66 Output | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.00 Modify | 0.0016761 | 0.0016761 | 0.0016761 | 0.0 | 0.13 Other | | 0.1217 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 336 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 : 537271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537271 -526.177 -526.177 127735.61 39481.59 52443.455 291281.78 -526.177 0 537300 -526.26516 -526.26516 -38973.278 -6876.4815 -22695.681 -87347.673 -526.26516 0 537400 -526.26519 -526.26519 -10778.608 -6414.9853 -268.84941 -25651.99 -526.26519 0 537500 -526.26523 -526.26523 -2057.1576 7120.9404 -6023.4977 -7268.9155 -526.26523 0 537600 -526.26524 -526.26524 4732.3438 2914.112 3082.745 8200.1744 -526.26524 0 537700 -526.26525 -526.26525 -15343.624 -5165.9643 -4923.4489 -35941.458 -526.26525 0 537761 -526.26526 -526.26526 6798.821 3586.0132 3460.7289 13349.721 -526.26526 0 Loop time of 3.07065 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 = max force evaluations Energy initial, next-to-last, final = -526.17700095 -526.265256026 -526.265257509 Force two-norm initial, final = 249.404 37.9819 Force max component initial, final = 230.481 19.4203 Final line search alpha, max atom move = 3.30663e-08 6.4216e-07 Iterations, force evaluations = 490 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4036 | 2.4036 | 2.4036 | 0.0 | 78.28 Neigh | 0.26164 | 0.26164 | 0.26164 | 0.0 | 8.52 Comm | 0.11124 | 0.11124 | 0.11124 | 0.0 | 3.62 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.00 Modify | 0.0039759 | 0.0039759 | 0.0039759 | 0.0 | 0.13 Other | | 0.2901 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 807 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 : 537761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537761 -526.22442 -526.22442 32262.478 14054.445 12068.975 70664.016 -526.22442 0 537800 -526.22785 -526.22785 45893.098 15028.253 21232.993 101418.05 -526.22785 0 537889 -526.22825 -526.22825 -37102.936 -15010.574 -14403.764 -81894.47 -526.22825 0 Loop time of 0.86832 on 1 procs for 128 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.224417586 -526.228250903 -526.228250903 Force two-norm initial, final = 69.5388 85.4571 Force max component initial, final = 55.9176 64.8053 Final line search alpha, max atom move = 3.76729e-08 2.44141e-06 Iterations, force evaluations = 128 2640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65857 | 0.65857 | 0.65857 | 0.0 | 75.84 Neigh | 0.093364 | 0.093364 | 0.093364 | 0.0 | 10.75 Comm | 0.03277 | 0.03277 | 0.03277 | 0.0 | 3.77 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.13 Other | | 0.08245 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 276 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 : 537889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537889 -526.27018 -526.27018 -81670.772 -33002.092 -29613.837 -182396.39 -526.27018 0 537900 -526.27019 -526.27019 -36731.123 -14872.615 -12221.534 -83099.221 -526.27019 0 538000 -526.27021 -526.27021 748.02863 1264.3894 1253.5372 -273.8407 -526.27021 0 538100 -526.27022 -526.27022 -9898.9831 -3028.5847 -2874.7887 -23793.576 -526.27022 0 538200 -526.27022 -526.27022 -2054.9516 130.56465 162.96946 -6458.3888 -526.27022 0 538256 -526.27023 -526.27023 -7706.2415 -2149.3527 -2028.0106 -18941.361 -526.27023 0 Loop time of 2.54088 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 = -526.270182104 -526.27022888 -526.27022888 Force two-norm initial, final = 156.617 17.7025 Force max component initial, final = 144.339 14.9893 Final line search alpha, max atom move = 8.14373e-08 1.22068e-06 Iterations, force evaluations = 367 7648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9812 | 1.9812 | 1.9812 | 0.0 | 77.97 Neigh | 0.21285 | 0.21285 | 0.21285 | 0.0 | 8.38 Comm | 0.093537 | 0.093537 | 0.093537 | 0.0 | 3.68 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.0032816 | 0.0032816 | 0.0032816 | 0.0 | 0.13 Other | | 0.25 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 616 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 : 538256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538256 -526.32138 -526.32138 -7919.9586 -2178.3298 -2169.1664 -19412.38 -526.32138 0 538300 -526.32138 -526.32138 -1825.577 218.42374 250.35664 -5945.5115 -526.32138 0 538314 -526.32138 -526.32138 -10346.723 -3213.799 -3053.4063 -24772.963 -526.32138 0 Loop time of 0.390885 on 1 procs for 58 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 = -526.32137883 -526.321382098 -526.321382098 Force two-norm initial, final = 18.0393 20.1274 Force max component initial, final = 15.362 19.6041 Final line search alpha, max atom move = 6.22679e-08 1.2207e-06 Iterations, force evaluations = 58 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30598 | 0.30598 | 0.30598 | 0.0 | 78.28 Neigh | 0.031625 | 0.031625 | 0.031625 | 0.0 | 8.09 Comm | 0.014331 | 0.014331 | 0.014331 | 0.0 | 3.67 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.13 Other | | 0.03842 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 96 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538314 -526.49584 -526.49584 -588449.65 -380387.18 -58000.193 -1326961.6 -526.49584 0 538400 -526.52125 -526.52125 -5163.7871 -32284.897 36184.866 -19391.33 -526.52125 0 538500 -526.52519 -526.52519 -70522.771 -26533.012 -27084.68 -157950.62 -526.52519 0 538600 -527.42543 -527.42543 241469.35 58937.099 123999.26 541471.69 -527.42543 0 538700 -527.42694 -527.42694 36228.247 8270.1816 20675.809 79738.751 -527.42694 0 538800 -527.42711 -527.42711 6899.6395 4000.1044 2651.9406 14046.873 -527.42711 0 538845 -527.42724 -527.42724 -67076.136 -27944.9 -23644.401 -149639.11 -527.42724 0 Loop time of 3.09657 on 1 procs for 531 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.495844225 -527.427234541 -527.427239072 Force two-norm initial, final = 1140.71 124.128 Force max component initial, final = 1050.09 118.463 Final line search alpha, max atom move = 1.11682e-07 1.32302e-05 Iterations, force evaluations = 531 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.391 | 2.391 | 2.391 | 0.0 | 77.22 Neigh | 0.29798 | 0.29798 | 0.29798 | 0.0 | 9.62 Comm | 0.11452 | 0.11452 | 0.11452 | 0.0 | 3.70 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.0037425 | 0.0037425 | 0.0037425 | 0.0 | 0.12 Other | | 0.2892 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 934 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 : 538845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538845 -523.37518 -523.37518 -22107246 -12831245 -2111818.9 -51378673 -523.37518 0 538900 -527.4738 -527.4738 1431.9713 5410.8186 -1231.1156 116.21092 -527.4738 0 538911 -527.47381 -527.47381 -11606.037 -4980.0244 -4707.7073 -25130.379 -527.47381 0 Loop time of 0.389996 on 1 procs for 66 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 = -523.375177028 -527.47381108 -527.47381108 Force two-norm initial, final = 44065.8 22.8226 Force max component initial, final = 40668.8 19.8929 Final line search alpha, max atom move = 6.13637e-08 1.2207e-06 Iterations, force evaluations = 66 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29822 | 0.29822 | 0.29822 | 0.0 | 76.47 Neigh | 0.040665 | 0.040665 | 0.040665 | 0.0 | 10.43 Comm | 0.014557 | 0.014557 | 0.014557 | 0.0 | 3.73 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.13 Other | | 0.03602 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 128 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 : 538911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538911 -522.35066 -522.35066 11792289 7438173.8 1113453.1 26825241 -522.35066 0 539000 -525.51523 -525.51523 -354885.24 -185449.03 -84798.463 -794408.22 -525.51523 0 539100 -525.52137 -525.52137 18149.787 6324.0227 12777.596 35347.742 -525.52137 0 539200 -525.5214 -525.5214 -2284.8996 -6560.5419 9351.1617 -9645.3188 -525.5214 0 539300 -525.52149 -525.52149 -3762.8442 -5640.3603 7290.0121 -12938.184 -525.52149 0 539400 -525.52151 -525.52151 -6222.6318 -6773.8389 6389.698 -18283.755 -525.52151 0 539443 -525.52153 -525.52153 -2338.4677 291.0991 2415.9374 -9722.4395 -525.52153 0 Loop time of 3.15283 on 1 procs for 532 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.350659779 -525.52152804 -525.521528045 Force two-norm initial, final = 23179.5 9.27121 Force max component initial, final = 21233.1 7.69785 Final line search alpha, max atom move = 1.48069e-07 1.13981e-06 Iterations, force evaluations = 532 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4545 | 2.4545 | 2.4545 | 0.0 | 77.85 Neigh | 0.2694 | 0.2694 | 0.2694 | 0.0 | 8.54 Comm | 0.11657 | 0.11657 | 0.11657 | 0.0 | 3.70 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.0041127 | 0.0041127 | 0.0041127 | 0.0 | 0.13 Other | | 0.3082 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 822 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 : 539443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539443 -524.66762 -524.66762 -4531.0353 -801.20264 2258.6149 -15050.518 -524.66762 0 539500 -524.66792 -524.66792 -20675.374 -3504.5386 -7900.6759 -50620.907 -524.66792 0 539552 -524.66793 -524.66793 -3577.0303 -5237.4615 7239.7051 -12733.334 -524.66793 0 Loop time of 0.710117 on 1 procs for 109 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.667621028 -524.667927786 -524.667927786 Force two-norm initial, final = 12.9225 16.2933 Force max component initial, final = 11.9068 10.0741 Final line search alpha, max atom move = 1.21171e-07 1.22069e-06 Iterations, force evaluations = 109 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54535 | 0.54535 | 0.54535 | 0.0 | 76.80 Neigh | 0.067661 | 0.067661 | 0.067661 | 0.0 | 9.53 Comm | 0.026358 | 0.026358 | 0.026358 | 0.0 | 3.71 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.13 Other | | 0.06985 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 198 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539552 -524.66711 -524.66711 -3581.3489 -5080.7463 7112.5265 -12775.827 -524.66711 0 539600 -524.66715 -524.66715 -98786.136 -32287.947 -40833.8 -223236.66 -524.66715 0 539700 -526.54157 -526.54157 -45946.541 -37398.706 -8629.0588 -91811.857 -526.54157 0 539800 -526.54301 -526.54301 -44279.604 -59577.542 14747.974 -88009.244 -526.54301 0 539900 -526.5464 -526.5464 -78531.102 -50809.274 -20983.076 -163800.96 -526.5464 0 540000 -526.54899 -526.54899 -35739.652 -10485.184 -27127.846 -69605.927 -526.54899 0 540029 -526.54911 -526.54911 -43998.882 -19777.738 -24424.669 -87794.24 -526.54911 0 Loop time of 2.89175 on 1 procs for 477 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 = -524.667109583 -526.549107277 -526.549107277 Force two-norm initial, final = 16.2469 79.294 Force max component initial, final = 10.1076 69.7256 Final line search alpha, max atom move = 3.50145e-08 2.44141e-06 Iterations, force evaluations = 477 9133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3018 | 2.3018 | 2.3018 | 0.0 | 79.60 Neigh | 0.20531 | 0.20531 | 0.20531 | 0.0 | 7.10 Comm | 0.10286 | 0.10286 | 0.10286 | 0.0 | 3.56 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.0036814 | 0.0036814 | 0.0036814 | 0.0 | 0.13 Other | | 0.278 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 603 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 : 540029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540029 -526.51858 -526.51858 -30441.8 -6001.274 -13614.037 -71710.09 -526.51858 0 540100 -526.51883 -526.51883 -34634.962 -6768.4573 -15879.625 -81256.804 -526.51883 0 540200 -526.519 -526.519 -41539.88 -19412.943 -8527.5237 -96679.172 -526.519 0 540300 -528.49884 -528.49884 -589465.46 -266887.11 -355061.92 -1146447.3 -528.49884 0 540400 -528.51524 -528.51524 -12744.263 -59319.202 -12911.583 33997.995 -528.51524 0 540441 -528.51632 -528.51632 -218957.55 -254687.04 27615.287 -429800.89 -528.51632 0 Loop time of 2.19434 on 1 procs for 412 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.518580863 -528.516317748 -528.516317748 Force two-norm initial, final = 65.0655 417.379 Force max component initial, final = 56.9032 341.275 Final line search alpha, max atom move = 1.43076e-08 4.88281e-06 Iterations, force evaluations = 412 7637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7565 | 1.7565 | 1.7565 | 0.0 | 80.05 Neigh | 0.14369 | 0.14369 | 0.14369 | 0.0 | 6.55 Comm | 0.079142 | 0.079142 | 0.079142 | 0.0 | 3.61 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Modify | 0.0028446 | 0.0028446 | 0.0028446 | 0.0 | 0.13 Other | | 0.2121 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 464 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 : 540441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540441 -528.44038 -528.44038 -178354.42 -212216.36 59781.12 -382628.02 -528.44038 0 540500 -528.44123 -528.44123 -36573.544 -5578.5272 -33626.794 -70515.311 -528.44123 0 540600 -528.44284 -528.44284 -24234.669 -45076.347 16407.285 -44034.946 -528.44284 0 540700 -528.44407 -528.44407 -171198.71 24918.833 -169800.17 -368714.78 -528.44407 0 540800 -528.45822 -528.45822 -47779.461 -63688.338 16603.937 -96253.983 -528.45822 0 540900 -528.46288 -528.46288 -45889.538 -62050.49 14293.624 -89911.746 -528.46288 0 540970 -528.46368 -528.46368 -108165.8 -81044.778 -16643.618 -226809.02 -528.46368 0 Loop time of 2.9324 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 = max force evaluations Energy initial, next-to-last, final = -528.440375326 -528.46367458 -528.463675204 Force two-norm initial, final = 372.121 197.441 Force max component initial, final = 303.788 180.058 Final line search alpha, max atom move = 2.32458e-08 4.1856e-06 Iterations, force evaluations = 529 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.305 | 2.305 | 2.305 | 0.0 | 78.60 Neigh | 0.23616 | 0.23616 | 0.23616 | 0.0 | 8.05 Comm | 0.10766 | 0.10766 | 0.10766 | 0.0 | 3.67 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.0037825 | 0.0037825 | 0.0037825 | 0.0 | 0.13 Other | | 0.2798 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 771 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 : 540970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540970 -523.77994 -523.77994 13584218 4679313.3 4637498.3 31435843 -523.77994 0 541000 -525.00733 -525.00733 379016.75 232659.49 23013.539 881377.23 -525.00733 0 541100 -525.06172 -525.06172 -76707.266 -8306.6586 -81645.687 -140169.45 -525.06172 0 541144 -525.06687 -525.06687 25409.384 -459.13356 10185.162 66502.122 -525.06687 0 Loop time of 0.914608 on 1 procs for 174 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 = -523.779936543 -525.066866181 -525.066866181 Force two-norm initial, final = 26830 56.9087 Force max component initial, final = 24955.5 52.8093 Final line search alpha, max atom move = 4.62306e-08 2.44141e-06 Iterations, force evaluations = 174 3135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72021 | 0.72021 | 0.72021 | 0.0 | 78.74 Neigh | 0.071806 | 0.071806 | 0.071806 | 0.0 | 7.85 Comm | 0.033637 | 0.033637 | 0.033637 | 0.0 | 3.68 Output | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.00 Modify | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 0.13 Other | | 0.08773 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 236 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 : 541144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541144 -518.14907 -518.14907 -17004941 -3785676.5 -37037035 -10192112 -518.14907 0 541200 -525.9407 -525.9407 -226873.68 -209584.84 -551613.64 80577.448 -525.9407 0 541300 -525.94258 -525.94258 21398.656 7377.4956 -6546.5781 63365.051 -525.94258 0 541400 -525.94262 -525.94262 1179.3917 174.55423 869.06612 2494.5548 -525.94262 0 541500 -525.94262 -525.94262 -1528.6048 483.59245 -5674.6823 605.27555 -525.94262 0 541600 -528.49302 -528.49302 -53861.604 134157.26 -1181094 885351.96 -528.49302 0 541685 -528.57825 -528.57825 4198.7828 15377.592 -88092.499 85311.255 -528.57825 0 Loop time of 2.91873 on 1 procs for 541 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -518.149067148 -528.57824156 -528.578247876 Force two-norm initial, final = 31151.7 124.912 Force max component initial, final = 29449.6 69.9451 Final line search alpha, max atom move = 4.69891e-08 3.28666e-06 Iterations, force evaluations = 541 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3468 | 2.3468 | 2.3468 | 0.0 | 80.41 Neigh | 0.17669 | 0.17669 | 0.17669 | 0.0 | 6.05 Comm | 0.10507 | 0.10507 | 0.10507 | 0.0 | 3.60 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.0038481 | 0.0038481 | 0.0038481 | 0.0 | 0.13 Other | | 0.2862 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 575 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 : 541685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541685 -524.7986 -524.7986 48200.313 25607.964 5919.7382 113073.24 -524.7986 0 541700 -524.7986 -524.7986 511.92086 1176.8038 -7428.8324 7787.7911 -524.7986 0 541785 -524.79862 -524.79862 2547.315 -4087.9585 -537.1403 12267.044 -524.79862 0 Loop time of 0.548783 on 1 procs for 100 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.798596886 -524.798621357 -524.798621357 Force two-norm initial, final = 94.9373 10.9749 Force max component initial, final = 89.7136 9.73277 Final line search alpha, max atom move = 1.25421e-07 1.2207e-06 Iterations, force evaluations = 100 1879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43071 | 0.43071 | 0.43071 | 0.0 | 78.48 Neigh | 0.044574 | 0.044574 | 0.044574 | 0.0 | 8.12 Comm | 0.020262 | 0.020262 | 0.020262 | 0.0 | 3.69 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.13 Other | | 0.05253 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 146 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 : 541785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541785 -524.67417 -524.67417 2857.6913 -4258.2173 -495.40661 13326.698 -524.67417 0 541800 -524.67417 -524.67417 729.20605 -5062.8316 -1377.0337 8627.4834 -524.67417 0 541900 -524.67419 -524.67419 26462.047 25738.23 -11772.513 65420.425 -524.67419 0 542000 -524.6742 -524.6742 2270.8799 -2993.4317 -2196.8999 12002.971 -524.6742 0 542100 -524.67437 -524.67437 2243.9234 -3893.3791 -1197.2276 11822.377 -524.67437 0 542200 -525.67719 -525.67719 3433.9713 5088.5725 5090.8231 122.51824 -525.67719 0 542300 -525.67723 -525.67723 1988.726 4484.3891 4525.7727 -3043.9839 -525.67723 0 542311 -525.67723 -525.67723 8232.5863 7136.9055 6797.4716 10763.382 -525.67723 0 Loop time of 3.19074 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.674165048 -525.677231195 -525.677231422 Force two-norm initial, final = 11.7645 14.0847 Force max component initial, final = 10.5735 8.49437 Final line search alpha, max atom move = 2.59127e-07 2.20112e-06 Iterations, force evaluations = 526 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.486 | 2.486 | 2.486 | 0.0 | 77.91 Neigh | 0.27834 | 0.27834 | 0.27834 | 0.0 | 8.72 Comm | 0.11632 | 0.11632 | 0.11632 | 0.0 | 3.65 Output | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.04 Modify | 0.0040765 | 0.0040765 | 0.0040765 | 0.0 | 0.13 Other | | 0.3048 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 830 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 : 542311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542311 -525.54274 -525.54274 19568.802 17329.441 22771.58 18605.384 -525.54274 0 542400 -525.54282 -525.54282 -7573.1538 9703.1836 10625.242 -43047.887 -525.54282 0 542423 -525.54282 -525.54282 -7566.5947 9705.9689 10627.631 -43033.384 -525.54282 0 Loop time of 0.696036 on 1 procs for 112 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.542737273 -525.542821033 -525.542821033 Force two-norm initial, final = 28.489 38.1113 Force max component initial, final = 17.9689 33.9576 Final line search alpha, max atom move = 7.18958e-08 2.44141e-06 Iterations, force evaluations = 112 2167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53443 | 0.53443 | 0.53443 | 0.0 | 76.78 Neigh | 0.070058 | 0.070058 | 0.070058 | 0.0 | 10.07 Comm | 0.02566 | 0.02566 | 0.02566 | 0.0 | 3.69 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.13 Other | | 0.06498 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 210 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 : 542423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542423 -525.41135 -525.41135 -19463.286 -2105.4076 -6835.5621 -49448.887 -525.41135 0 542500 -525.41136 -525.41136 6922.9688 6095.0422 5792.2059 8881.6583 -525.41136 0 542543 -525.41136 -525.41136 -27640.011 -8556.7035 -6827.9095 -67535.42 -525.41136 0 Loop time of 0.729354 on 1 procs for 120 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.411348103 -525.411364566 -525.411364566 Force two-norm initial, final = 41.2614 56.0891 Force max component initial, final = 39.02 53.2923 Final line search alpha, max atom move = 4.58117e-08 2.44141e-06 Iterations, force evaluations = 120 2367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5615 | 0.5615 | 0.5615 | 0.0 | 76.99 Neigh | 0.073353 | 0.073353 | 0.073353 | 0.0 | 10.06 Comm | 0.026846 | 0.026846 | 0.026846 | 0.0 | 3.68 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.13 Other | | 0.06673 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 230 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 : 542543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542543 -525.06811 -525.06811 -1074237.8 -151979.74 -601242.78 -2469490.7 -525.06811 0 542600 -525.35137 -525.35137 26337.976 -15791.215 64225.266 30579.876 -525.35137 0 542700 -525.35874 -525.35874 -109291.8 -42228 -35235.628 -250411.76 -525.35874 0 542800 -527.90769 -527.90769 -12315.436 -4337.8754 -4339.6684 -28268.763 -527.90769 0 542900 -527.9077 -527.9077 -641.59535 179.79293 268.42303 -2373.002 -527.9077 0 543000 -527.90771 -527.90771 -84.61568 -1262.2666 2387.0119 -1378.5924 -527.90771 0 543072 -527.90771 -527.90771 8348.8349 6963.8479 603.41211 17479.245 -527.90771 0 Loop time of 3.08091 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 = max force evaluations Energy initial, next-to-last, final = -525.0681119 -527.907713545 -527.90771367 Force two-norm initial, final = 2106.97 15.6208 Force max component initial, final = 1948.68 13.8142 Final line search alpha, max atom move = 2.46493e-07 3.4051e-06 Iterations, force evaluations = 529 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4104 | 2.4104 | 2.4104 | 0.0 | 78.24 Neigh | 0.25996 | 0.25996 | 0.25996 | 0.0 | 8.44 Comm | 0.11232 | 0.11232 | 0.11232 | 0.0 | 3.65 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.00 Modify | 0.0038557 | 0.0038557 | 0.0038557 | 0.0 | 0.13 Other | | 0.2942 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 784 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 : 543072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543072 -527.09814 -527.09814 8937.6898 7149.2085 1198.8629 18464.998 -527.09814 0 543100 -527.09814 -527.09814 662.92711 -502.81263 2339.5258 152.06817 -527.09814 0 543200 -527.09814 -527.09814 -419.39407 505.72374 462.42401 -2226.33 -527.09814 0 543245 -527.09815 -527.09815 -5826.634 -1445.0907 -1869.19 -14165.621 -527.09815 0 Loop time of 1.04705 on 1 procs for 173 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.098137983 -527.098147838 -527.098147838 Force two-norm initial, final = 16.3587 11.7866 Force max component initial, final = 14.5801 11.1854 Final line search alpha, max atom move = 1.09134e-07 1.2207e-06 Iterations, force evaluations = 173 3474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82538 | 0.82538 | 0.82538 | 0.0 | 78.83 Neigh | 0.08181 | 0.08181 | 0.08181 | 0.0 | 7.81 Comm | 0.038327 | 0.038327 | 0.038327 | 0.0 | 3.66 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.0013175 | 0.0013175 | 0.0013175 | 0.0 | 0.13 Other | | 0.1002 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 250 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 : 543245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543245 -523.73601 -523.73601 -328381.53 -53402.974 -176427.97 -755313.64 -523.73601 0 543280 -523.73662 -523.73662 -4371.5714 -669.36348 -1474.3425 -10971.008 -523.73662 0 Loop time of 0.19539 on 1 procs for 35 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -523.736008886 -523.736623406 -523.736623406 Force two-norm initial, final = 644.366 9.07649 Force max component initial, final = 596.405 8.66286 Final line search alpha, max atom move = 4.00858e-08 3.47258e-07 Iterations, force evaluations = 35 693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16083 | 0.16083 | 0.16083 | 0.0 | 82.31 Neigh | 0.008512 | 0.008512 | 0.008512 | 0.0 | 4.36 Comm | 0.0067809 | 0.0067809 | 0.0067809 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.12 Other | | 0.01903 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 27 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 : 543280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543280 -526.90422 -526.90422 -3511.1461 -660.58831 -1330.5433 -8542.3066 -526.90422 0 543300 -526.90422 -526.90422 -0.97976906 397.18582 388.02169 -788.14682 -526.90422 0 543400 -526.90425 -526.90425 6936.4583 -2554.5139 8855.4601 14508.429 -526.90425 0 543500 -526.90425 -526.90425 -799.89966 -1008.9793 1161.103 -2551.8227 -526.90425 0 543600 -526.90718 -526.90718 -4041.3107 -795.65891 -2752.6777 -8575.5954 -526.90718 0 543700 -526.90724 -526.90724 -3305.3731 -3198.8237 247.26435 -6964.5599 -526.90724 0 543782 -526.90742 -526.90742 -18453.806 -1816.6662 -13191.986 -40352.766 -526.90742 0 Loop time of 2.93353 on 1 procs for 502 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.904220017 -526.907420475 -526.907420475 Force two-norm initial, final = 7.21461 34.0879 Force max component initial, final = 6.74512 31.8779 Final line search alpha, max atom move = 7.65754e-08 2.44106e-06 Iterations, force evaluations = 502 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3469 | 2.3469 | 2.3469 | 0.0 | 80.00 Neigh | 0.19968 | 0.19968 | 0.19968 | 0.0 | 6.81 Comm | 0.10417 | 0.10417 | 0.10417 | 0.0 | 3.55 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.00 Modify | 0.0037823 | 0.0037823 | 0.0037823 | 0.0 | 0.13 Other | | 0.279 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 630 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 : 543782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543782 -526.85201 -526.85201 -13066.588 -734.25103 -10459.118 -28006.394 -526.85201 0 543800 -526.85201 -526.85201 -6382.2145 -2098.4796 -3780.0895 -13268.075 -526.85201 0 543900 -526.85203 -526.85203 24243.522 -14389.731 32919.404 54200.892 -526.85203 0 544000 -526.85218 -526.85218 -1217.0536 -641.91626 -1047.0483 -1962.1963 -526.85218 0 544100 -526.85291 -526.85291 -1344.1343 171.49997 -1540.7502 -2663.1528 -526.85291 0 544134 -526.85291 -526.85291 -6066.2281 -5226.8355 149.61867 -13121.467 -526.85291 0 Loop time of 2.0431 on 1 procs for 352 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 = -526.852012059 -526.852908594 -526.852908594 Force two-norm initial, final = 24.1807 11.5504 Force max component initial, final = 22.1225 10.363 Final line search alpha, max atom move = 1.95714e-08 2.02819e-07 Iterations, force evaluations = 352 7002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6687 | 1.6687 | 1.6687 | 0.0 | 81.68 Neigh | 0.10167 | 0.10167 | 0.10167 | 0.0 | 4.98 Comm | 0.071246 | 0.071246 | 0.071246 | 0.0 | 3.49 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.0026462 | 0.0026462 | 0.0026462 | 0.0 | 0.13 Other | | 0.1987 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 321 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 : 544134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544134 -526.82515 -526.82515 -5747.1752 -5228.998 240.16488 -12252.692 -526.82515 0 544200 -526.82515 -526.82515 343.29778 -1706.2327 1526.2135 1209.9124 -526.82515 0 544300 -526.82541 -526.82541 -2192.5421 -412.4376 -1704.1289 -4461.0597 -526.82541 0 544323 -526.82541 -526.82541 -4133.376 -418.86523 -3238.4605 -8742.8021 -526.82541 0 Loop time of 1.1098 on 1 procs for 189 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.825148953 -526.825413263 -526.825413263 Force two-norm initial, final = 10.9617 7.89181 Force max component initial, final = 9.67734 6.90499 Final line search alpha, max atom move = 1.76782e-07 1.22068e-06 Iterations, force evaluations = 189 3747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89784 | 0.89784 | 0.89784 | 0.0 | 80.90 Neigh | 0.063878 | 0.063878 | 0.063878 | 0.0 | 5.76 Comm | 0.039042 | 0.039042 | 0.039042 | 0.0 | 3.52 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.0014188 | 0.0014188 | 0.0014188 | 0.0 | 0.13 Other | | 0.1076 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 200 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 : 544323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544323 -526.8238 -526.8238 -4142.9422 -404.74055 -3266.0155 -8758.0704 -526.8238 0 544350 -526.8238 -526.8238 -4059.9781 -375.16341 -3229.9803 -8574.7906 -526.8238 0 Loop time of 0.16025 on 1 procs for 27 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.823796143 -526.823796144 -526.823796144 Force two-norm initial, final = 7.90877 7.76691 Force max component initial, final = 6.91712 6.77237 Final line search alpha, max atom move = 1.80247e-07 1.2207e-06 Iterations, force evaluations = 27 513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12224 | 0.12224 | 0.12224 | 0.0 | 76.28 Neigh | 0.017482 | 0.017482 | 0.017482 | 0.0 | 10.91 Comm | 0.0058999 | 0.0058999 | 0.0058999 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.12 Other | | 0.01444 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 54 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 : 544350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544350 -526.84845 -526.84845 -4095.4972 -278.47998 -3212.6209 -8795.3908 -526.84845 0 544400 -526.84845 -526.84845 -2798.0848 -1520.4282 -932.02926 -5941.797 -526.84845 0 544500 -526.84847 -526.84847 -6747.7306 -3619.0089 -1948.225 -14675.958 -526.84847 0 544600 -526.8485 -526.8485 -22766.442 -9215.0402 -9004.4236 -50079.862 -526.8485 0 544700 -527.04957 -527.04957 -2050587.1 2930884.1 -4675164.3 -4407481.3 -527.04957 0 544784 -528.60623 -528.60623 -38220.572 11796.75 -16164.169 -110294.3 -528.60623 0 Loop time of 2.59599 on 1 procs for 434 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.848447807 -528.606232594 -528.606232594 Force two-norm initial, final = 7.89783 89.1012 Force max component initial, final = 6.9466 86.3583 Final line search alpha, max atom move = 5.65413e-08 4.88281e-06 Iterations, force evaluations = 434 8733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0811 | 2.0811 | 2.0811 | 0.0 | 80.17 Neigh | 0.17543 | 0.17543 | 0.17543 | 0.0 | 6.76 Comm | 0.091392 | 0.091392 | 0.091392 | 0.0 | 3.52 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.0033152 | 0.0033152 | 0.0033152 | 0.0 | 0.13 Other | | 0.2447 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 546 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 : 544784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544784 -528.64856 -528.64856 -38338.88 11742.227 -16110.772 -110648.09 -528.64856 0 544800 -528.64859 -528.64859 -1208.6515 9935.166 14960.767 -28521.888 -528.64859 0 544900 -528.65173 -528.65173 168998.55 126341.62 32957.937 347696.1 -528.65173 0 545000 -528.6528 -528.6528 -7746.6104 -9690.5355 28539.048 -42088.343 -528.6528 0 545100 -528.65332 -528.65332 -5924.1076 2127.8948 18029.67 -37929.888 -528.65332 0 545200 -528.66147 -528.66147 -90717.667 -34717.89 -14207.518 -223227.59 -528.66147 0 545300 -528.66534 -528.66534 -221338.84 53780.69 -203075.13 -514722.07 -528.66534 0 545355 -528.66629 -528.66629 -6933.9585 13081.513 3022.7579 -36906.146 -528.66629 0 Loop time of 3.20621 on 1 procs for 571 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.648563271 -528.666290249 -528.666290953 Force two-norm initial, final = 89.7632 36.0384 Force max component initial, final = 87.0644 29.0807 Final line search alpha, max atom move = 4.36903e-08 1.27054e-06 Iterations, force evaluations = 571 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5517 | 2.5517 | 2.5517 | 0.0 | 79.59 Neigh | 0.22275 | 0.22275 | 0.22275 | 0.0 | 6.95 Comm | 0.1197 | 0.1197 | 0.1197 | 0.0 | 3.73 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.0041416 | 0.0041416 | 0.0041416 | 0.0 | 0.13 Other | | 0.3078 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 664 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 : 545355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545355 -528.73376 -528.73376 -7120.8123 12986.838 3082.6169 -37431.892 -528.73376 0 545400 -528.73401 -528.73401 -8404.603 -28462.158 43467.625 -40219.277 -528.73401 0 545477 -528.73484 -528.73484 -66673.11 -16712.28 -14584.529 -168722.52 -528.73484 0 Loop time of 0.644156 on 1 procs for 122 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.73375603 -528.734835894 -528.734835894 Force two-norm initial, final = 36.3519 136.43 Force max component initial, final = 29.4875 132.926 Final line search alpha, max atom move = 3.67333e-08 4.88281e-06 Iterations, force evaluations = 122 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52495 | 0.52495 | 0.52495 | 0.0 | 81.49 Neigh | 0.03262 | 0.03262 | 0.03262 | 0.0 | 5.06 Comm | 0.022466 | 0.022466 | 0.022466 | 0.0 | 3.49 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.12 Other | | 0.0633 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 100 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 : 545477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545477 -528.82375 -528.82375 -66861.235 -16658.503 -14567.567 -169357.64 -528.82375 0 545500 -528.82406 -528.82406 286964.55 -28395.728 276317.43 612971.95 -528.82406 0 545600 -528.82521 -528.82521 -287955.54 -159646.71 -45120.093 -659099.82 -528.82521 0 545700 -528.83024 -528.83024 -25840.553 -87771.7 87804.9 -77554.859 -528.83024 0 545800 -528.83067 -528.83067 -1464.5461 -20140.48 38347.813 -22600.972 -528.83067 0 545900 -528.8309 -528.8309 17007.962 18250.133 14564.19 18209.562 -528.8309 0 546000 -528.8311 -528.8311 24869.862 -23363.207 62202.384 35770.409 -528.8311 0 546034 -528.8312 -528.8312 -64187.861 -11767.029 -19561.739 -161234.81 -528.8312 0 Loop time of 3.06197 on 1 procs for 557 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.823751554 -528.831195612 -528.831195612 Force two-norm initial, final = 136.911 130.722 Force max component initial, final = 133.424 127.111 Final line search alpha, max atom move = 3.84137e-08 4.88281e-06 Iterations, force evaluations = 557 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4365 | 2.4365 | 2.4365 | 0.0 | 79.57 Neigh | 0.21838 | 0.21838 | 0.21838 | 0.0 | 7.13 Comm | 0.10965 | 0.10965 | 0.10965 | 0.0 | 3.58 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.00 Modify | 0.0040314 | 0.0040314 | 0.0040314 | 0.0 | 0.13 Other | | 0.2933 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 657 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 : 546034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546034 -528.93379 -528.93379 -64400.343 -11591.615 -19618.589 -161990.82 -528.93379 0 546100 -528.93423 -528.93423 -4157.5094 5195.3981 10863.1 -28531.027 -528.93423 0 546200 -528.93516 -528.93516 -5418.7132 10452.392 4563.8475 -31272.379 -528.93516 0 546300 -528.93559 -528.93559 -28817.318 12300.569 -16298.115 -82454.407 -528.93559 0 546400 -528.93597 -528.93597 10589.108 22533.943 4789.4298 4443.9502 -528.93597 0 546500 -528.93983 -528.93983 -56037.539 -56225.984 31123.352 -143009.98 -528.93983 0 546600 -528.94038 -528.94038 -12334.874 -30533.029 38351.343 -44822.937 -528.94038 0 546618 -528.94048 -528.94048 -15762.349 -14298.84 19271.418 -52259.625 -528.94048 0 Loop time of 3.13516 on 1 procs for 584 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.933790449 -528.940483847 -528.940484907 Force two-norm initial, final = 131.283 47.5143 Force max component initial, final = 127.691 41.2221 Final line search alpha, max atom move = 3.3551e-08 1.38304e-06 Iterations, force evaluations = 584 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4994 | 2.4994 | 2.4994 | 0.0 | 79.72 Neigh | 0.21749 | 0.21749 | 0.21749 | 0.0 | 6.94 Comm | 0.11144 | 0.11144 | 0.11144 | 0.0 | 3.55 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.0040662 | 0.0040662 | 0.0040662 | 0.0 | 0.13 Other | | 0.3027 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 650 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 : 546618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546618 -526.88324 -526.88324 15600470 10390551 395293.38 36015567 -526.88324 0 546700 -530.0401 -530.0401 -655478.83 -195385.35 -361160.7 -1409890.4 -530.0401 0 546800 -530.14822 -530.14822 50092.469 66219.946 -5416.4648 89473.926 -530.14822 0 546900 -530.14876 -530.14876 -8366.7372 801.51781 9528.6002 -35430.33 -530.14876 0 547000 -530.15058 -530.15058 -153927.58 -45579.009 -63017.023 -353186.7 -530.15058 0 547078 -530.15219 -530.15219 -13478.481 -7479.4699 13150.812 -46106.786 -530.15219 0 Loop time of 2.68413 on 1 procs for 460 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 = -526.883244645 -530.15219422 -530.15219422 Force two-norm initial, final = 30982.7 39.7183 Force max component initial, final = 28405.3 36.3756 Final line search alpha, max atom move = 6.71167e-08 2.44141e-06 Iterations, force evaluations = 460 7682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1263 | 2.1263 | 2.1263 | 0.0 | 79.22 Neigh | 0.20431 | 0.20431 | 0.20431 | 0.0 | 7.61 Comm | 0.094171 | 0.094171 | 0.094171 | 0.0 | 3.51 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.0033245 | 0.0033245 | 0.0033245 | 0.0 | 0.12 Other | | 0.2559 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 574 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 : 547078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547078 -529.15437 -529.15437 -14628.315 -7778.8122 13210.512 -49316.646 -529.15437 0 547100 -529.15442 -529.15442 21406.298 13191.33 20692.698 30334.866 -529.15442 0 547200 -529.15552 -529.15552 -11540.078 521.29254 6819.0328 -41960.561 -529.15552 0 547208 -529.15552 -529.15552 -11264.9 632.58602 6924.5795 -41351.866 -529.15552 0 Loop time of 0.758837 on 1 procs for 130 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 = -529.154372693 -529.155515739 -529.155515739 Force two-norm initial, final = 41.9994 34.8219 Force max component initial, final = 38.9102 32.6302 Final line search alpha, max atom move = 7.48205e-08 2.44141e-06 Iterations, force evaluations = 130 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62021 | 0.62021 | 0.62021 | 0.0 | 81.73 Neigh | 0.04085 | 0.04085 | 0.04085 | 0.0 | 5.38 Comm | 0.025305 | 0.025305 | 0.025305 | 0.0 | 3.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.13 Other | | 0.07147 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 119 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547208 -529.25155 -529.25155 -11679.336 642.83643 6823.7147 -42504.559 -529.25155 0 547300 -529.25191 -529.25191 -64489.852 -11389.837 -23131.787 -158947.93 -529.25191 0 547308 -529.25192 -529.25192 -14105.387 -13457.925 18865.295 -47723.531 -529.25192 0 Loop time of 0.765554 on 1 procs for 100 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.251547252 -529.251920445 -529.251920445 Force two-norm initial, final = 35.6726 46.8273 Force max component initial, final = 33.5389 37.6586 Final line search alpha, max atom move = 6.48298e-08 2.4414e-06 Iterations, force evaluations = 100 1835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61658 | 0.61658 | 0.61658 | 0.0 | 80.54 Neigh | 0.033749 | 0.033749 | 0.033749 | 0.0 | 4.41 Comm | 0.032665 | 0.032665 | 0.032665 | 0.0 | 4.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.10 Other | | 0.08179 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 98 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 : 547308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547308 -529.33621 -529.33621 -3488.7774 -6306.1044 19023.935 -23184.163 -529.33621 0 547319 -529.33622 -529.33622 -64319.039 -13575.378 -21725.227 -157656.51 -529.33622 0 Loop time of 0.0632219 on 1 procs for 11 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.336209951 -529.336219359 -529.336219359 Force two-norm initial, final = 32.6688 129.067 Force max component initial, final = 18.2944 124.406 Final line search alpha, max atom move = 3.92491e-08 4.88281e-06 Iterations, force evaluations = 11 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049433 | 0.049433 | 0.049433 | 0.0 | 78.19 Neigh | 0.0052643 | 0.0052643 | 0.0052643 | 0.0 | 8.33 Comm | 0.0022199 | 0.0022199 | 0.0022199 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.14 Other | | 0.006217 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 14 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 : 547319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547319 -529.40819 -529.40819 -75887.725 -21051.007 -22061.601 -184550.57 -529.40819 0 547400 -529.40834 -529.40834 7608.863 11878.855 11002.56 -54.825655 -529.40834 0 547500 -529.41116 -529.41116 1382667.4 481571.42 622546.32 3043884.4 -529.41116 0 547553 -529.41299 -529.41299 -7457.7097 8113.304 1282.8324 -31769.266 -529.41299 0 Loop time of 1.43615 on 1 procs for 234 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.408187911 -529.412992957 -529.412992957 Force two-norm initial, final = 150.061 28.3209 Force max component initial, final = 145.628 25.0821 Final line search alpha, max atom move = 9.73366e-08 2.44141e-06 Iterations, force evaluations = 234 4136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1234 | 1.1234 | 1.1234 | 0.0 | 78.22 Neigh | 0.11952 | 0.11952 | 0.11952 | 0.0 | 8.32 Comm | 0.051639 | 0.051639 | 0.051639 | 0.0 | 3.60 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.0019324 | 0.0019324 | 0.0019324 | 0.0 | 0.13 Other | | 0.1396 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 335 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 : 547553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547553 -529.46687 -529.46687 -7864.5415 7936.9305 1272.8407 -32803.396 -529.46687 0 547600 -529.46688 -529.46688 10785.686 12069.43 12091.41 8196.2178 -529.46688 0 547700 -529.46765 -529.46765 5249.9752 13623.014 5667.5701 -3540.6584 -529.46765 0 547800 -529.46876 -529.46876 42288.206 27387.052 20605.098 78872.467 -529.46876 0 547898 -529.46896 -529.46896 -10781.213 4884.8681 1332.1161 -38560.624 -529.46896 0 Loop time of 2.55325 on 1 procs for 345 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.466866224 -529.468964092 -529.468964092 Force two-norm initial, final = 29.0264 32.5596 Force max component initial, final = 25.8958 30.4481 Final line search alpha, max atom move = 8.01827e-08 2.44141e-06 Iterations, force evaluations = 345 6345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0476 | 2.0476 | 2.0476 | 0.0 | 80.20 Neigh | 0.16727 | 0.16727 | 0.16727 | 0.0 | 6.55 Comm | 0.096154 | 0.096154 | 0.096154 | 0.0 | 3.77 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.0029202 | 0.0029202 | 0.0029202 | 0.0 | 0.11 Other | | 0.2393 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 399 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 : 547898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547898 -529.46438 -529.46438 -10510960 -1452238.2 -23294363 -6786277.8 -529.46438 0 547900 -530.0659 -530.0659 -1503616.7 -1238080.6 -7290543.1 4017773.6 -530.0659 0 548000 -530.57933 -530.57933 691312.39 649198.46 -595433.9 2020172.6 -530.57933 0 548100 -530.59657 -530.59657 -214520.65 -60045.704 -189098.33 -394417.9 -530.59657 0 548200 -530.61529 -530.61529 -362610.41 -141553.59 -124930.55 -821347.09 -530.61529 0 548300 -530.62227 -530.62227 -569880.85 -65925.816 -717647.43 -926069.29 -530.62227 0 548400 -530.62662 -530.62662 -238355.47 -101743.95 -25221.597 -588100.86 -530.62662 0 548500 -530.67829 -530.67829 -68805.387 -43299.694 -36015.308 -127101.16 -530.67829 0 548510 -530.6937 -530.6937 -521757.7 -98683.077 -312102.25 -1154487.8 -530.6937 0 Loop time of 3.4283 on 1 procs for 612 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.46438336 -530.69333464 -530.693700485 Force two-norm initial, final = 19575.8 1049.34 Force max component initial, final = 18392.7 911.356 Final line search alpha, max atom move = 1.44396e-08 1.31596e-05 Iterations, force evaluations = 612 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6947 | 2.6947 | 2.6947 | 0.0 | 78.60 Neigh | 0.27579 | 0.27579 | 0.27579 | 0.0 | 8.04 Comm | 0.12236 | 0.12236 | 0.12236 | 0.0 | 3.57 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.00 Modify | 0.0043848 | 0.0043848 | 0.0043848 | 0.0 | 0.13 Other | | 0.3309 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 776 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 : 548510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548510 -529.51151 -529.51151 -508997.26 -96852.981 -283490.17 -1146648.6 -529.51151 0 548600 -529.51339 -529.51339 -5293.7776 -3130.2988 14636.077 -27387.111 -529.51339 0 548700 -529.51361 -529.51361 -23266.343 712.67736 -3363.2541 -67148.452 -529.51361 0 548721 -529.51361 -529.51361 -8522.4449 6555.2684 2416.6412 -34539.244 -529.51361 0 Loop time of 1.24313 on 1 procs for 211 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.511512644 -529.513606092 -529.513606092 Force two-norm initial, final = 1038.48 34.7321 Force max component initial, final = 905.193 27.2668 Final line search alpha, max atom move = 8.95377e-08 2.44141e-06 Iterations, force evaluations = 211 3706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96492 | 0.96492 | 0.96492 | 0.0 | 77.62 Neigh | 0.11459 | 0.11459 | 0.11459 | 0.0 | 9.22 Comm | 0.044959 | 0.044959 | 0.044959 | 0.0 | 3.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.0015373 | 0.0015373 | 0.0015373 | 0.0 | 0.12 Other | | 0.1171 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 336 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548721 -529.50418 -529.50418 -8584.1101 6401.6501 2568.0832 -34722.064 -529.50418 0 548789 -529.50433 -529.50433 -7624.3103 4968.6632 4473.3044 -32314.899 -529.50433 0 Loop time of 0.387476 on 1 procs for 68 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.504175519 -529.50432845 -529.50432845 Force two-norm initial, final = 34.8346 26.3124 Force max component initial, final = 27.411 25.5111 Final line search alpha, max atom move = 9.56998e-08 2.44141e-06 Iterations, force evaluations = 68 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30585 | 0.30585 | 0.30585 | 0.0 | 78.93 Neigh | 0.0316 | 0.0316 | 0.0316 | 0.0 | 8.16 Comm | 0.013752 | 0.013752 | 0.013752 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.12 Other | | 0.03579 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 98 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 : 548789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548789 -529.47605 -529.47605 -7597.2728 4802.5949 4614.7552 -32209.169 -529.47605 0 548800 -529.47609 -529.47609 -64381.312 -18587.637 -16922.225 -157634.07 -529.47609 0 548900 -529.47638 -529.47638 -14141.529 -3256.0181 7416.711 -46585.28 -529.47638 0 549000 -529.47679 -529.47679 4938.9031 18284.22 756.5063 -4224.0172 -529.47679 0 549100 -529.47719 -529.47719 10161.133 12509.061 10494.737 7479.6006 -529.47719 0 549200 -529.47742 -529.47742 -6185.5979 5565.5545 4458.7246 -28581.073 -529.47742 0 549300 -529.47764 -529.47764 9514.3297 6146.0037 16207.198 6189.7868 -529.47764 0 549347 -529.47798 -529.47798 18946.704 7829.2412 21863.715 27147.156 -529.47798 0 Loop time of 3.05213 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 = max force evaluations Energy initial, next-to-last, final = -529.476053796 -529.477977263 -529.477977956 Force two-norm initial, final = 26.2231 29.3062 Force max component initial, final = 25.4275 21.436 Final line search alpha, max atom move = 1.26802e-07 2.71812e-06 Iterations, force evaluations = 558 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4721 | 2.4721 | 2.4721 | 0.0 | 81.00 Neigh | 0.17649 | 0.17649 | 0.17649 | 0.0 | 5.78 Comm | 0.10665 | 0.10665 | 0.10665 | 0.0 | 3.49 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.00 Modify | 0.0039294 | 0.0039294 | 0.0039294 | 0.0 | 0.13 Other | | 0.2929 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 536 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 : 549347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549347 -529.43677 -529.43677 19047.656 7678.9793 21963.339 27500.651 -529.43677 0 549400 -529.43683 -529.43683 2978.7485 1311.2935 15628.93 -8003.9781 -529.43683 0 549500 -529.43944 -529.43944 -59085.159 -8466.5987 -24650.788 -144138.09 -529.43944 0 549600 -529.44047 -529.44047 -246533.03 -71463.717 -110224.03 -557911.34 -529.44047 0 549700 -529.44062 -529.44062 6321.6462 10912.886 7108.2779 943.77442 -529.44062 0 549800 -529.44067 -529.44067 -10358.222 2469.1112 2429.6917 -35973.469 -529.44067 0 549900 -529.44068 -529.44068 -10435.062 2404.7268 2424.3522 -36134.265 -529.44068 0 549901 -529.44068 -529.44068 -10435.045 2404.7336 2424.3588 -36134.227 -529.44068 0 Loop time of 3.11716 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.436768266 -529.440681341 -529.440681341 Force two-norm initial, final = 29.5261 28.9146 Force max component initial, final = 21.7141 28.5447 Final line search alpha, max atom move = 8.55292e-08 2.4414e-06 Iterations, force evaluations = 554 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4599 | 2.4599 | 2.4599 | 0.0 | 78.91 Neigh | 0.24786 | 0.24786 | 0.24786 | 0.0 | 7.95 Comm | 0.11156 | 0.11156 | 0.11156 | 0.0 | 3.58 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.003937 | 0.003937 | 0.003937 | 0.0 | 0.13 Other | | 0.2938 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 752 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 : 549901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549901 -529.39336 -529.39336 -10213.213 2372.4698 2532.1459 -35544.255 -529.39336 0 550000 -529.39435 -529.39435 5008.3693 13020.3 3003.7577 -998.95027 -529.39435 0 550100 -529.39534 -529.39534 -651.73259 9258.5508 2433.3707 -13647.119 -529.39534 0 550200 -529.39551 -529.39551 15044.498 3067.5951 20928.274 21137.626 -529.39551 0 550300 -529.39598 -529.39598 -9694.4688 3261.6817 830.249 -33175.337 -529.39598 0 550400 -529.39614 -529.39614 -10939.859 2238.3728 912.33803 -35970.288 -529.39614 0 550461 -529.39621 -529.39621 -11786.198 1293.9869 1172.3564 -37824.938 -529.39621 0 Loop time of 3.35547 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 = max force evaluations Energy initial, next-to-last, final = -529.393355658 -529.396210193 -529.396210193 Force two-norm initial, final = 28.4464 30.2063 Force max component initial, final = 28.0758 29.8887 Final line search alpha, max atom move = 8.1683e-08 2.4414e-06 Iterations, force evaluations = 560 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6714 | 2.6714 | 2.6714 | 0.0 | 79.61 Neigh | 0.22737 | 0.22737 | 0.22737 | 0.0 | 6.78 Comm | 0.12103 | 0.12103 | 0.12103 | 0.0 | 3.61 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.00 Modify | 0.0044055 | 0.0044055 | 0.0044055 | 0.0 | 0.13 Other | | 0.3311 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 638 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 : 550461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550461 -529.34855 -529.34855 -11468.824 1359.1163 1299.6032 -37065.191 -529.34855 0 550500 -529.34861 -529.34861 -6774.7204 3718.5229 2568.0945 -26610.779 -529.34861 0 550600 -529.34865 -529.34865 -16114.696 -6493.766 5464.7978 -47315.119 -529.34865 0 550700 -529.34867 -529.34867 11030.942 11299.99 9046.6803 12746.156 -529.34867 0 550800 -529.34908 -529.34908 -9075.7772 -3229.761 7565.319 -31562.89 -529.34908 0 550900 -529.34914 -529.34914 46819.364 28016.865 20357.886 92083.342 -529.34914 0 551000 -529.34977 -529.34977 14950.499 8246.5004 14727.472 21877.526 -529.34977 0 551014 -529.34978 -529.34978 -14725.032 -2281.4364 1812.7039 -43706.364 -529.34978 0 Loop time of 3.23752 on 1 procs for 553 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.348545649 -529.349782885 -529.349782885 Force two-norm initial, final = 29.6048 35.0341 Force max component initial, final = 29.286 34.5395 Final line search alpha, max atom move = 7.06843e-08 2.4414e-06 Iterations, force evaluations = 553 9999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5608 | 2.5608 | 2.5608 | 0.0 | 79.10 Neigh | 0.24489 | 0.24489 | 0.24489 | 0.0 | 7.56 Comm | 0.11612 | 0.11612 | 0.11612 | 0.0 | 3.59 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.00 Modify | 0.0042424 | 0.0042424 | 0.0042424 | 0.0 | 0.13 Other | | 0.3114 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 706 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 : 551014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551014 -517.5682 -517.5682 5119668.2 849744.35 2770680.8 11738579 -517.5682 0 551100 -522.27481 -522.27481 -8407.1972 4653.9218 4413.9438 -34289.457 -522.27481 0 551200 -522.27503 -522.27503 1075.1514 9731.8788 6622.3533 -13128.778 -522.27503 0 551300 -522.27525 -522.27525 31391.153 26040.26 13759.213 54373.986 -522.27525 0 551400 -522.27547 -522.27547 72709.699 48282.912 23499.424 146346.76 -522.27547 0 551500 -522.27582 -522.27582 60854.298 41837.738 20636.327 120088.83 -522.27582 0 551541 -522.27652 -522.27652 91593.171 58298.913 27793.725 188686.88 -522.27652 0 Loop time of 3.15766 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -517.568196724 -522.276516769 -522.2765208 Force two-norm initial, final = 9838.25 161.26 Force max component initial, final = 9276.19 149.192 Final line search alpha, max atom move = 1.68053e-06 0.000250723 Iterations, force evaluations = 527 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5508 | 2.5508 | 2.5508 | 0.0 | 80.78 Neigh | 0.18151 | 0.18151 | 0.18151 | 0.0 | 5.75 Comm | 0.11145 | 0.11145 | 0.11145 | 0.0 | 3.53 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.0041442 | 0.0041442 | 0.0041442 | 0.0 | 0.13 Other | | 0.3097 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 537 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 : 551541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551541 -507.10688 -507.10688 -37999216 -49943759 -16234593 -47819295 -507.10688 0 551600 -524.11257 -524.11257 65775.208 90357.363 18097.272 88870.991 -524.11257 0 551700 -525.23828 -525.23828 -437165.6 -27979.31 -57965.896 -1225551.6 -525.23828 0 551800 -525.31759 -525.31759 -435442.3 -195355.56 -76947.242 -1034024.1 -525.31759 0 551900 -533.28523 -533.28523 -115496.47 220589.65 -58651.742 -508427.31 -533.28523 0 552000 -533.30217 -533.30217 -719863.64 -464862.58 -263010.15 -1431718.2 -533.30217 0 552100 -533.34182 -533.34182 120763.63 -28638.52 65122.318 325807.08 -533.34182 0 552154 -533.34909 -533.34909 -10459.636 31812.83 -8325.3258 -54866.413 -533.34909 0 Loop time of 3.28195 on 1 procs for 613 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -507.106877561 -533.349081971 -533.349090648 Force two-norm initial, final = 57810.3 62.4776 Force max component initial, final = 39541 43.4314 Final line search alpha, max atom move = 6.17787e-07 2.68313e-05 Iterations, force evaluations = 613 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.626 | 2.626 | 2.626 | 0.0 | 80.01 Neigh | 0.20902 | 0.20902 | 0.20902 | 0.0 | 6.37 Comm | 0.11738 | 0.11738 | 0.11738 | 0.0 | 3.58 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.0043516 | 0.0043516 | 0.0043516 | 0.0 | 0.13 Other | | 0.325 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 581 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 : 552154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552154 -529.23671 -529.23671 -26200.512 2739.5744 -13903.566 -67437.544 -529.23671 0 552200 -529.23677 -529.23677 1590.3523 -3185.033 14135.573 -6179.4834 -529.23677 0 552300 -529.23708 -529.23708 43298.449 34262.715 9324.2722 86308.359 -529.23708 0 552360 -529.23713 -529.23713 -13022.596 1865.891 -2687.8027 -38245.877 -529.23713 0 Loop time of 1.20817 on 1 procs for 206 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.236712698 -529.237132354 -529.237132354 Force two-norm initial, final = 55.2193 30.9286 Force max component initial, final = 53.308 30.2347 Final line search alpha, max atom move = 8.07474e-08 2.44138e-06 Iterations, force evaluations = 206 3797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96052 | 0.96052 | 0.96052 | 0.0 | 79.50 Neigh | 0.08704 | 0.08704 | 0.08704 | 0.0 | 7.20 Comm | 0.042996 | 0.042996 | 0.042996 | 0.0 | 3.56 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.0015407 | 0.0015407 | 0.0015407 | 0.0 | 0.13 Other | | 0.116 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 252 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 : 552360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552360 -529.21624 -529.21624 -12788.403 1880.9474 -2610.5168 -37635.64 -529.21624 0 552400 -529.21629 -529.21629 63960.457 29956.181 29999.054 131926.13 -529.21629 0 552500 -529.21645 -529.21645 -14884.528 -17202.269 14564.229 -42015.544 -529.21645 0 552504 -529.21645 -529.21645 -14884.511 -17202.262 14564.235 -42015.506 -529.21645 0 Loop time of 0.837333 on 1 procs for 144 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.216236791 -529.216450581 -529.216450581 Force two-norm initial, final = 30.4489 38.721 Force max component initial, final = 29.7519 33.2155 Final line search alpha, max atom move = 7.35019e-08 2.44141e-06 Iterations, force evaluations = 144 2748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66911 | 0.66911 | 0.66911 | 0.0 | 79.91 Neigh | 0.058892 | 0.058892 | 0.058892 | 0.0 | 7.03 Comm | 0.029406 | 0.029406 | 0.029406 | 0.0 | 3.51 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 0.13 Other | | 0.07877 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 180 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 : 552504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552504 -531.65076 -531.65076 11901209 27103592 1013880.1 7586154.2 -531.65076 0 552600 -532.41521 -532.41521 -332578.3 -349346.14 -126452.99 -521935.77 -532.41521 0 552697 -532.41543 -532.41543 -5470.3445 -24618.03 4055.4231 4151.5733 -532.41543 0 Loop time of 1.02485 on 1 procs for 193 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.650759174 -532.415427827 -532.415427827 Force two-norm initial, final = 22368.5 22.4941 Force max component initial, final = 21426.7 19.4626 Final line search alpha, max atom move = 1.2544e-07 2.44139e-06 Iterations, force evaluations = 193 3504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83985 | 0.83985 | 0.83985 | 0.0 | 81.95 Neigh | 0.050884 | 0.050884 | 0.050884 | 0.0 | 4.96 Comm | 0.035184 | 0.035184 | 0.035184 | 0.0 | 3.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.0013626 | 0.0013626 | 0.0013626 | 0.0 | 0.13 Other | | 0.09754 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 159 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552697 -529.1998 -529.1998 10680.282 11047.84 5993.0803 14999.926 -529.1998 0 552700 -529.1998 -529.1998 6040.6501 8856.965 4518.5343 4746.4511 -529.1998 0 552800 -529.19984 -529.19984 -11898.77 211.43076 -1002.0256 -34905.716 -529.19984 0 552900 -529.19992 -529.19992 4156.9948 2724.4532 9137.1455 609.38573 -529.19992 0 553000 -529.20008 -529.20008 -44.677268 4226.8095 4192.6662 -8553.5076 -529.20008 0 553100 -529.20132 -529.20132 -66729.502 -17368.604 -27694.566 -155125.33 -529.20132 0 553200 -529.20161 -529.20161 4712.9432 6309.2084 4898.6511 2930.9701 -529.20161 0 553241 -529.20164 -529.20164 -5318.8451 1440.8035 1748.804 -19146.143 -529.20164 0 Loop time of 3.09229 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 = max force evaluations Energy initial, next-to-last, final = -529.199796986 -529.20163559 -529.2016356 Force two-norm initial, final = 16.136 16.328 Force max component initial, final = 11.8595 15.1432 Final line search alpha, max atom move = 1.51493e-07 2.29409e-06 Iterations, force evaluations = 544 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4804 | 2.4804 | 2.4804 | 0.0 | 80.21 Neigh | 0.19186 | 0.19186 | 0.19186 | 0.0 | 6.20 Comm | 0.11094 | 0.11094 | 0.11094 | 0.0 | 3.59 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.00425 | 0.00425 | 0.00425 | 0.0 | 0.14 Other | | 0.3048 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 572 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 : 553241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553241 -529.20655 -529.20655 -5213.3553 1532.2636 1747.1846 -18919.514 -529.20655 0 553300 -529.20659 -529.20659 -7635.7197 13277.143 -11938.636 -24245.666 -529.20659 0 553400 -529.2072 -529.2072 -2418.5667 -2540.7036 7728.5636 -12443.56 -529.2072 0 553500 -529.20724 -529.20724 34269.186 15521.914 18589.747 68695.896 -529.20724 0 553600 -529.20742 -529.20742 8147.6679 -2862.2794 16256.032 11049.251 -529.20742 0 553700 -529.2075 -529.2075 -15232.946 -2274.9424 -2932.9948 -40490.9 -529.2075 0 553790 -529.20755 -529.20755 -75444.111 -55128.607 2464.8682 -173668.59 -529.20755 0 Loop time of 2.922 on 1 procs for 549 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.206545319 -529.207547535 -529.207548184 Force two-norm initial, final = 16.1669 148.376 Force max component initial, final = 14.9627 137.378 Final line search alpha, max atom move = 1.58833e-06 0.000218202 Iterations, force evaluations = 549 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3951 | 2.3951 | 2.3951 | 0.0 | 81.97 Neigh | 0.13264 | 0.13264 | 0.13264 | 0.0 | 4.54 Comm | 0.10196 | 0.10196 | 0.10196 | 0.0 | 3.49 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.0039628 | 0.0039628 | 0.0039628 | 0.0 | 0.14 Other | | 0.2883 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 409 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 : 553790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553790 -521.35638 -521.35638 8782564.3 2929232.2 3198456.3 20220004 -521.35638 0 553800 -525.75775 -525.75775 2690316 2444636.5 -428120.81 6054432.2 -525.75775 0 553900 -526.04323 -526.04323 38180.387 22492.721 16538 75510.44 -526.04323 0 554000 -526.04332 -526.04332 -3960.3089 2682.4256 1317.4447 -15880.797 -526.04332 0 554100 -526.04335 -526.04335 -5074.1365 1629.7573 1338.259 -18190.426 -526.04335 0 554200 -526.04351 -526.04351 -6803.4178 201.94434 1316.0829 -21928.281 -526.04351 0 554300 -526.04374 -526.04374 -12408.249 -13.554742 -2829.9052 -34381.287 -526.04374 0 554354 -526.04382 -526.04382 -17826.997 -3687.8539 -3667.5582 -46125.58 -526.04382 0 Loop time of 2.92856 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 = max force evaluations Energy initial, next-to-last, final = -521.356377785 -526.043820786 -526.04382103 Force two-norm initial, final = 17219.9 37.1674 Force max component initial, final = 15994 36.4874 Final line search alpha, max atom move = 4.84812e-07 1.76895e-05 Iterations, force evaluations = 564 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3533 | 2.3533 | 2.3533 | 0.0 | 80.36 Neigh | 0.18669 | 0.18669 | 0.18669 | 0.0 | 6.37 Comm | 0.10372 | 0.10372 | 0.10372 | 0.0 | 3.54 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.003844 | 0.003844 | 0.003844 | 0.0 | 0.13 Other | | 0.2809 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 587 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 : 554354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554354 -529.24461 -529.24461 -19125.442 -4243.9561 -4291.8444 -48840.526 -529.24461 0 554400 -529.24479 -529.24479 -536.84953 5925.8734 231.46381 -7767.8858 -529.24479 0 554500 -529.24484 -529.24484 96465.575 -17225.07 100339.33 206282.46 -529.24484 0 554600 -529.24518 -529.24518 -17959.314 -9362.9287 1231.6988 -45746.713 -529.24518 0 554700 -529.24521 -529.24521 -298.75399 2023.7781 3901.1392 -6821.1793 -529.24521 0 554800 -529.24559 -529.24559 -15442.158 -4049.1609 -2308.3325 -39968.981 -529.24559 0 554900 -529.24565 -529.24565 -9430.0583 2657.5561 -4287.5057 -26660.225 -529.24565 0 554908 -529.24565 -529.24565 -9414.7925 2663.4591 -4281.3364 -26626.5 -529.24565 0 Loop time of 3.10886 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 = max force evaluations Energy initial, next-to-last, final = -529.244608046 -529.245649465 -529.245649465 Force two-norm initial, final = 39.3391 21.5913 Force max component initial, final = 38.6379 21.0694 Final line search alpha, max atom move = 1.15871e-07 2.44132e-06 Iterations, force evaluations = 554 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.459 | 2.459 | 2.459 | 0.0 | 79.10 Neigh | 0.23342 | 0.23342 | 0.23342 | 0.0 | 7.51 Comm | 0.1116 | 0.1116 | 0.1116 | 0.0 | 3.59 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.0039825 | 0.0039825 | 0.0039825 | 0.0 | 0.13 Other | | 0.3008 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 704 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 : 554908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554908 -529.28156 -529.28156 -9553.3015 2557.6709 -4349.0597 -26868.516 -529.28156 0 555000 -529.28191 -529.28191 -36985.859 -9924.479 -13809.323 -87223.774 -529.28191 0 555011 -529.28191 -529.28191 -14087.263 -880.21052 -4744.808 -36636.77 -529.28191 0 Loop time of 0.625901 on 1 procs for 103 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.281558454 -529.281912113 -529.281912113 Force two-norm initial, final = 21.7857 29.5292 Force max component initial, final = 21.2597 28.9912 Final line search alpha, max atom move = 8.42119e-08 2.44141e-06 Iterations, force evaluations = 103 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49045 | 0.49045 | 0.49045 | 0.0 | 78.36 Neigh | 0.048671 | 0.048671 | 0.048671 | 0.0 | 7.78 Comm | 0.022941 | 0.022941 | 0.022941 | 0.0 | 3.67 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.13 Other | | 0.06299 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 133 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555011 -529.32712 -529.32712 -14224.528 -859.9044 -4809.2567 -37004.424 -529.32712 0 555100 -529.32715 -529.32715 -60110.062 -10353.155 -31580.23 -138396.8 -529.32715 0 555200 -529.32723 -529.32723 -832.95124 81.180101 4808.2692 -7388.303 -529.32723 0 555300 -529.32731 -529.32731 -445.31016 2656.5912 2443.1051 -6435.6268 -529.32731 0 555400 -529.3294 -529.3294 -1708.9214 3709.3877 -1374.0558 -7462.0962 -529.3294 0 555500 -529.32951 -529.32951 -1861.9964 1260.0103 949.45756 -7795.4571 -529.32951 0 555539 -529.32952 -529.32952 -2381.8419 -4533.4909 6347.0173 -8959.0521 -529.32952 0 Loop time of 2.96336 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 = max force evaluations Energy initial, next-to-last, final = -529.327115122 -529.329520495 -529.329520495 Force two-norm initial, final = 29.8274 9.83407 Force max component initial, final = 29.2815 7.09363 Final line search alpha, max atom move = 1.71897e-07 1.21937e-06 Iterations, force evaluations = 528 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3663 | 2.3663 | 2.3663 | 0.0 | 79.85 Neigh | 0.20241 | 0.20241 | 0.20241 | 0.0 | 6.83 Comm | 0.10604 | 0.10604 | 0.10604 | 0.0 | 3.58 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.0037866 | 0.0037866 | 0.0037866 | 0.0 | 0.13 Other | | 0.2847 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 641 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 : 555539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555539 -529.37914 -529.37914 -2582.4881 -4524.7832 6267.3779 -9490.059 -529.37914 0 555600 -529.37914 -529.37914 -1709.2955 87.612354 2344.7282 -7560.227 -529.37914 0 Loop time of 0.350182 on 1 procs for 61 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.379137742 -529.379142644 -529.379142644 Force two-norm initial, final = 10.1321 6.6826 Force max component initial, final = 7.51292 5.98515 Final line search alpha, max atom move = 2.03916e-07 1.22047e-06 Iterations, force evaluations = 61 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27624 | 0.27624 | 0.27624 | 0.0 | 78.89 Neigh | 0.027843 | 0.027843 | 0.027843 | 0.0 | 7.95 Comm | 0.012751 | 0.012751 | 0.012751 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.12 Other | | 0.03292 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 90 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 : 555600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555600 -529.4303 -529.4303 -1954.023 48.740928 2254.5483 -8165.3581 -529.4303 0 555700 -530.31111 -530.31111 -68805.735 -90392.066 36233.22 -152258.36 -530.31111 0 555800 -530.3112 -530.3112 4417.1013 1509.4272 762.28253 10979.594 -530.3112 0 555900 -531.12954 -531.12954 -501855.91 -620247.28 271129.84 -1156450.3 -531.12954 0 555990 -531.19391 -531.19391 -10643.042 315.39817 -6069.7928 -26174.73 -531.19391 0 Loop time of 2.05293 on 1 procs for 390 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.430301264 -531.193912172 -531.193912172 Force two-norm initial, final = 7.13289 22.503 Force max component initial, final = 6.46421 20.7277 Final line search alpha, max atom move = 1.17785e-07 2.4414e-06 Iterations, force evaluations = 390 6908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6325 | 1.6325 | 1.6325 | 0.0 | 79.52 Neigh | 0.14754 | 0.14754 | 0.14754 | 0.0 | 7.19 Comm | 0.07378 | 0.07378 | 0.07378 | 0.0 | 3.59 Output | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.00 Modify | 0.0026574 | 0.0026574 | 0.0026574 | 0.0 | 0.13 Other | | 0.1965 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 466 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 : 555990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555990 -529.56624 -529.56624 39166.753 29956.462 -1705.7217 89249.519 -529.56624 0 556000 -529.56628 -529.56628 -13542.276 -19338.25 6201.3747 -27489.952 -529.56628 0 556100 -529.56664 -529.56664 -9524.7862 801.74317 -5711.12 -23664.982 -529.56664 0 556200 -529.56671 -529.56671 -3669.2535 59.899914 242.13462 -11309.795 -529.56671 0 556300 -529.56673 -529.56673 -4735.8234 -212.002 -633.42645 -13362.042 -529.56673 0 556400 -529.56687 -529.56687 21261.327 8016.1085 12558.022 43209.85 -529.56687 0 556500 -529.5669 -529.5669 742.84219 644.90213 2814.3859 -1230.7614 -529.5669 0 556522 -529.5669 -529.5669 2186.4018 2709.2538 1874.5014 1975.4502 -529.5669 0 Loop time of 2.92136 on 1 procs for 532 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.566235834 -529.56690093 -529.566900975 Force two-norm initial, final = 81.4752 4.16744 Force max component initial, final = 70.6364 2.14427 Final line search alpha, max atom move = 8.26786e-08 1.77286e-07 Iterations, force evaluations = 532 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3225 | 2.3225 | 2.3225 | 0.0 | 79.50 Neigh | 0.2056 | 0.2056 | 0.2056 | 0.0 | 7.04 Comm | 0.10643 | 0.10643 | 0.10643 | 0.0 | 3.64 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.0039096 | 0.0039096 | 0.0039096 | 0.0 | 0.13 Other | | 0.2828 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 661 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 : 556522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556522 -529.53037 -529.53037 -221.31662 1480.2922 1595.2114 -3739.4535 -529.53037 0 556600 -529.53058 -529.53058 -3932.3099 -6670.0007 6723.2928 -11850.222 -529.53058 0 556700 -529.53107 -529.53107 -2417.5981 1028.3792 -157.86017 -8123.3134 -529.53107 0 556800 -529.53111 -529.53111 -3951.8578 -2126.78 1800.2958 -11529.089 -529.53111 0 556900 -529.53117 -529.53117 -14853.671 698.45025 -9733.6395 -35525.823 -529.53117 0 557000 -529.53119 -529.53119 -4092.9261 -7065.8492 6598.6276 -11811.557 -529.53119 0 557053 -529.53124 -529.53124 -18476.128 -15388.824 3365.5217 -43405.081 -529.53124 0 Loop time of 2.9272 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.530370423 -529.531237634 -529.531238935 Force two-norm initial, final = 4.41304 39.3631 Force max component initial, final = 2.95974 34.3609 Final line search alpha, max atom move = 3.41689e-08 1.17408e-06 Iterations, force evaluations = 531 10022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3372 | 2.3372 | 2.3372 | 0.0 | 79.84 Neigh | 0.19743 | 0.19743 | 0.19743 | 0.0 | 6.74 Comm | 0.10587 | 0.10587 | 0.10587 | 0.0 | 3.62 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.0039129 | 0.0039129 | 0.0039129 | 0.0 | 0.13 Other | | 0.2827 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 634 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 : 557053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557053 -529.55347 -529.55347 -18551.837 -15291.924 3224.6458 -43588.232 -529.55347 0 557100 -529.55349 -529.55349 7157.7421 1442.104 7103.2181 12927.904 -529.55349 0 557200 -529.5535 -529.5535 -1146.8219 710.47252 1080.5709 -5231.5092 -529.5535 0 557300 -529.55355 -529.55355 1080.7433 -14493.271 18281.459 -545.9579 -529.55355 0 557400 -529.55359 -529.55359 -15028.064 -4738.5264 -4472.7918 -35872.875 -529.55359 0 557500 -529.5536 -529.5536 -9025.0717 -2176.8222 -2322.3626 -22576.03 -529.5536 0 557539 -529.55361 -529.55361 -18407.007 -6019.9088 -5912.2061 -43288.905 -529.55361 0 Loop time of 2.8374 on 1 procs for 486 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 = -529.553473829 -529.553610865 -529.553610865 Force two-norm initial, final = 39.4597 35.2947 Force max component initial, final = 34.504 34.2679 Final line search alpha, max atom move = 7.12447e-08 2.44141e-06 Iterations, force evaluations = 486 9407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2326 | 2.2326 | 2.2326 | 0.0 | 78.68 Neigh | 0.20358 | 0.20358 | 0.20358 | 0.0 | 7.17 Comm | 0.11836 | 0.11836 | 0.11836 | 0.0 | 4.17 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.0035546 | 0.0035546 | 0.0035546 | 0.0 | 0.13 Other | | 0.2792 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 626 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 : 557539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557539 -529.55357 -529.55357 -24667.915 -14146.236 -12496.132 -47361.377 -529.55357 0 557600 -529.55366 -529.55366 -45172.389 -37714.331 -5217.1002 -92585.737 -529.55366 0 557700 -529.55392 -529.55392 5445.8142 7360.3518 -10237.549 19214.64 -529.55392 0 557800 -529.55413 -529.55413 -4082.3334 -7856.9657 -2115.9207 -2274.1137 -529.55413 0 557900 -529.55425 -529.55425 4.6918101 5407.9333 -11372.738 5978.8798 -529.55425 0 558000 -529.55443 -529.55443 -356312.16 -110634.71 -174569.93 -783731.83 -529.55443 0 558084 -529.55456 -529.55456 -2299.7493 -11663.105 6962.7304 -2198.8732 -529.55456 0 Loop time of 3.20062 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.553570319 -529.55456354 -529.554563625 Force two-norm initial, final = 40.7912 12.8596 Force max component initial, final = 37.4914 9.23197 Final line search alpha, max atom move = 1.14104e-07 1.05341e-06 Iterations, force evaluations = 545 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.606 | 2.606 | 2.606 | 0.0 | 81.42 Neigh | 0.14095 | 0.14095 | 0.14095 | 0.0 | 4.40 Comm | 0.11288 | 0.11288 | 0.11288 | 0.0 | 3.53 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.0043368 | 0.0043368 | 0.0043368 | 0.0 | 0.14 Other | | 0.3364 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 405 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 : 558084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558084 -529.53272 -529.53272 1551.8058 -6531.397 10882.197 304.61762 -529.53272 0 558100 -529.53272 -529.53272 -3605.7447 -1425.1586 1642.9333 -11035.009 -529.53272 0 558134 -529.53274 -529.53274 -4167.5824 -5395.5016 5215.6866 -12322.932 -529.53274 0 Loop time of 0.398296 on 1 procs for 50 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.532723654 -529.532743685 -529.532743685 Force two-norm initial, final = 11.9627 13.4804 Force max component initial, final = 8.61317 9.75354 Final line search alpha, max atom move = 1.25155e-07 1.2207e-06 Iterations, force evaluations = 50 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30957 | 0.30957 | 0.30957 | 0.0 | 77.72 Neigh | 0.034622 | 0.034622 | 0.034622 | 0.0 | 8.69 Comm | 0.013626 | 0.013626 | 0.013626 | 0.0 | 3.42 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.12 Other | | 0.03998 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 68 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 : 558134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558134 -529.48942 -529.48942 -4109.152 -5377.1736 5186.2008 -12136.483 -529.48942 0 558200 -529.48944 -529.48944 -9244.1692 -7067.3113 2772.3216 -23437.518 -529.48944 0 558300 -529.48957 -529.48957 687.27877 8182.1865 -4787.7764 -1332.5737 -529.48957 0 558400 -529.48978 -529.48978 -32734.89 -24534.76 1383.7421 -75053.652 -529.48978 0 558500 -529.48994 -529.48994 -2873.3497 -340.59505 723.05576 -9002.5097 -529.48994 0 558514 -529.48994 -529.48994 -16336.32 -3516.3651 -6775.3677 -38717.228 -529.48994 0 Loop time of 2.13817 on 1 procs for 380 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 = -529.489421049 -529.489941572 -529.489941572 Force two-norm initial, final = 13.3452 31.5114 Force max component initial, final = 9.60596 30.6479 Final line search alpha, max atom move = 7.96599e-08 2.44141e-06 Iterations, force evaluations = 380 6918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7082 | 1.7082 | 1.7082 | 0.0 | 79.89 Neigh | 0.13822 | 0.13822 | 0.13822 | 0.0 | 6.46 Comm | 0.076486 | 0.076486 | 0.076486 | 0.0 | 3.58 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.0028956 | 0.0028956 | 0.0028956 | 0.0 | 0.14 Other | | 0.2123 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 423 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 : 558514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558514 -530.89499 -530.89499 5580386 1860412.8 2016118.1 12864627 -530.89499 0 558600 -531.3492 -531.3492 -4941.5222 -1509.0364 -781.31055 -12534.22 -531.3492 0 558700 -531.34938 -531.34938 6179.6726 1910.2336 4172.2419 12456.542 -531.34938 0 558800 -532.39675 -532.39675 -50228.433 -13090.342 -29725.827 -107869.13 -532.39675 0 558900 -532.39716 -532.39716 1210.0024 -808.66088 1039.432 3399.236 -532.39716 0 559000 -532.39717 -532.39717 -4664.8459 -345.41726 -3917.5113 -9731.6092 -532.39717 0 559055 -532.39717 -532.39717 -859.49791 -894.19161 -449.33065 -1234.9715 -532.39717 0 Loop time of 2.93982 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 = max force evaluations Energy initial, next-to-last, final = -530.894994499 -532.397173864 -532.397173866 Force two-norm initial, final = 10795.1 2.47868 Force max component initial, final = 10183 0.978241 Final line search alpha, max atom move = 3.1013e-07 3.03382e-07 Iterations, force evaluations = 541 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3241 | 2.3241 | 2.3241 | 0.0 | 79.06 Neigh | 0.2212 | 0.2212 | 0.2212 | 0.0 | 7.52 Comm | 0.1074 | 0.1074 | 0.1074 | 0.0 | 3.65 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.00 Modify | 0.0038204 | 0.0038204 | 0.0038204 | 0.0 | 0.13 Other | | 0.2832 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 715 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 : 559055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559055 -529.34835 -529.34835 -4074.8565 -1667.8686 -1331.6776 -9225.0235 -529.34835 0 559100 -529.34836 -529.34836 -7544.3205 -2440.474 -3300.7558 -16891.732 -529.34836 0 559200 -529.34837 -529.34837 -11392.989 -7082.4733 -1695.9455 -25400.548 -529.34837 0 559300 -529.34838 -529.34838 22249.669 6033.3972 11845.565 48870.045 -529.34838 0 559400 -529.34841 -529.34841 42926.116 -2928.3903 37171.824 94534.913 -529.34841 0 559491 -529.34843 -529.34843 -4611.8721 68.626826 -3496.7804 -10407.463 -529.34843 0 Loop time of 2.81745 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 = linesearch alpha is zero Energy initial, next-to-last, final = -529.348353949 -529.34843225 -529.34843225 Force two-norm initial, final = 7.72215 8.88684 Force max component initial, final = 7.30737 8.24402 Final line search alpha, max atom move = 4.17772e-08 3.44412e-07 Iterations, force evaluations = 436 8943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2493 | 2.2493 | 2.2493 | 0.0 | 79.84 Neigh | 0.17748 | 0.17748 | 0.17748 | 0.0 | 6.30 Comm | 0.10208 | 0.10208 | 0.10208 | 0.0 | 3.62 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.0038061 | 0.0038061 | 0.0038061 | 0.0 | 0.14 Other | | 0.2847 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 540 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 : 559491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559491 -529.25832 -529.25832 -4283.6727 111.71663 -3393.0957 -9569.6389 -529.25832 0 559500 -529.25833 -529.25833 -1445.6297 -10582.983 9489.1206 -3243.0272 -529.25833 0 559600 -529.25834 -529.25834 962.99187 630.96271 254.44829 2003.5646 -529.25834 0 559700 -529.25962 -529.25962 917930.61 728977.16 -2407.6499 2027222.3 -529.25962 0 559800 -529.26179 -529.26179 -844.30892 -70.717053 -337.23687 -2124.9729 -529.26179 0 559900 -529.26186 -529.26186 -2413.0838 1129.0996 -2794.4252 -5573.9256 -529.26186 0 559983 -529.26186 -529.26186 -188.2687 -845.53019 960.42726 -679.70317 -529.26186 0 Loop time of 3.57827 on 1 procs for 492 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.258320644 -529.261863608 -529.261863624 Force two-norm initial, final = 8.20523 2.65561 Force max component initial, final = 7.58033 1.31077 Final line search alpha, max atom move = 1.25529e-07 1.6454e-07 Iterations, force evaluations = 492 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7797 | 2.7797 | 2.7797 | 0.0 | 77.68 Neigh | 0.28961 | 0.28961 | 0.28961 | 0.0 | 8.09 Comm | 0.12754 | 0.12754 | 0.12754 | 0.0 | 3.56 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.0046113 | 0.0046113 | 0.0046113 | 0.0 | 0.13 Other | | 0.3767 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 731 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 : 559983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559983 -529.16247 -529.16247 98.13595 -973.62957 1029.6149 238.42254 -529.16247 0 559994 -529.16247 -529.16247 -3824.4513 -3268.5574 221.11398 -8425.9106 -529.16247 0 Loop time of 0.079901 on 1 procs for 11 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 = -529.16246545 -529.162465849 -529.162465849 Force two-norm initial, final = 2.54013 7.41431 Force max component initial, final = 1.31077 6.67285 Final line search alpha, max atom move = 1.55801e-07 1.03964e-06 Iterations, force evaluations = 11 259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065453 | 0.065453 | 0.065453 | 0.0 | 81.92 Neigh | 0.0034754 | 0.0034754 | 0.0034754 | 0.0 | 4.35 Comm | 0.0027444 | 0.0027444 | 0.0027444 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.14 Other | | 0.008115 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 10 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 : 559994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559994 -529.05641 -529.05641 -3571.4802 -3493.7943 266.80059 -7487.4469 -529.05641 0 560000 -529.05641 -529.05641 -4353.6479 -2873.5072 -978.98176 -9208.4546 -529.05641 0 560100 -529.05642 -529.05642 -4712.6381 -1220.502 -2924.356 -9993.0564 -529.05642 0 560200 -529.05642 -529.05642 -3945.6205 -2115.5159 -1412.0304 -8309.3153 -529.05642 0 560300 -529.05647 -529.05647 -2274.2543 -2176.8008 -1.8441385 -4644.1179 -529.05647 0 560400 -529.05648 -529.05648 -5860.7615 -7485.5141 2495.0282 -12591.799 -529.05648 0 560495 -529.05651 -529.05651 -18366.521 -6035.5824 -8879.363 -40184.618 -529.05651 0 Loop time of 4.03145 on 1 procs for 501 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.056408106 -529.056509136 -529.056509136 Force two-norm initial, final = 6.793 33.3556 Force max component initial, final = 5.92964 31.8235 Final line search alpha, max atom move = 7.67165e-08 2.44139e-06 Iterations, force evaluations = 501 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2266 | 3.2266 | 3.2266 | 0.0 | 80.04 Neigh | 0.28553 | 0.28553 | 0.28553 | 0.0 | 7.08 Comm | 0.13168 | 0.13168 | 0.13168 | 0.0 | 3.27 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.0049098 | 0.0049098 | 0.0049098 | 0.0 | 0.12 Other | | 0.3827 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 706 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 : 560495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560495 -528.94952 -528.94952 -18094.322 -6197.5937 -8828.7192 -39256.653 -528.94952 0 560500 -528.94952 -528.94952 12426.074 4453.9858 4708.3605 28115.877 -528.94952 0 560600 -528.94954 -528.94954 -6286.5623 -1976.9455 -3666.1539 -13216.588 -528.94954 0 560700 -528.94954 -528.94954 -18343.361 -6072.9606 -9110.0928 -39847.031 -528.94954 0 560800 -528.94955 -528.94955 996.58629 -1233.854 1366.428 2857.1848 -528.94955 0 560816 -528.94955 -528.94955 -4068.4886 -1234.0122 -2659.8733 -8311.5803 -528.94955 0 Loop time of 2.53127 on 1 procs for 321 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.949524673 -528.949553835 -528.949553835 Force two-norm initial, final = 32.6612 7.03427 Force max component initial, final = 31.0885 6.58213 Final line search alpha, max atom move = 1.85456e-07 1.2207e-06 Iterations, force evaluations = 321 6534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0437 | 2.0437 | 2.0437 | 0.0 | 80.74 Neigh | 0.12329 | 0.12329 | 0.12329 | 0.0 | 4.87 Comm | 0.085258 | 0.085258 | 0.085258 | 0.0 | 3.37 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.00 Modify | 0.0033884 | 0.0033884 | 0.0033884 | 0.0 | 0.13 Other | | 0.2756 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 311 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 : 560816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560816 -525.43058 -525.43058 5746742.1 828292.38 3108115.2 13303819 -525.43058 0 560900 -525.59646 -525.59646 -538.04535 -513.30738 -724.98219 -375.84648 -525.59646 0 560987 -525.59646 -525.59646 -2462.8231 -1275.3131 -1368.2353 -4744.9209 -525.59646 0 Loop time of 1.30937 on 1 procs for 171 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 = -525.430576198 -525.596458286 -525.596458286 Force two-norm initial, final = 11392.9 4.17134 Force max component initial, final = 10535.6 3.75756 Final line search alpha, max atom move = 3.24843e-07 1.22062e-06 Iterations, force evaluations = 171 3247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0181 | 1.0181 | 1.0181 | 0.0 | 77.76 Neigh | 0.1024 | 0.1024 | 0.1024 | 0.0 | 7.82 Comm | 0.048397 | 0.048397 | 0.048397 | 0.0 | 3.70 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.0018365 | 0.0018365 | 0.0018365 | 0.0 | 0.14 Other | | 0.1386 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 239 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 : 560987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560987 -528.90959 -528.90959 -3123.0255 -1544.9839 -1651.783 -6172.3094 -528.90959 0 561000 -528.90961 -528.90961 -2096.847 -2381.5253 146.59606 -4055.6119 -528.90961 0 561012 -528.90962 -528.90962 -6724.8569 -6779.2642 727.21881 -14122.525 -528.90962 0 Loop time of 0.150432 on 1 procs for 25 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -528.909592729 -528.909615484 -528.909615484 Force two-norm initial, final = 5.2944 12.563 Force max component initial, final = 4.88798 11.1838 Final line search alpha, max atom move = 5.49615e-08 6.14681e-07 Iterations, force evaluations = 25 501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12177 | 0.12177 | 0.12177 | 0.0 | 80.94 Neigh | 0.0081151 | 0.0081151 | 0.0081151 | 0.0 | 5.39 Comm | 0.0054123 | 0.0054123 | 0.0054123 | 0.0 | 3.60 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.15 Other | | 0.0149 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 24 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561012 -521.23003 -521.23003 -12270794 -2081835.1 -6312041.5 -28418506 -521.23003 0 561100 -529.87844 -529.87844 -2935.6664 -444.16274 -3177.8536 -5184.9829 -529.87844 0 561200 -529.87845 -529.87845 -1.5055412 -1190.6511 -304.61712 1490.7516 -529.87845 0 561300 -529.87912 -529.87912 -6301.4442 -2222.3348 -2964.5514 -13717.446 -529.87912 0 561400 -529.87912 -529.87912 -1557.4376 -597.31454 -889.72622 -3185.2719 -529.87912 0 561445 -529.87913 -529.87913 -21310.238 -6379.4164 -10095.45 -47455.847 -529.87913 0 Loop time of 2.73676 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 = -521.230032138 -529.879125835 -529.879125835 Force two-norm initial, final = 24294.8 40.3998 Force max component initial, final = 22505 37.5701 Final line search alpha, max atom move = 6.49827e-08 2.44141e-06 Iterations, force evaluations = 433 8064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.154 | 2.154 | 2.154 | 0.0 | 78.71 Neigh | 0.20918 | 0.20918 | 0.20918 | 0.0 | 7.64 Comm | 0.099227 | 0.099227 | 0.099227 | 0.0 | 3.63 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Modify | 0.0036068 | 0.0036068 | 0.0036068 | 0.0 | 0.13 Other | | 0.2707 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 589 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 : 561445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561445 -528.39229 -528.39229 19051618 3737739.1 9790996.3 43626117 -528.39229 0 561500 -530.59538 -530.59538 -438307.59 -799828.66 447685.67 -962779.78 -530.59538 0 561600 -531.407 -531.407 355178.6 146887.65 117471.47 801176.68 -531.407 0 561700 -531.40754 -531.40754 -75999.036 -18420.622 -41456.688 -168119.8 -531.40754 0 561800 -531.40761 -531.40761 -7603.9729 -6246.0741 -763.18611 -15802.659 -531.40761 0 561900 -531.40768 -531.40768 -7317.6766 -3352.8725 -3113.5479 -15486.609 -531.40768 0 561937 -531.40768 -531.40768 -7194.0654 -4257.4406 -2138.5687 -15186.187 -531.40768 0 Loop time of 3.13016 on 1 procs for 492 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -528.392291395 -531.407684785 -531.407684785 Force two-norm initial, final = 36553.2 12.8949 Force max component initial, final = 34535.5 12.0221 Final line search alpha, max atom move = 9.83078e-08 1.18186e-06 Iterations, force evaluations = 492 8888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4869 | 2.4869 | 2.4869 | 0.0 | 79.45 Neigh | 0.21073 | 0.21073 | 0.21073 | 0.0 | 6.73 Comm | 0.11223 | 0.11223 | 0.11223 | 0.0 | 3.59 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.0043006 | 0.0043006 | 0.0043006 | 0.0 | 0.14 Other | | 0.3159 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 573 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 : 561937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561937 -528.73803 -528.73803 -8791.2551 -4324.7488 -2903.9756 -19145.041 -528.73803 0 561998 -528.73804 -528.73804 -1348.1268 -1331.0174 3.9935564 -2717.3565 -528.73804 0 Loop time of 0.436578 on 1 procs for 61 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.738034587 -528.738035122 -528.738035122 Force two-norm initial, final = 15.852 2.65245 Force max component initial, final = 15.1544 2.15094 Final line search alpha, max atom move = 2.83756e-07 6.10343e-07 Iterations, force evaluations = 61 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34329 | 0.34329 | 0.34329 | 0.0 | 78.63 Neigh | 0.031241 | 0.031241 | 0.031241 | 0.0 | 7.16 Comm | 0.015993 | 0.015993 | 0.015993 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.14 Other | | 0.04546 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 86 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 : 561998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561998 -524.16348 -524.16348 -8711999 -20388160 -262910.01 -5484926.7 -524.16348 0 562000 -524.96615 -524.96615 17450580 7758620.3 3834398.5 40758721 -524.96615 0 562084 -525.47146 -525.47146 -16274.027 1459.5365 -7867.2751 -42414.342 -525.47146 0 Loop time of 0.486718 on 1 procs for 86 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -524.163482155 -525.471463944 -525.471463944 Force two-norm initial, final = 16941.4 34.9222 Force max component initial, final = 16138.4 33.5655 Final line search alpha, max atom move = 3.16339e-09 1.06181e-07 Iterations, force evaluations = 86 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39426 | 0.39426 | 0.39426 | 0.0 | 81.00 Neigh | 0.025325 | 0.025325 | 0.025325 | 0.0 | 5.20 Comm | 0.017204 | 0.017204 | 0.017204 | 0.0 | 3.53 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.14 Other | | 0.04923 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14615 ave 14615 max 14615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14615 Ave neighs/atom = 125.991 Neighbor list builds = 73 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562084 -528.72648 -528.72648 -20279.642 -7555.0334 -8224.0739 -45059.818 -528.72648 0 562090 -528.72648 -528.72648 -19328.284 -7176.5091 -7849.2311 -42959.113 -528.72648 0 Loop time of 0.038208 on 1 procs for 6 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.7264801 -528.726480132 -528.726480132 Force two-norm initial, final = 37.4241 35.6888 Force max component initial, final = 35.6604 33.9979 Final line search alpha, max atom move = 7.18105e-08 2.44141e-06 Iterations, force evaluations = 6 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02895 | 0.02895 | 0.02895 | 0.0 | 75.77 Neigh | 0.004153 | 0.004153 | 0.004153 | 0.0 | 10.87 Comm | 0.0014277 | 0.0014277 | 0.0014277 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.12 Other | | 0.003631 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 12 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 : 562090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562090 -528.75105 -528.75105 -19336.991 -7048.4963 -7826.0527 -43136.425 -528.75105 0 562100 -528.75105 -528.75105 -16475.834 -3129.4361 -9318.09 -36979.975 -528.75105 0 562200 -528.75106 -528.75106 -59.072093 -796.91605 1255.6583 -635.95857 -528.75106 0 562300 -528.75108 -528.75108 -3888.2329 -2620.8757 84.486634 -9128.3096 -528.75108 0 562400 -528.75109 -528.75109 -1640.9605 800.39518 -1590.5801 -4132.6966 -528.75109 0 562500 -528.75113 -528.75113 -7125.5414 -2411.1796 -2749.569 -16215.876 -528.75113 0 562582 -528.75113 -528.75113 2283.7573 -1942.6456 4260.4704 4533.4472 -528.75113 0 Loop time of 3.29171 on 1 procs for 492 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.75105326 -528.751132657 -528.75113266 Force two-norm initial, final = 35.8031 5.78327 Force max component initial, final = 34.1382 3.58785 Final line search alpha, max atom move = 6.81948e-07 2.44672e-06 Iterations, force evaluations = 492 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6161 | 2.6161 | 2.6161 | 0.0 | 79.47 Neigh | 0.22994 | 0.22994 | 0.22994 | 0.0 | 6.99 Comm | 0.11772 | 0.11772 | 0.11772 | 0.0 | 3.58 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.00 Modify | 0.0043154 | 0.0043154 | 0.0043154 | 0.0 | 0.13 Other | | 0.3236 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 661 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 : 562582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562582 -528.79772 -528.79772 2157.0317 -1993.3381 4313.7726 4150.6608 -528.79772 0 562600 -528.79773 -528.79773 -6335.5934 686.04478 -5121.8165 -14571.008 -528.79773 0 562700 -528.79776 -528.79776 -12449.895 16881.123 -26549.515 -27681.292 -528.79776 0 562800 -528.79778 -528.79778 4367.9511 8613.3578 -4610.8579 9101.3534 -528.79778 0 562900 -528.7978 -528.7978 -3795.8419 -708.67887 -1821.5676 -8857.2791 -528.7978 0 563000 -528.7978 -528.7978 647.68444 313.46814 757.56879 872.01639 -528.7978 0 563086 -528.79781 -528.79781 -444.71648 -1418.9272 1611.7092 -1526.9315 -528.79781 0 Loop time of 3.34247 on 1 procs for 504 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.79772118 -528.79781069 -528.797810691 Force two-norm initial, final = 5.63558 2.4853 Force max component initial, final = 3.41395 1.27552 Final line search alpha, max atom move = 3.81102e-07 4.86101e-07 Iterations, force evaluations = 504 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.651 | 2.651 | 2.651 | 0.0 | 79.31 Neigh | 0.23428 | 0.23428 | 0.23428 | 0.0 | 7.01 Comm | 0.11974 | 0.11974 | 0.11974 | 0.0 | 3.58 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.0049045 | 0.0049045 | 0.0049045 | 0.0 | 0.15 Other | | 0.3325 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 671 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 : 563086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563086 -528.8682 -528.8682 -616.3332 -1472.8134 1676.7513 -2052.9376 -528.8682 0 563100 -528.86821 -528.86821 -9545.3952 6857.5723 -13879.38 -21614.378 -528.86821 0 563200 -528.86823 -528.86823 -334.78092 -890.11776 1281.6647 -1395.8897 -528.86823 0 563300 -528.86825 -528.86825 1197.3281 2633.8328 -1059.6458 2017.7973 -528.86825 0 563400 -528.86927 -528.86927 -10506.351 -7691.8555 -788.53253 -23038.666 -528.86927 0 563500 -528.86927 -528.86927 -1376.0876 -712.23613 -530.64377 -2885.383 -528.86927 0 563509 -528.86927 -528.86927 -2361.5457 -2035.4562 12.156881 -5061.3377 -528.86927 0 Loop time of 2.74552 on 1 procs for 423 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -528.868204041 -528.869271689 -528.869271689 Force two-norm initial, final = 2.76179 4.47857 Force max component initial, final = 1.62472 4.00678 Final line search alpha, max atom move = 6.97167e-06 2.7934e-05 Iterations, force evaluations = 423 8339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1859 | 2.1859 | 2.1859 | 0.0 | 79.62 Neigh | 0.17792 | 0.17792 | 0.17792 | 0.0 | 6.48 Comm | 0.10006 | 0.10006 | 0.10006 | 0.0 | 3.64 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.0035222 | 0.0035222 | 0.0035222 | 0.0 | 0.13 Other | | 0.2781 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 496 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 : 563509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563509 -528.95933 -528.95933 -2520.7209 -1927.6359 44.32292 -5678.8496 -528.95933 0 563600 -528.95933 -528.95933 -1195.1788 -1530.3078 697.9261 -2753.1546 -528.95933 0 563700 -528.95934 -528.95934 586.18789 259.39777 312.56764 1186.5983 -528.95934 0 563800 -528.95935 -528.95935 -78.570743 -933.95477 985.37737 -287.13483 -528.95935 0 563876 -528.95935 -528.95935 -4892.8505 -1888.5859 -1879.5493 -10910.416 -528.95935 0 Loop time of 2.43832 on 1 procs for 367 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.959331865 -528.959345902 -528.959345902 Force two-norm initial, final = 4.90664 8.94398 Force max component initial, final = 4.49487 8.63571 Final line search alpha, max atom move = 1.41355e-07 1.2207e-06 Iterations, force evaluations = 367 7389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9214 | 1.9214 | 1.9214 | 0.0 | 78.80 Neigh | 0.18853 | 0.18853 | 0.18853 | 0.0 | 7.73 Comm | 0.087654 | 0.087654 | 0.087654 | 0.0 | 3.59 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.0031519 | 0.0031519 | 0.0031519 | 0.0 | 0.13 Other | | 0.2375 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 544 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 : 563876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563876 -529.06089 -529.06089 -5077.777 -1665.4837 -1921.8432 -11646.004 -529.06089 0 563900 -529.0609 -529.0609 -2588.9703 -1572.0278 -33.969879 -6160.9133 -529.0609 0 564000 -529.06091 -529.06091 -4009.3634 -235.94732 -2517.8821 -9274.2609 -529.06091 0 564074 -529.06092 -529.06092 -3223.2714 -1270.7923 -862.49233 -7536.5297 -529.06092 0 Loop time of 1.41237 on 1 procs for 198 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.060894294 -529.060916623 -529.060916623 Force two-norm initial, final = 9.50013 6.29834 Force max component initial, final = 9.21792 5.96525 Final line search alpha, max atom move = 2.04633e-07 1.22069e-06 Iterations, force evaluations = 198 3956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1039 | 1.1039 | 1.1039 | 0.0 | 78.16 Neigh | 0.1124 | 0.1124 | 0.1124 | 0.0 | 7.96 Comm | 0.051694 | 0.051694 | 0.051694 | 0.0 | 3.66 Output | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.00 Modify | 0.0019169 | 0.0019169 | 0.0019169 | 0.0 | 0.14 Other | | 0.1424 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 306 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 : 564074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564074 -527.00173 -527.00173 -21019023 -13781373 -636217.59 -48639479 -527.00173 0 564100 -530.20333 -530.20333 -1071117.3 -193516.41 -606058.42 -2413777.1 -530.20333 0 564200 -530.21277 -530.21277 -3410.2802 -3685.443 1424.7583 -7970.1559 -530.21277 0 564300 -530.21278 -530.21278 -869.67896 -280.45189 -105.51219 -2223.0728 -530.21278 0 564400 -530.21278 -530.21278 857.06195 -1384.7979 2424.895 1531.0887 -530.21278 0 564500 -530.21279 -530.21279 -1130.3853 -1410.712 857.38763 -2837.8317 -530.21279 0 564597 -530.2128 -530.2128 10125.417 6147.5328 2021.5248 22207.194 -530.2128 0 Loop time of 3.30905 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 = max force evaluations Energy initial, next-to-last, final = -527.001734029 -530.212801519 -530.212801536 Force two-norm initial, final = 42020.2 18.8903 Force max component initial, final = 38498.6 17.5782 Final line search alpha, max atom move = 2.36642e-07 4.15974e-06 Iterations, force evaluations = 523 10022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6069 | 2.6069 | 2.6069 | 0.0 | 78.78 Neigh | 0.25689 | 0.25689 | 0.25689 | 0.0 | 7.76 Comm | 0.11908 | 0.11908 | 0.11908 | 0.0 | 3.60 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.0043461 | 0.0043461 | 0.0043461 | 0.0 | 0.13 Other | | 0.3218 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 734 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 : 564597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564597 -529.26394 -529.26394 7280.0936 4690.6535 2000.7229 15148.905 -529.26394 0 564600 -529.26394 -529.26394 -2292.9418 760.83244 -1652.0912 -5987.5667 -529.26394 0 564700 -529.26427 -529.26427 33373.828 -2094.9129 29897.608 72318.788 -529.26427 0 564800 -529.26431 -529.26431 2858.9585 -1540.3068 4580.0594 5537.123 -529.26431 0 564900 -529.26451 -529.26451 -3453.611 -18583.364 16434.337 -8211.806 -529.26451 0 565000 -529.26455 -529.26455 -8525.001 -11290.486 5209.3802 -19493.897 -529.26455 0 565100 -529.26456 -529.26456 -2906.2709 -1041.3728 -529.26966 -7148.1704 -529.26456 0 565117 -529.26456 -529.26456 -2897.93 -1038.0936 -525.94136 -7129.7552 -529.26456 0 Loop time of 3.11221 on 1 procs for 520 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.263943912 -529.264564874 -529.264564874 Force two-norm initial, final = 13.4321 6.62497 Force max component initial, final = 11.9906 5.64384 Final line search alpha, max atom move = 2.16288e-07 1.2207e-06 Iterations, force evaluations = 520 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4805 | 2.4805 | 2.4805 | 0.0 | 79.70 Neigh | 0.21709 | 0.21709 | 0.21709 | 0.0 | 6.98 Comm | 0.1105 | 0.1105 | 0.1105 | 0.0 | 3.55 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.0039709 | 0.0039709 | 0.0039709 | 0.0 | 0.13 Other | | 0.3001 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 656 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 : 565117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565117 -529.35426 -529.35426 -3337.0446 -1112.0073 -661.18114 -8237.9454 -529.35426 0 565200 -529.35426 -529.35426 -2274.5089 -5693.8961 4716.9952 -5846.6258 -529.35426 0 565300 -529.3544 -529.3544 -11233.075 -12094.21 3996.7887 -25601.805 -529.3544 0 565400 -529.35494 -529.35494 -114.28876 -944.99788 1446.6135 -844.48185 -529.35494 0 565500 -529.35497 -529.35497 5847.8482 2453.4727 2780.3656 12309.706 -529.35497 0 565600 -529.35498 -529.35498 -16458.247 -4042.3471 -8453.012 -36879.383 -529.35498 0 565602 -529.35498 -529.35498 -16458.243 -4042.345 -8453.0103 -36879.373 -529.35498 0 Loop time of 2.86265 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 = -529.354258807 -529.354984662 -529.354984662 Force two-norm initial, final = 7.44666 30.3786 Force max component initial, final = 6.52071 29.194 Final line search alpha, max atom move = 8.3627e-08 2.44141e-06 Iterations, force evaluations = 485 9474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3187 | 2.3187 | 2.3187 | 0.0 | 81.00 Neigh | 0.16967 | 0.16967 | 0.16967 | 0.0 | 5.93 Comm | 0.099081 | 0.099081 | 0.099081 | 0.0 | 3.46 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.0035827 | 0.0035827 | 0.0035827 | 0.0 | 0.13 Other | | 0.2715 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 517 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 : 565602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565602 -524.30146 -524.30146 -19856832 -13399410 -608368.32 -45562717 -524.30146 0 565700 -531.75105 -531.75105 -706236.97 -699562.58 180113.33 -1599261.7 -531.75105 0 565800 -531.75434 -531.75434 -5837.351 -5715.3122 1340.1711 -13136.912 -531.75434 0 565900 -531.75438 -531.75438 -3066.9698 -1913.7665 -806.97214 -6480.1706 -531.75438 0 566000 -531.75438 -531.75438 1067.7952 -302.70213 836.13597 2669.9518 -531.75438 0 566100 -531.7544 -531.7544 -2201.6914 -2991.0627 965.11974 -4579.1311 -531.7544 0 566128 -531.7544 -531.7544 -5723.0352 -2818.8352 -1428.5088 -12921.762 -531.7544 0 Loop time of 3.05359 on 1 procs for 526 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.301455691 -531.754402941 -531.754403036 Force two-norm initial, final = 39727.6 11.1159 Force max component initial, final = 36065.8 10.2292 Final line search alpha, max atom move = 8.03461e-07 8.21875e-06 Iterations, force evaluations = 526 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4491 | 2.4491 | 2.4491 | 0.0 | 80.21 Neigh | 0.20339 | 0.20339 | 0.20339 | 0.0 | 6.66 Comm | 0.10914 | 0.10914 | 0.10914 | 0.0 | 3.57 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.0038548 | 0.0038548 | 0.0038548 | 0.0 | 0.13 Other | | 0.288 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 623 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 : 566128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566128 -529.4955 -529.4955 -3563.1294 -1108.2128 -1067.2011 -8513.9743 -529.4955 0 566200 -529.4955 -529.4955 -13173.513 -5344.7425 -4508.4266 -29667.369 -529.4955 0 566300 -529.49551 -529.49551 -3985.1439 -1303.1765 -1248.2906 -9403.9646 -529.49551 0 566400 -529.49552 -529.49552 -981.13704 -3257.6654 3033.1225 -2718.8682 -529.49552 0 566500 -529.49568 -529.49568 -4174.157 -775.47287 -1930.2332 -9816.7649 -529.49568 0 566600 -529.49569 -529.49569 -4839.5131 -1773.2432 -1487.161 -11258.135 -529.49569 0 566611 -529.49569 -529.49569 -3926.8883 -1409.8284 -1127.4146 -9243.4219 -529.49569 0 Loop time of 2.906 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 = -529.495497016 -529.495692964 -529.495692964 Force two-norm initial, final = 7.39584 7.752 Force max component initial, final = 6.73927 7.31675 Final line search alpha, max atom move = 1.66837e-07 1.2207e-06 Iterations, force evaluations = 483 9432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2922 | 2.2922 | 2.2922 | 0.0 | 78.88 Neigh | 0.23622 | 0.23622 | 0.23622 | 0.0 | 8.13 Comm | 0.10337 | 0.10337 | 0.10337 | 0.0 | 3.56 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.0036323 | 0.0036323 | 0.0036323 | 0.0 | 0.12 Other | | 0.2705 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 721 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 : 566611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566611 -529.53839 -529.53839 -4273.7744 -1559.5281 -1130.2263 -10131.569 -529.53839 0 566700 -529.5384 -529.5384 5288.1304 2702.5621 2192.3791 10969.45 -529.5384 0 566800 -529.53843 -529.53843 -14097.728 -6816.719 -3659.6146 -31816.851 -529.53843 0 566900 -529.53849 -529.53849 -14962.813 2385.0676 -13741.712 -33531.796 -529.53849 0 567000 -529.53854 -529.53854 -4075.8555 -586.76653 -1900.4836 -9740.3165 -529.53854 0 567100 -529.5388 -529.5388 24218.405 8782.0633 11014.947 52858.204 -529.5388 0 567115 -529.5388 -529.5388 -2970.6872 -1425.5892 -299.10908 -7187.3632 -529.5388 0 Loop time of 3.06493 on 1 procs for 504 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.538390569 -529.538795652 -529.538795652 Force two-norm initial, final = 8.46986 6.34722 Force max component initial, final = 8.01969 5.68933 Final line search alpha, max atom move = 2.14315e-07 1.21931e-06 Iterations, force evaluations = 504 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4189 | 2.4189 | 2.4189 | 0.0 | 78.92 Neigh | 0.24268 | 0.24268 | 0.24268 | 0.0 | 7.92 Comm | 0.11007 | 0.11007 | 0.11007 | 0.0 | 3.59 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.00 Modify | 0.0038724 | 0.0038724 | 0.0038724 | 0.0 | 0.13 Other | | 0.2893 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 739 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567115 -529.55998 -529.55998 -3210.5946 -1573.2462 -244.33935 -7814.1982 -529.55998 0 567200 -529.55999 -529.55999 -2659.1812 -410.31401 -969.81685 -6597.4127 -529.55999 0 567300 -529.56002 -529.56002 -11400.088 -115.59046 -8260.0608 -25824.612 -529.56002 0 567400 -529.56002 -529.56002 -3292.0583 -784.01769 -1107.5724 -7984.5849 -529.56002 0 567500 -529.56013 -529.56013 -16242.786 -3177.6708 -8938.7384 -36611.949 -529.56013 0 567600 -529.56014 -529.56014 -12693.058 -1053.7562 -8256.3676 -28769.049 -529.56014 0 567634 -529.56014 -529.56014 -4968.4833 -5013.0487 1720.952 -11613.353 -529.56014 0 Loop time of 3.13072 on 1 procs for 519 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.559983474 -529.560144101 -529.560144101 Force two-norm initial, final = 6.84103 11.37 Force max component initial, final = 6.18538 9.19271 Final line search alpha, max atom move = 1.31163e-07 1.20575e-06 Iterations, force evaluations = 519 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4511 | 2.4511 | 2.4511 | 0.0 | 78.29 Neigh | 0.27205 | 0.27205 | 0.27205 | 0.0 | 8.69 Comm | 0.11263 | 0.11263 | 0.11263 | 0.0 | 3.60 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.0038202 | 0.0038202 | 0.0038202 | 0.0 | 0.12 Other | | 0.291 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 836 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 : 567634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567634 -529.55894 -529.55894 -5114.0834 -5192.8191 1794.4152 -11943.846 -529.55894 0 567700 -529.55895 -529.55895 1593.9886 1210.2883 800.2175 2771.4599 -529.55895 0 567790 -529.55895 -529.55895 -2583.5389 -436.63491 -892.49439 -6421.4874 -529.55895 0 Loop time of 0.932966 on 1 procs for 156 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.558940547 -529.558953028 -529.558953028 Force two-norm initial, final = 11.6441 5.78981 Force max component initial, final = 9.45424 5.08298 Final line search alpha, max atom move = 2.40127e-07 1.22056e-06 Iterations, force evaluations = 156 3020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72667 | 0.72667 | 0.72667 | 0.0 | 77.89 Neigh | 0.08603 | 0.08603 | 0.08603 | 0.0 | 9.22 Comm | 0.033671 | 0.033671 | 0.033671 | 0.0 | 3.61 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 0.12 Other | | 0.08546 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 268 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 : 567790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567790 -529.53637 -529.53637 -2531.038 -515.97523 -695.55143 -6381.5873 -529.53637 0 567800 -529.53639 -529.53639 -3449.2133 -8312.2724 6387.0726 -8422.4401 -529.53639 0 567900 -529.53641 -529.53641 -3454.8586 -789.64578 -1157.9358 -8416.9941 -529.53641 0 568000 -529.53666 -529.53666 -3214.3554 -7739.2467 5844.0994 -7747.9188 -529.53666 0 568100 -529.53669 -529.53669 3886.8402 -4351.5787 8040.8398 7971.2594 -529.53669 0 568200 -529.5367 -529.5367 -4480.5582 -10751.876 7995.3332 -10685.132 -529.5367 0 568299 -529.53679 -529.53679 9613.0785 7860.0374 456.04615 20523.152 -529.53679 0 Loop time of 3.07421 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 = max force evaluations Energy initial, next-to-last, final = -529.536365677 -529.53679107 -529.536791466 Force two-norm initial, final = 5.73164 18.6423 Force max component initial, final = 5.05139 16.2457 Final line search alpha, max atom move = 3.17862e-07 5.16389e-06 Iterations, force evaluations = 509 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4469 | 2.4469 | 2.4469 | 0.0 | 79.59 Neigh | 0.22536 | 0.22536 | 0.22536 | 0.0 | 7.33 Comm | 0.10892 | 0.10892 | 0.10892 | 0.0 | 3.54 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.0039527 | 0.0039527 | 0.0039527 | 0.0 | 0.13 Other | | 0.289 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 700 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 : 568299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568299 -529.49697 -529.49697 12020.874 7939.2968 5834.7926 22288.532 -529.49697 0 568300 -529.49697 -529.49697 -6484.5395 507.52406 -1397.5663 -18563.576 -529.49697 0 568400 -529.49702 -529.49702 -12266.713 -8283.555 2437.013 -30953.598 -529.49702 0 568500 -529.49703 -529.49703 -10596.143 1462.6453 -6234.7879 -27016.286 -529.49703 0 568600 -529.49703 -529.49703 -3662.9357 -1912.3345 2587.741 -11664.214 -529.49703 0 568700 -529.49707 -529.49707 -763.5395 1105.8398 1482.9679 -4879.4262 -529.49707 0 568800 -529.71663 -529.71663 -292208.77 -160558.32 -129439.07 -586628.91 -529.71663 0 568839 -529.71753 -529.71753 93188.379 84479.387 -22969.254 218055 -529.71753 0 Loop time of 3.41501 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 = max force evaluations Energy initial, next-to-last, final = -529.496973347 -529.717521357 -529.717527814 Force two-norm initial, final = 20.3795 195.172 Force max component initial, final = 17.6427 173.094 Final line search alpha, max atom move = 6.89343e-08 1.19321e-05 Iterations, force evaluations = 540 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7263 | 2.7263 | 2.7263 | 0.0 | 79.83 Neigh | 0.22356 | 0.22356 | 0.22356 | 0.0 | 6.55 Comm | 0.12039 | 0.12039 | 0.12039 | 0.0 | 3.53 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.00 Modify | 0.0044508 | 0.0044508 | 0.0044508 | 0.0 | 0.13 Other | | 0.3402 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 631 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568839 -529.44561 -529.44561 96128.27 84653.828 -16509.816 220240.8 -529.44561 0 568900 -529.44568 -529.44568 -7006.3768 -7067.3032 -6330.2853 -7621.5418 -529.44568 0 569000 -529.44576 -529.44576 -5603.0854 -5905.5228 -6328.1958 -4575.5377 -529.44576 0 569100 -529.44615 -529.44615 4779.6371 -19014.811 15331.747 18021.976 -529.44615 0 569200 -529.44801 -529.44801 116251.7 62956.33 21671.486 264127.29 -529.44801 0 569223 -529.45087 -529.45087 -21557.817 -8990.6597 -12318.973 -43363.819 -529.45087 0 Loop time of 1.97843 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 = -529.445607903 -529.450872907 -529.450872907 Force two-norm initial, final = 193.005 36.9842 Force max component initial, final = 174.676 34.3518 Final line search alpha, max atom move = 7.10706e-08 2.44141e-06 Iterations, force evaluations = 384 6728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6132 | 1.6132 | 1.6132 | 0.0 | 81.54 Neigh | 0.10396 | 0.10396 | 0.10396 | 0.0 | 5.25 Comm | 0.068817 | 0.068817 | 0.068817 | 0.0 | 3.48 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.0025504 | 0.0025504 | 0.0025504 | 0.0 | 0.13 Other | | 0.1898 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 320 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 : 569223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569223 -529.39319 -529.39319 -21281.062 -9002.772 -12211.147 -42629.266 -529.39319 0 569300 -529.39332 -529.39332 -16067.22 -4149.2735 -12842.322 -31210.066 -529.39332 0 569400 -529.39335 -529.39335 1830.5742 -5220.8681 2479.1465 8233.4442 -529.39335 0 569500 -529.39338 -529.39338 -4437.7173 -3204.9101 -4517.4919 -5590.7499 -529.39338 0 569600 -529.39339 -529.39339 -11951.43 -3425.1343 -10270.278 -22158.877 -529.39339 0 569700 -529.39356 -529.39356 -29569.057 -10200.147 -17339.189 -61167.836 -529.39356 0 569767 -529.39357 -529.39357 -5542.4972 -3856.7867 -4583.9219 -8186.7832 -529.39357 0 Loop time of 3.15461 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 = max force evaluations Energy initial, next-to-last, final = -529.393194196 -529.393571588 -529.393571588 Force two-norm initial, final = 36.4175 8.3979 Force max component initial, final = 33.7748 6.48569 Final line search alpha, max atom move = 1.87998e-07 1.2193e-06 Iterations, force evaluations = 544 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5003 | 2.5003 | 2.5003 | 0.0 | 79.26 Neigh | 0.23735 | 0.23735 | 0.23735 | 0.0 | 7.52 Comm | 0.11273 | 0.11273 | 0.11273 | 0.0 | 3.57 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.00 Modify | 0.0039523 | 0.0039523 | 0.0039523 | 0.0 | 0.13 Other | | 0.3002 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 706 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569767 -523.4133 -523.4133 -19793719 -3698865.5 -10209049 -45473242 -523.4133 0 569800 -530.38284 -530.38284 66220.15 51250.874 16283.481 131126.09 -530.38284 0 569900 -530.38426 -530.38426 -2110.9225 -4202.8567 -2307.2954 177.3846 -530.38426 0 570000 -530.38472 -530.38472 -19951.062 -26943.679 6639.549 -39549.057 -530.38472 0 570100 -530.38475 -530.38475 -7836.7417 -4821.2052 -5634.6074 -13054.413 -530.38475 0 570200 -530.38498 -530.38498 2967.9017 -1868.4202 107.54576 10664.58 -530.38498 0 570300 -530.38508 -530.38508 -53158.781 -24607.915 -21022.725 -113845.7 -530.38508 0 570326 -530.38533 -530.38533 -174677.46 -33346.846 -105401.66 -385283.88 -530.38533 0 Loop time of 3.14638 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 = max force evaluations Energy initial, next-to-last, final = -523.413304879 -530.385326793 -530.385332087 Force two-norm initial, final = 38945.1 322.273 Force max component initial, final = 36024.9 305.143 Final line search alpha, max atom move = 5.52161e-08 1.68488e-05 Iterations, force evaluations = 559 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.586 | 2.586 | 2.586 | 0.0 | 82.19 Neigh | 0.13184 | 0.13184 | 0.13184 | 0.0 | 4.19 Comm | 0.10843 | 0.10843 | 0.10843 | 0.0 | 3.45 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.0042028 | 0.0042028 | 0.0042028 | 0.0 | 0.13 Other | | 0.3158 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 369 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 : 570326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570326 -529.28394 -529.28394 -141171.44 -27067.491 -88117.606 -308329.23 -529.28394 0 570400 -529.28399 -529.28399 -1605.0162 -2033.9849 -2737.0199 -44.043762 -529.28399 0 570500 -529.28402 -529.28402 -17270.495 -2586.9941 -14517.302 -34707.19 -529.28402 0 570600 -529.28405 -529.28405 -2302.5139 5253.192 -10524.314 -1636.4194 -529.28405 0 570700 -529.28416 -529.28416 -5631.6028 -6516.9937 -1290.1886 -9087.6263 -529.28416 0 570800 -529.2842 -529.2842 1495.2591 682.76498 -2896.1152 6699.1276 -529.2842 0 570859 -529.28421 -529.28421 -14531.787 343.53974 -15056.344 -28882.556 -529.28421 0 Loop time of 3.09308 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 = max force evaluations Energy initial, next-to-last, final = -529.28394009 -529.284205636 -529.284205636 Force two-norm initial, final = 260.012 27.7367 Force max component initial, final = 244.188 22.8726 Final line search alpha, max atom move = 1.06722e-07 2.441e-06 Iterations, force evaluations = 533 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.509 | 2.509 | 2.509 | 0.0 | 81.12 Neigh | 0.16756 | 0.16756 | 0.16756 | 0.0 | 5.42 Comm | 0.10826 | 0.10826 | 0.10826 | 0.0 | 3.50 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.00 Modify | 0.0040329 | 0.0040329 | 0.0040329 | 0.0 | 0.13 Other | | 0.3042 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3455 ave 3455 max 3455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 490 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 : 570859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570859 -529.23709 -529.23709 -14175.842 460.97462 -14971.239 -28017.261 -529.23709 0 570900 -529.23724 -529.23724 -24430.327 -17967.607 -4555.7009 -50767.674 -529.23724 0 571000 -529.23727 -529.23727 -3918.705 -10488.117 4242.5249 -5510.5223 -529.23727 0 571100 -529.23872 -529.23872 14512.433 4657.2873 5653.7996 33226.211 -529.23872 0 571200 -529.23874 -529.23874 -3271.0356 -2834.7147 -906.88572 -6071.5063 -529.23874 0 571300 -529.23877 -529.23877 -3543.0478 -3942.0287 -10.653598 -6676.461 -529.23877 0 571396 -529.23877 -529.23877 -5573.9448 -3055.8382 -2606.3365 -11059.66 -529.23877 0 Loop time of 3.48173 on 1 procs for 537 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.237086428 -529.238773074 -529.238773074 Force two-norm initial, final = 27.1381 9.4596 Force max component initial, final = 22.1874 8.75246 Final line search alpha, max atom move = 1.39468e-07 1.22069e-06 Iterations, force evaluations = 537 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7982 | 2.7982 | 2.7982 | 0.0 | 80.37 Neigh | 0.20538 | 0.20538 | 0.20538 | 0.0 | 5.90 Comm | 0.12255 | 0.12255 | 0.12255 | 0.0 | 3.52 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.0046091 | 0.0046091 | 0.0046091 | 0.0 | 0.13 Other | | 0.3509 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3471 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 541 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 : 571396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571396 -529.2033 -529.2033 -5231.6678 -2880.9435 -2524.4477 -10289.612 -529.2033 0 571400 -529.2033 -529.2033 24773.554 8460.3295 9819.9944 56040.339 -529.2033 0 571500 -529.2033 -529.2033 2153.1999 -50.478148 492.27316 6017.8048 -529.2033 0 571588 -529.20347 -529.20347 -5508.1117 -2772.8406 -2722.818 -11028.676 -529.20347 0 Loop time of 1.40436 on 1 procs for 192 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.203295402 -529.203468455 -529.203468455 Force two-norm initial, final = 8.82945 9.50011 Force max component initial, final = 8.14354 8.72794 Final line search alpha, max atom move = 1.39861e-07 1.2207e-06 Iterations, force evaluations = 192 3710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1342 | 1.1342 | 1.1342 | 0.0 | 80.76 Neigh | 0.072195 | 0.072195 | 0.072195 | 0.0 | 5.14 Comm | 0.048872 | 0.048872 | 0.048872 | 0.0 | 3.48 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.0019472 | 0.0019472 | 0.0019472 | 0.0 | 0.14 Other | | 0.1471 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 181 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 : 571588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571588 -529.17963 -529.17963 -5319.2323 -2807.7152 -2667.8048 -10482.177 -529.17963 0 571600 -529.17963 -529.17963 -582.74271 -6057.6279 4468.1405 -158.7407 -529.17963 0 571700 -529.1807 -529.1807 -42046.16 -54696.142 22922.028 -94364.365 -529.1807 0 571800 -529.18079 -529.18079 -299.99196 -2940.3995 3147.8661 -1107.4424 -529.18079 0 571900 -529.1808 -529.1808 -3671.5361 -523.45355 -1968.3927 -8522.762 -529.1808 0 572000 -529.18093 -529.18093 -64605.829 -3336.6375 -47628.914 -142851.93 -529.18093 0 572094 -529.18094 -529.18094 -820.57276 -1758.1955 1488.6343 -2192.1571 -529.18094 0 Loop time of 3.70017 on 1 procs for 506 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.179630862 -529.18094418 -529.180944181 Force two-norm initial, final = 9.09109 3.02683 Force max component initial, final = 8.29545 1.73399 Final line search alpha, max atom move = 2.54613e-07 4.41496e-07 Iterations, force evaluations = 506 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.928 | 2.928 | 2.928 | 0.0 | 79.13 Neigh | 0.22178 | 0.22178 | 0.22178 | 0.0 | 5.99 Comm | 0.17411 | 0.17411 | 0.17411 | 0.0 | 4.71 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.0047319 | 0.0047319 | 0.0047319 | 0.0 | 0.13 Other | | 0.3715 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 586 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 : 572094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572094 -529.16696 -529.16696 -711.14487 -1822.2413 1516.1072 -1827.3006 -529.16696 0 572100 -529.16696 -529.16696 -2172.6635 -752.88678 -722.24128 -5042.8623 -529.16696 0 572200 -529.16697 -529.16697 -3918.0046 -768.47145 -2098.7174 -8886.8249 -529.16697 0 572300 -529.16698 -529.16698 457.22614 3772.8048 -3207.6723 806.54587 -529.16698 0 572400 -529.167 -529.167 -7315.1774 -6193.4809 648.08418 -16400.136 -529.167 0 572500 -529.16702 -529.16702 -553.70886 -214.66342 -3.4862715 -1442.9769 -529.16702 0 572594 -529.16702 -529.16702 -4825.1234 -1766.6777 -1824.8824 -10883.81 -529.16702 0 Loop time of 3.86531 on 1 procs for 500 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.166955794 -529.167016345 -529.167016345 Force two-norm initial, final = 2.89019 8.92944 Force max component initial, final = 1.44536 8.60894 Final line search alpha, max atom move = 1.41795e-07 1.2207e-06 Iterations, force evaluations = 500 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0817 | 3.0817 | 3.0817 | 0.0 | 79.73 Neigh | 0.25369 | 0.25369 | 0.25369 | 0.0 | 6.56 Comm | 0.13525 | 0.13525 | 0.13525 | 0.0 | 3.50 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.00 Modify | 0.0049322 | 0.0049322 | 0.0049322 | 0.0 | 0.13 Other | | 0.3896 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 635 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 : 572594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572594 -529.1638 -529.1638 -4741.7626 -1746.3315 -1821.9646 -10656.992 -529.1638 0 572600 -529.1638 -529.1638 -4955.217 -1924.0903 -1813.0469 -11128.514 -529.1638 0 572623 -529.1638 -529.1638 -4164.4113 -996.54557 -2116.9266 -9379.7618 -529.1638 0 Loop time of 0.219712 on 1 procs for 29 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.163803667 -529.163804201 -529.163804201 Force two-norm initial, final = 8.75276 7.72439 Force max component initial, final = 8.42948 7.41921 Final line search alpha, max atom move = 1.64533e-07 1.2207e-06 Iterations, force evaluations = 29 565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16673 | 0.16673 | 0.16673 | 0.0 | 75.88 Neigh | 0.022333 | 0.022333 | 0.022333 | 0.0 | 10.16 Comm | 0.0083098 | 0.0083098 | 0.0083098 | 0.0 | 3.78 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.13 Other | | 0.02204 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 56 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 : 572623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572623 -526.82382 -526.82382 15522682 4810843.7 5952368.9 35804834 -526.82382 0 572700 -530.12264 -530.12264 -142340.61 -53381.649 -54633.069 -319007.11 -530.12264 0 572800 -530.12298 -530.12298 -59878.25 -22705.661 -23681.739 -133247.35 -530.12298 0 572900 -530.123 -530.123 -384.15537 595.50382 -912.5657 -835.40423 -530.123 0 572916 -530.123 -530.123 -1058.0546 -908.49947 57.204465 -2322.8688 -530.123 0 Loop time of 1.82102 on 1 procs for 293 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.823820294 -530.122998609 -530.122998609 Force two-norm initial, final = 30422.3 2.43794 Force max component initial, final = 28320.9 1.83723 Final line search alpha, max atom move = 3.322e-07 6.10329e-07 Iterations, force evaluations = 293 5304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4196 | 1.4196 | 1.4196 | 0.0 | 77.96 Neigh | 0.15296 | 0.15296 | 0.15296 | 0.0 | 8.40 Comm | 0.066679 | 0.066679 | 0.066679 | 0.0 | 3.66 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.0023911 | 0.0023911 | 0.0023911 | 0.0 | 0.13 Other | | 0.1793 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 423 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 : 572916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572916 -529.19065 -529.19065 -3376.2999 -1420.1226 -796.23693 -7912.5403 -529.19065 0 573000 -529.19069 -529.19069 2609.5262 -1396.924 3908.5891 5316.9137 -529.19069 0 573093 -529.19069 -529.19069 -4836.7285 -2016.5486 -1379.8096 -11113.827 -529.19069 0 Loop time of 1.09786 on 1 procs for 177 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.190649926 -529.190694687 -529.190694687 Force two-norm initial, final = 6.49484 9.09026 Force max component initial, final = 6.25864 8.79085 Final line search alpha, max atom move = 1.38861e-07 1.2207e-06 Iterations, force evaluations = 177 3460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86245 | 0.86245 | 0.86245 | 0.0 | 78.56 Neigh | 0.088187 | 0.088187 | 0.088187 | 0.0 | 8.03 Comm | 0.040145 | 0.040145 | 0.040145 | 0.0 | 3.66 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.0014429 | 0.0014429 | 0.0014429 | 0.0 | 0.13 Other | | 0.1056 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 260 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 : 573093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573093 -529.22293 -529.22293 -4950.3906 -2096.4276 -1436.5663 -11318.178 -529.22293 0 573100 -529.22293 -529.22293 -302.55185 -235.55929 385.44917 -1057.5454 -529.22293 0 573200 -529.22293 -529.22293 -4899.995 -1750.7122 -1738.496 -11210.777 -529.22293 0 573300 -529.22293 -529.22293 -4740.7418 -1687.1238 -1676.0853 -10859.016 -529.22293 0 573400 -529.22293 -529.22293 -4740.6698 -1687.0844 -1676.2245 -10858.7 -529.22293 0 573413 -529.22293 -529.22293 -4740.6667 -1687.087 -1676.2363 -10858.677 -529.22293 0 Loop time of 2.17396 on 1 procs for 320 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.222930702 -529.222932104 -529.222932104 Force two-norm initial, final = 9.27594 8.90518 Force max component initial, final = 8.95245 8.58899 Final line search alpha, max atom move = 1.42124e-07 1.2207e-06 Iterations, force evaluations = 320 6335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6657 | 1.6657 | 1.6657 | 0.0 | 76.62 Neigh | 0.21464 | 0.21464 | 0.21464 | 0.0 | 9.87 Comm | 0.081256 | 0.081256 | 0.081256 | 0.0 | 3.74 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.0028279 | 0.0028279 | 0.0028279 | 0.0 | 0.13 Other | | 0.2095 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 609 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573413 -529.2692 -529.2692 -4880.6175 -1733.7285 -1731.6297 -11176.494 -529.2692 0 573500 -529.2692 -529.2692 -4590.4943 -5269.5458 2056.613 -10558.55 -529.2692 0 573600 -529.26922 -529.26922 -4432.5956 -1343.5641 -1773.165 -10181.058 -529.26922 0 573700 -529.26927 -529.26927 572.88349 189.61904 647.90664 881.12481 -529.26927 0 573800 -529.26928 -529.26928 -1701.8444 1177.4066 -2158.4104 -4124.5294 -529.26928 0 573861 -529.26947 -529.26947 -3273.4813 -2355.6259 77.443256 -7542.2614 -529.26947 0 Loop time of 2.78867 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 = linesearch alpha is zero Energy initial, next-to-last, final = -529.269198935 -529.269468934 -529.269468934 Force two-norm initial, final = 9.17764 6.59835 Force max component initial, final = 8.84038 5.96594 Final line search alpha, max atom move = 1.51038e-08 9.01083e-08 Iterations, force evaluations = 448 8961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2208 | 2.2208 | 2.2208 | 0.0 | 79.64 Neigh | 0.18458 | 0.18458 | 0.18458 | 0.0 | 6.62 Comm | 0.10203 | 0.10203 | 0.10203 | 0.0 | 3.66 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.00 Modify | 0.003701 | 0.003701 | 0.003701 | 0.0 | 0.13 Other | | 0.2774 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 541 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 : 573861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573861 -529.32542 -529.32542 -3380.0334 -2232.2685 38.461342 -7946.2932 -529.32542 0 573884 -529.32542 -529.32542 -3300.1214 -336.60395 -1790.0883 -7773.6719 -529.32542 0 Loop time of 0.151499 on 1 procs for 23 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.325415923 -529.325416398 -529.325416398 Force two-norm initial, final = 6.89047 6.48318 Force max component initial, final = 6.28538 6.14884 Final line search alpha, max atom move = 1.98525e-07 1.2207e-06 Iterations, force evaluations = 23 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11569 | 0.11569 | 0.11569 | 0.0 | 76.36 Neigh | 0.014792 | 0.014792 | 0.014792 | 0.0 | 9.76 Comm | 0.0057497 | 0.0057497 | 0.0057497 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.13 Other | | 0.01507 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 41 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 : 573884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573884 -529.38562 -529.38562 -3471.0513 -236.89351 -1840.974 -8335.2864 -529.38562 0 573900 -529.38562 -529.38562 -2406.8378 177.37224 -1411.9113 -5985.9744 -529.38562 0 574000 -529.3857 -529.3857 -4027.8269 -938.3349 -1635.9349 -9509.2108 -529.3857 0 574100 -529.38571 -529.38571 -3542.6935 -668.08705 -1553.7023 -8406.291 -529.38571 0 574200 -529.38572 -529.38572 2858.7927 1645.1468 1253.1952 5678.0362 -529.38572 0 574300 -529.38575 -529.38575 -1537.8913 608.77441 -1199.5133 -4022.9349 -529.38575 0 574399 -529.38578 -529.38578 3500.7421 1002.5132 2391.081 7108.632 -529.38578 0 Loop time of 3.30066 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 = max force evaluations Energy initial, next-to-last, final = -529.385620892 -529.385778313 -529.385778376 Force two-norm initial, final = 6.94462 6.63911 Force max component initial, final = 6.59307 5.62293 Final line search alpha, max atom move = 2.59577e-07 1.45958e-06 Iterations, force evaluations = 515 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6066 | 2.6066 | 2.6066 | 0.0 | 78.97 Neigh | 0.23677 | 0.23677 | 0.23677 | 0.0 | 7.17 Comm | 0.12113 | 0.12113 | 0.12113 | 0.0 | 3.67 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.0045407 | 0.0045407 | 0.0045407 | 0.0 | 0.14 Other | | 0.3315 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 685 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 : 574399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574399 -529.82123 -529.82123 -10049517 -6272445.8 -740708.54 -23135397 -529.82123 0 574400 -529.89932 -529.89932 -3587186.8 -3477415.2 1498159.6 -8782304.8 -529.89932 0 574500 -530.4984 -530.4984 -51474.582 -18397.255 -22929.009 -113097.48 -530.4984 0 574600 -530.49846 -530.49846 -28197.757 -27558.417 5994.2252 -63029.078 -530.49846 0 574696 -530.4985 -530.4985 -19290.323 -19102.149 871.85386 -39640.675 -530.4985 0 Loop time of 1.94026 on 1 procs for 297 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.821226987 -530.498503767 -530.498503767 Force two-norm initial, final = 19931 43.2293 Force max component initial, final = 18299.9 31.3561 Final line search alpha, max atom move = 7.78607e-08 2.44141e-06 Iterations, force evaluations = 297 5588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5116 | 1.5116 | 1.5116 | 0.0 | 77.91 Neigh | 0.15853 | 0.15853 | 0.15853 | 0.0 | 8.17 Comm | 0.071616 | 0.071616 | 0.071616 | 0.0 | 3.69 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.0025635 | 0.0025635 | 0.0025635 | 0.0 | 0.13 Other | | 0.1959 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 443 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 : 574696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574696 -529.5039 -529.5039 -53179.659 -39993.654 -1657.0872 -117888.24 -529.5039 0 574700 -529.5039 -529.5039 -9507.9525 -21942.371 14902.517 -21484.003 -529.5039 0 574800 -529.50393 -529.50393 -4420.6396 -407.57891 -2355.1699 -10499.17 -529.50393 0 574900 -529.50395 -529.50395 -344.88957 -3790.517 4282.1789 -1526.3305 -529.50395 0 574925 -529.50396 -529.50396 -3780.722 -1026.5945 -1299.4572 -9016.1142 -529.50396 0 Loop time of 1.50226 on 1 procs for 229 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.503900466 -529.503955546 -529.503955546 Force two-norm initial, final = 100.431 9.8881 Force max component initial, final = 93.2485 7.1317 Final line search alpha, max atom move = 1.71166e-07 1.2207e-06 Iterations, force evaluations = 229 4484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1842 | 1.1842 | 1.1842 | 0.0 | 78.83 Neigh | 0.10568 | 0.10568 | 0.10568 | 0.0 | 7.03 Comm | 0.055552 | 0.055552 | 0.055552 | 0.0 | 3.70 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Modify | 0.0019872 | 0.0019872 | 0.0019872 | 0.0 | 0.13 Other | | 0.1547 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 298 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 : 574925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574925 -527.79123 -527.79123 5576391.1 492976.77 12736527 3499669.2 -527.79123 0 575000 -530.42206 -530.42206 -21407.312 5735.7792 -11048.678 -58909.037 -530.42206 0 575100 -530.42212 -530.42212 -3009.2412 -228.8848 -1696.1732 -7102.6655 -530.42212 0 575200 -530.42213 -530.42213 -19366.944 -6838.1049 -9526.6571 -41736.07 -530.42213 0 575300 -530.42213 -530.42213 -4447.0812 -1308.062 -2150.4181 -9882.7636 -530.42213 0 575400 -532.17652 -532.17652 -53178.338 -5159.5964 -52234.266 -102141.15 -532.17652 0 575473 -532.17653 -532.17653 -3191.2256 -1868.8003 1287.328 -8992.2046 -532.17653 0 Loop time of 3.2144 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 = max force evaluations Energy initial, next-to-last, final = -527.79123167 -532.176528458 -532.176528458 Force two-norm initial, final = 11471.8 7.62346 Force max component initial, final = 10074.5 7.11888 Final line search alpha, max atom move = 1.71474e-07 1.2207e-06 Iterations, force evaluations = 548 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5459 | 2.5459 | 2.5459 | 0.0 | 79.20 Neigh | 0.21973 | 0.21973 | 0.21973 | 0.0 | 6.84 Comm | 0.11814 | 0.11814 | 0.11814 | 0.0 | 3.68 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.00 Modify | 0.0042443 | 0.0042443 | 0.0042443 | 0.0 | 0.13 Other | | 0.3263 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 645 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 : 575473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575473 -529.5791 -529.5791 -6164.4125 -1974.2578 -4596.3957 -11922.584 -529.5791 0 575500 -529.57911 -529.57911 -16917.613 -10880.625 -4141.2046 -35731.009 -529.57911 0 575600 -529.57914 -529.57914 -13866.182 -6745.4383 -5826.4515 -29026.657 -529.57914 0 575700 -529.57916 -529.57916 16304.182 7023.8009 4304.6747 37584.07 -529.57916 0 575800 -529.57917 -529.57917 -859.55566 -3919.4991 1655.1428 -314.31067 -529.57917 0 575869 -529.5792 -529.5792 -5478.4661 -2972.1728 -2953.8972 -10509.328 -529.5792 0 Loop time of 2.35847 on 1 procs for 396 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.579104387 -529.579201118 -529.579201118 Force two-norm initial, final = 10.4927 9.19815 Force max component initial, final = 9.43507 8.31649 Final line search alpha, max atom move = 1.46781e-07 1.2207e-06 Iterations, force evaluations = 396 7563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8909 | 1.8909 | 1.8909 | 0.0 | 80.17 Neigh | 0.13759 | 0.13759 | 0.13759 | 0.0 | 5.83 Comm | 0.085804 | 0.085804 | 0.085804 | 0.0 | 3.64 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.0031531 | 0.0031531 | 0.0031531 | 0.0 | 0.13 Other | | 0.241 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 414 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 : 575869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575869 -529.58295 -529.58295 -5581.886 -2952.3704 -3057.3914 -10735.896 -529.58295 0 575900 -529.58295 -529.58295 -5086.1495 -2525.9197 -3091.2574 -9641.2714 -529.58295 0 576000 -529.58323 -529.58323 33905.321 2753.8913 22778.425 76183.646 -529.58323 0 576100 -529.58326 -529.58326 -14135.757 -6359.3894 -6202.8526 -29845.03 -529.58326 0 576200 -529.58327 -529.58327 -20463.241 -11565.101 -5978.1517 -43846.472 -529.58327 0 576300 -529.58333 -529.58333 -6223.5491 -8362.4209 2118.6999 -12426.926 -529.58333 0 576394 -529.58453 -529.58453 -18079.132 -5621.2573 -9470.9098 -39145.23 -529.58453 0 Loop time of 3.38352 on 1 procs for 525 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.58295083 -529.584527676 -529.584527676 Force two-norm initial, final = 9.37957 33.498 Force max component initial, final = 8.49579 30.9674 Final line search alpha, max atom move = 7.88379e-08 2.44141e-06 Iterations, force evaluations = 525 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7253 | 2.7253 | 2.7253 | 0.0 | 80.55 Neigh | 0.18688 | 0.18688 | 0.18688 | 0.0 | 5.52 Comm | 0.11551 | 0.11551 | 0.11551 | 0.0 | 3.41 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.0044205 | 0.0044205 | 0.0044205 | 0.0 | 0.13 Other | | 0.3513 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 494 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 : 576394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576394 -529.56554 -529.56554 -18125.577 -5627.9434 -9526.1342 -39222.654 -529.56554 0 576400 -529.56554 -529.56554 -18065.178 -5603.9505 -9502.2377 -39089.345 -529.56554 0 576435 -529.56554 -529.56554 -4189.969 -1257.1082 -2675.9673 -8636.8314 -529.56554 0 Loop time of 0.224491 on 1 procs for 41 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.565539181 -529.565544039 -529.565544039 Force two-norm initial, final = 33.562 7.60802 Force max component initial, final = 31.0285 6.83249 Final line search alpha, max atom move = 1.78662e-07 1.2207e-06 Iterations, force evaluations = 41 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17137 | 0.17137 | 0.17137 | 0.0 | 76.34 Neigh | 0.02322 | 0.02322 | 0.02322 | 0.0 | 10.34 Comm | 0.0084784 | 0.0084784 | 0.0084784 | 0.0 | 3.78 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.01 Modify | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.13 Other | | 0.02113 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 74 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 : 576435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576435 -529.52446 -529.52446 -4143.8398 -1270.1526 -2677.1075 -8484.2593 -529.52446 0 576500 -529.52446 -529.52446 -5022.0711 -2029.3963 -2574.6143 -10462.203 -529.52446 0 576600 -529.53646 -529.53646 50922.175 25496.171 21385.624 105884.73 -529.53646 0 576690 -529.53651 -529.53651 -14753.365 -4305.7434 -943.47817 -39010.872 -529.53651 0 Loop time of 1.35122 on 1 procs for 255 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.524458136 -529.53650574 -529.53650574 Force two-norm initial, final = 7.47492 31.57 Force max component initial, final = 6.71179 30.7949 Final line search alpha, max atom move = 7.92795e-08 2.44141e-06 Iterations, force evaluations = 255 4607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0641 | 1.0641 | 1.0641 | 0.0 | 78.75 Neigh | 0.10528 | 0.10528 | 0.10528 | 0.0 | 7.79 Comm | 0.049587 | 0.049587 | 0.049587 | 0.0 | 3.67 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.0017896 | 0.0017896 | 0.0017896 | 0.0 | 0.13 Other | | 0.1304 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 343 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 : 576690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576690 -525.95065 -525.95065 3727908.8 1205923.1 1432633.4 8545169.9 -525.95065 0 576700 -526.06563 -526.06563 3108928.5 1262261.9 1231768.9 6832754.6 -526.06563 0 576800 -528.31506 -528.31506 352536.36 -24260.915 282199.91 799670.08 -528.31506 0 576900 -528.31592 -528.31592 -4865.863 -686.75126 2585.5185 -16496.356 -528.31592 0 576972 -528.31593 -528.31593 -3263.3159 -4474.3932 7257.6409 -12573.195 -528.31593 0 Loop time of 1.44127 on 1 procs for 282 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.950651769 -528.315931563 -528.315931563 Force two-norm initial, final = 7478.2 13.5642 Force max component initial, final = 6742.71 9.92131 Final line search alpha, max atom move = 1.23038e-07 1.2207e-06 Iterations, force evaluations = 282 4943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1374 | 1.1374 | 1.1374 | 0.0 | 78.92 Neigh | 0.1101 | 0.1101 | 0.1101 | 0.0 | 7.64 Comm | 0.052928 | 0.052928 | 0.052928 | 0.0 | 3.67 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.0018384 | 0.0018384 | 0.0018384 | 0.0 | 0.13 Other | | 0.1389 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 361 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 : 576972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576972 -529.39451 -529.39451 -11734.932 -7182.999 4089.5238 -32111.32 -529.39451 0 577000 -529.39452 -529.39452 -11831.297 2492.3275 -5659.9828 -32326.235 -529.39452 0 577100 -529.39453 -529.39453 4494.0959 6280.08 3502.7223 3699.4854 -529.39453 0 577200 -529.3954 -529.3954 -1689.5158 -1266.9078 5335.024 -9136.6637 -529.3954 0 577300 -529.39545 -529.39545 -1537.3584 8165.4993 -4163.0331 -8614.5413 -529.39545 0 577385 -529.39548 -529.39548 -2951.7818 -3441.8806 6455.5859 -11869.051 -529.39548 0 Loop time of 2.22881 on 1 procs for 413 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.394514847 -529.395478284 -529.395478284 Force two-norm initial, final = 26.725 11.7495 Force max component initial, final = 25.3425 9.36972 Final line search alpha, max atom move = 1.30282e-07 1.2207e-06 Iterations, force evaluations = 413 7552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7719 | 1.7719 | 1.7719 | 0.0 | 79.50 Neigh | 0.15404 | 0.15404 | 0.15404 | 0.0 | 6.91 Comm | 0.081278 | 0.081278 | 0.081278 | 0.0 | 3.65 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.0029764 | 0.0029764 | 0.0029764 | 0.0 | 0.13 Other | | 0.2186 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 496 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 : 577385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577385 -529.30484 -529.30484 -2592.2194 -3400.3764 6594.8553 -10971.137 -529.30484 0 577400 -529.30484 -529.30484 -6441.7866 -4728.0035 4879.9597 -19477.316 -529.30484 0 577500 -529.30523 -529.30523 9670.0475 -5051.6436 17958.952 16102.834 -529.30523 0 577546 -529.30524 -529.30524 -1984.0672 191.95289 3129.4589 -9273.6133 -529.30524 0 Loop time of 0.885286 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 = -529.304838929 -529.30523985 -529.30523985 Force two-norm initial, final = 11.2068 8.24722 Force max component initial, final = 8.66041 7.32139 Final line search alpha, max atom move = 1.66731e-07 1.2207e-06 Iterations, force evaluations = 161 2957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70945 | 0.70945 | 0.70945 | 0.0 | 80.14 Neigh | 0.057597 | 0.057597 | 0.057597 | 0.0 | 6.51 Comm | 0.031594 | 0.031594 | 0.031594 | 0.0 | 3.57 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.13 Other | | 0.08548 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 181 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 : 577546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577546 -529.20641 -529.20641 -1656.8029 92.698638 3239.6183 -8302.7257 -529.20641 0 577600 -529.20642 -529.20642 1626.3522 4701.4904 1126.8433 -949.27725 -529.20642 0 577700 -529.20651 -529.20651 -568.50719 2282.5539 1705.656 -5693.7314 -529.20651 0 577800 -529.20657 -529.20657 -4023.305 -4305.5402 5535.2933 -13299.668 -529.20657 0 577900 -529.20665 -529.20665 2338.9755 -1153.5272 7315.8283 854.62536 -529.20665 0 578000 -529.20671 -529.20671 371.89428 6573.8516 -2107.0603 -3351.1085 -529.20671 0 578083 -529.20673 -529.20673 -15593.269 -1897.853 -6281.1992 -38600.756 -529.20673 0 Loop time of 2.90867 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.20641392 -529.206732987 -529.206733053 Force two-norm initial, final = 7.56882 31.3649 Force max component initial, final = 6.55471 30.4777 Final line search alpha, max atom move = 7.11799e-08 2.1694e-06 Iterations, force evaluations = 537 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3821 | 2.3821 | 2.3821 | 0.0 | 81.90 Neigh | 0.13644 | 0.13644 | 0.13644 | 0.0 | 4.69 Comm | 0.10123 | 0.10123 | 0.10123 | 0.0 | 3.48 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.0038767 | 0.0038767 | 0.0038767 | 0.0 | 0.13 Other | | 0.2849 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 428 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 : 578083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578083 -529.10216 -529.10216 -15327.56 -2125.8077 -6213.6516 -37643.219 -529.10216 0 578100 -529.10216 -529.10216 522.99114 -416.80467 4654.182 -2668.4039 -529.10216 0 578200 -529.10358 -529.10358 13605.864 2561.941 9018.0135 29237.639 -529.10358 0 578300 -529.10359 -529.10359 -650.29674 -60.387203 -4.4908997 -1886.0121 -529.10359 0 578400 -529.10359 -529.10359 -817.26498 -187.00674 -21.794765 -2242.9934 -529.10359 0 578500 -529.1036 -529.1036 -715.44057 -139.75638 -1.6962505 -2004.8691 -529.1036 0 578583 -529.1036 -529.1036 5565.2527 2565.9409 2268.1171 11861.7 -529.1036 0 Loop time of 3.00214 on 1 procs for 500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.102157066 -529.103604586 -529.103604609 Force two-norm initial, final = 30.6251 10.363 Force max component initial, final = 29.7209 9.37554 Final line search alpha, max atom move = 2.22949e-06 2.09027e-05 Iterations, force evaluations = 500 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3838 | 2.3838 | 2.3838 | 0.0 | 79.40 Neigh | 0.2286 | 0.2286 | 0.2286 | 0.0 | 7.61 Comm | 0.10647 | 0.10647 | 0.10647 | 0.0 | 3.55 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.00 Modify | 0.0038357 | 0.0038357 | 0.0038357 | 0.0 | 0.13 Other | | 0.2794 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 733 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578583 -528.99896 -528.99896 5812.5492 2380.3115 2286.9231 12770.413 -528.99896 0 578600 -528.99896 -528.99896 -5191.5621 -2098.0667 -1956.1084 -11520.511 -528.99896 0 578642 -528.99896 -528.99896 -5143.9386 -2030.071 -1987.2069 -11414.538 -528.99896 0 Loop time of 0.411515 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 = -528.99895604 -528.998956282 -528.998956282 Force two-norm initial, final = 10.9828 9.42529 Force max component initial, final = 10.0916 9.02018 Final line search alpha, max atom move = 1.3533e-07 1.2207e-06 Iterations, force evaluations = 59 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30562 | 0.30562 | 0.30562 | 0.0 | 74.27 Neigh | 0.053286 | 0.053286 | 0.053286 | 0.0 | 12.95 Comm | 0.015596 | 0.015596 | 0.015596 | 0.0 | 3.79 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.13 Other | | 0.03646 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 170 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 : 578642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578642 -528.90323 -528.90323 -4929.5286 -2117.1347 -2058.3093 -10613.142 -528.90323 0 578700 -528.90323 -528.90323 -1063.5578 -822.0176 -295.74232 -2072.9135 -528.90323 0 578800 -528.90324 -528.90324 -963.63834 -4060.0493 3037.3701 -1868.2359 -528.90324 0 578863 -528.90324 -528.90324 -1256.2045 -464.59147 -771.79549 -2532.2265 -528.90324 0 Loop time of 1.39362 on 1 procs for 221 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 = -528.903232655 -528.903243602 -528.903243602 Force two-norm initial, final = 8.84057 2.20675 Force max component initial, final = 8.38689 2.00104 Final line search alpha, max atom move = 3.04985e-07 6.10288e-07 Iterations, force evaluations = 221 4574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.082 | 1.082 | 1.082 | 0.0 | 77.64 Neigh | 0.12676 | 0.12676 | 0.12676 | 0.0 | 9.10 Comm | 0.05145 | 0.05145 | 0.05145 | 0.0 | 3.69 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.0017149 | 0.0017149 | 0.0017149 | 0.0 | 0.12 Other | | 0.1316 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 393 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 : 578863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578863 -528.97146 -528.97146 -1487.134 -521.35818 -728.59059 -3211.4531 -528.97146 0 578900 -528.97146 -528.97146 -851.85367 -60.69695 -685.33041 -1809.5336 -528.97146 0 578936 -528.97146 -528.97146 3430.0844 2714.1371 -58.16701 7634.283 -528.97146 0 Loop time of 0.452079 on 1 procs for 73 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 = -528.971461124 -528.971461461 -528.971461461 Force two-norm initial, final = 2.70939 6.61252 Force max component initial, final = 2.53779 6.03284 Final line search alpha, max atom move = 3.54345e-08 2.13771e-07 Iterations, force evaluations = 73 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3535 | 0.3535 | 0.3535 | 0.0 | 78.19 Neigh | 0.038657 | 0.038657 | 0.038657 | 0.0 | 8.55 Comm | 0.016565 | 0.016565 | 0.016565 | 0.0 | 3.66 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.13 Other | | 0.04276 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 122 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 : 578936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578936 -528.89977 -528.89977 3653.2165 2800.214 -159.13041 8318.5658 -528.89977 0 579000 -528.89977 -528.89977 -5324.3079 -2228.8042 -2247.5084 -11496.611 -528.89977 0 579100 -528.89977 -528.89977 -646.07921 -735.40204 -19.833206 -1183.0024 -528.89977 0 579200 -528.89978 -528.89978 -232.83991 77.07306 -519.37161 -256.22117 -528.89978 0 579300 -528.89978 -528.89978 536.37796 43.135291 133.25097 1432.7476 -528.89978 0 579400 -528.89978 -528.89978 5657.6583 939.49645 3303.1176 12730.361 -528.89978 0 579411 -528.89978 -528.89978 -256.62756 -809.83146 362.32388 -322.37511 -528.89978 0 Loop time of 3.233 on 1 procs for 475 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.899771022 -528.899777961 -528.899777961 Force two-norm initial, final = 7.12826 1.00433 Force max component initial, final = 6.57358 0.639951 Final line search alpha, max atom move = 4.15056e-07 2.65616e-07 Iterations, force evaluations = 475 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4724 | 2.4724 | 2.4724 | 0.0 | 76.47 Neigh | 0.33093 | 0.33093 | 0.33093 | 0.0 | 10.24 Comm | 0.12089 | 0.12089 | 0.12089 | 0.0 | 3.74 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.0040209 | 0.0040209 | 0.0040209 | 0.0 | 0.12 Other | | 0.3047 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 1013 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579411 -528.84984 -528.84984 20286.353 3450.8564 10257.63 47150.573 -528.84984 0 579500 -528.8521 -528.8521 -43158.041 -89580.223 55634.43 -95528.329 -528.8521 0 579600 -528.85454 -528.85454 8286.2419 -13953.648 21060.959 17751.415 -528.85454 0 579700 -528.85476 -528.85476 -3292.9292 -2007.145 -1512.0832 -6359.5593 -528.85476 0 579800 -528.85482 -528.85482 -1023.5009 -724.75064 -729.50502 -1616.2469 -528.85482 0 579900 -528.85485 -528.85485 3006.6433 1132.3704 876.07096 7011.4885 -528.85485 0 579921 -528.85485 -528.85485 6702.4753 2098.9179 2845.1913 15163.317 -528.85485 0 Loop time of 3.41868 on 1 procs for 510 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.849843547 -528.854851582 -528.854851582 Force two-norm initial, final = 40.1997 12.5096 Force max component initial, final = 37.2596 11.9818 Final line search alpha, max atom move = 4.94159e-08 5.92091e-07 Iterations, force evaluations = 510 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6998 | 2.6998 | 2.6998 | 0.0 | 78.97 Neigh | 0.2514 | 0.2514 | 0.2514 | 0.0 | 7.35 Comm | 0.12426 | 0.12426 | 0.12426 | 0.0 | 3.63 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.0044718 | 0.0044718 | 0.0044718 | 0.0 | 0.13 Other | | 0.3387 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 709 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 : 579921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579921 -513.5271 -513.5271 12610523 2929712.3 6157679 28744178 -513.5271 0 579986 -516.54595 -516.54595 2493.3344 -582.28973 -2999.278 11061.571 -516.54595 0 Loop time of 0.268091 on 1 procs for 65 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.527100398 -516.545945266 -516.545945266 Force two-norm initial, final = 25125.8 11.5728 Force max component initial, final = 22714.1 8.78196 Final line search alpha, max atom move = 2.78002e-07 2.4414e-06 Iterations, force evaluations = 65 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2186 | 0.2186 | 0.2186 | 0.0 | 81.54 Neigh | 0.011733 | 0.011733 | 0.011733 | 0.0 | 4.38 Comm | 0.0094776 | 0.0094776 | 0.0094776 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.15 Other | | 0.02789 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 33 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 : 579986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579986 -516.53528 -516.53528 2510.6689 -612.02588 -3038.0899 11182.122 -516.53528 0 580000 -516.54394 -516.54394 -55322.07 -29847.242 -7318.6324 -128800.34 -516.54394 0 580100 -522.44883 -522.44883 37830.883 1781.5736 -20789.425 132500.5 -522.44883 0 580128 -522.44883 -522.44883 37830.239 1781.1885 -20789.555 132499.08 -522.44883 0 Loop time of 0.847824 on 1 procs for 142 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 = -516.535276978 -522.448828248 -522.448828248 Force two-norm initial, final = 11.6817 136.527 Force max component initial, final = 8.91462 107.12 Final line search alpha, max atom move = 4.55827e-08 4.88281e-06 Iterations, force evaluations = 142 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63557 | 0.63557 | 0.63557 | 0.0 | 74.96 Neigh | 0.09617 | 0.09617 | 0.09617 | 0.0 | 11.34 Comm | 0.032066 | 0.032066 | 0.032066 | 0.0 | 3.78 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.13 Other | | 0.08286 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 257 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 : 580128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580128 -522.45747 -522.45747 37834.929 1862.5346 -20800.962 132443.22 -522.45747 0 580200 -522.45803 -522.45803 80034.952 28210.83 -12272.264 224166.29 -522.45803 0 580300 -522.46343 -522.46343 -30699.5 -37883.102 -34238.023 -19977.377 -522.46343 0 580400 -522.50642 -522.50642 -6682.8617 -21688.462 -26550.704 28190.58 -522.50642 0 580500 -522.50897 -522.50897 -32513.28 -37016.187 -31546.388 -28977.264 -522.50897 0 580600 -522.51041 -522.51041 -81610.382 -66293.147 -41331.466 -137206.53 -522.51041 0 580695 -522.5115 -522.5115 68463.65 23449.086 -11091.744 193033.61 -522.5115 0 Loop time of 3.61433 on 1 procs for 567 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.457466859 -522.511502795 -522.511502796 Force two-norm initial, final = 136.031 174.308 Force max component initial, final = 106.464 154.832 Final line search alpha, max atom move = 3.15351e-08 4.88264e-06 Iterations, force evaluations = 567 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7882 | 2.7882 | 2.7882 | 0.0 | 77.14 Neigh | 0.30684 | 0.30684 | 0.30684 | 0.0 | 8.49 Comm | 0.17105 | 0.17105 | 0.17105 | 0.0 | 4.73 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.0045025 | 0.0045025 | 0.0045025 | 0.0 | 0.12 Other | | 0.3436 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 863 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 : 580695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580695 -522.5397 -522.5397 68468.936 23633.332 -11071.52 192845 -522.5397 0 580700 -522.53978 -522.53978 53418.292 14638.29 -14094.16 159710.75 -522.53978 0 580800 -522.65194 -522.65194 8214.0688 -5854.2797 -12900.574 43397.06 -522.65194 0 580900 -522.65227 -522.65227 9843.7546 -4859.3419 -12534.156 46924.761 -522.65227 0 581000 -522.65276 -522.65276 42366.543 14514.648 -5962.8558 118547.84 -522.65276 0 581053 -522.65276 -522.65276 42094.792 14353.209 -6017.1198 117948.29 -522.65276 0 Loop time of 2.23879 on 1 procs for 358 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 = -522.539696729 -522.652759345 -522.652759345 Force two-norm initial, final = 174.236 145.194 Force max component initial, final = 154.737 94.0607 Final line search alpha, max atom move = 5.19113e-08 4.88281e-06 Iterations, force evaluations = 358 6745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7543 | 1.7543 | 1.7543 | 0.0 | 78.36 Neigh | 0.18459 | 0.18459 | 0.18459 | 0.0 | 8.25 Comm | 0.080619 | 0.080619 | 0.080619 | 0.0 | 3.60 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.00 Modify | 0.0027933 | 0.0027933 | 0.0027933 | 0.0 | 0.12 Other | | 0.2165 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 540 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 : 581053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581053 -522.70068 -522.70068 41988.635 14366.805 -5973.898 117573 -522.70068 0 581100 -522.70097 -522.70097 78658.154 36161.344 1369.8059 198443.31 -522.70097 0 581200 -522.74929 -522.74929 -16460.628 -14564.592 -8893.8315 -25923.46 -522.74929 0 581300 -522.75182 -522.75182 -5341.5344 -7408.9544 -5854.3639 -2761.285 -522.75182 0 581400 -522.75202 -522.75202 -1540.3202 -5116 -5053.1696 5548.209 -522.75202 0 581500 -522.75208 -522.75208 -1560.8513 -5109.6652 -5032.0168 5459.1281 -522.75208 0 581585 -522.75212 -522.75212 22984.351 9398.2661 -148.31653 59703.102 -522.75212 0 Loop time of 3.16879 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 = -522.700682052 -522.752115461 -522.752115461 Force two-norm initial, final = 145.058 49.1382 Force max component initial, final = 93.8568 47.3963 Final line search alpha, max atom move = 5.15104e-08 2.44141e-06 Iterations, force evaluations = 532 9815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4885 | 2.4885 | 2.4885 | 0.0 | 78.53 Neigh | 0.25531 | 0.25531 | 0.25531 | 0.0 | 8.06 Comm | 0.11449 | 0.11449 | 0.11449 | 0.0 | 3.61 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.00 Modify | 0.004071 | 0.004071 | 0.004071 | 0.0 | 0.13 Other | | 0.3064 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 752 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581585 -522.82215 -522.82215 22822.743 9367.6199 -88.578853 59189.188 -522.82215 0 581600 -522.82217 -522.82217 17644.518 6314.9907 -1110.2411 47728.805 -522.82217 0 581700 -522.8222 -522.8222 24093.196 10129.013 179.34329 61971.23 -522.8222 0 581800 -522.82224 -522.82224 12791.435 3463.4702 -2049.3385 36960.173 -522.82224 0 581900 -522.82232 -522.82232 23251.545 9661.6723 53.551858 60039.409 -522.82232 0 582000 -522.82257 -522.82257 -614.81195 -4370.8133 -4595.0748 7121.4522 -522.82257 0 582100 -522.82262 -522.82262 -26087.156 -19404.317 -9633.0502 -49224.102 -522.82262 0 582130 -522.82263 -522.82263 20706.436 8239.6865 -339.38926 54219.01 -522.82263 0 Loop time of 3.24571 on 1 procs for 545 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.822154942 -522.822627952 -522.822628532 Force two-norm initial, final = 48.7797 44.6308 Force max component initial, final = 47.0314 43.0779 Final line search alpha, max atom move = 1.64898e-07 7.10346e-06 Iterations, force evaluations = 545 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5387 | 2.5387 | 2.5387 | 0.0 | 78.22 Neigh | 0.26656 | 0.26656 | 0.26656 | 0.0 | 8.21 Comm | 0.11929 | 0.11929 | 0.11929 | 0.0 | 3.68 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.0041234 | 0.0041234 | 0.0041234 | 0.0 | 0.13 Other | | 0.3169 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 780 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 : 582130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582130 -522.91097 -522.91097 20570.172 8377.3928 -291.65395 53624.778 -522.91097 0 582200 -522.91244 -522.91244 102551.05 57221.123 16592.424 233839.61 -522.91244 0 582227 -522.91249 -522.91249 24324.187 11030.9 1067.4037 60874.259 -522.91249 0 Loop time of 0.557265 on 1 procs for 97 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.910969312 -522.912487789 -522.912487789 Force two-norm initial, final = 44.1934 50.2713 Force max component initial, final = 42.6064 48.3491 Final line search alpha, max atom move = 5.04954e-08 2.44141e-06 Iterations, force evaluations = 97 1755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43465 | 0.43465 | 0.43465 | 0.0 | 78.00 Neigh | 0.048167 | 0.048167 | 0.048167 | 0.0 | 8.64 Comm | 0.020205 | 0.020205 | 0.020205 | 0.0 | 3.63 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.13 Other | | 0.05351 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 144 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 : 582227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582227 -523.01109 -523.01109 24160.119 11275.625 1049.4985 60155.235 -523.01109 0 582300 -523.01118 -523.01118 -4937.614 -5879.3623 -4685.5486 -4247.9312 -523.01118 0 582400 -523.01125 -523.01125 10636.512 3340.3255 -1560.3456 30129.556 -523.01125 0 582467 -523.01132 -523.01132 19420.076 8547.7619 213.83542 49498.631 -523.01132 0 Loop time of 1.36858 on 1 procs for 240 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.01109427 -523.011317155 -523.011317155 Force two-norm initial, final = 49.7614 45.9305 Force max component initial, final = 47.7807 39.3139 Final line search alpha, max atom move = 6.21003e-08 2.44141e-06 Iterations, force evaluations = 240 4405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0742 | 1.0742 | 1.0742 | 0.0 | 78.49 Neigh | 0.1131 | 0.1131 | 0.1131 | 0.0 | 8.26 Comm | 0.049788 | 0.049788 | 0.049788 | 0.0 | 3.64 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.0017107 | 0.0017107 | 0.0017107 | 0.0 | 0.12 Other | | 0.1298 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 348 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 : 582467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582467 -523.10511 -523.10511 -69453.407 -49049.495 -3154.3463 -156156.38 -523.10511 0 582500 -523.11381 -523.11381 20117.563 6594.9361 6871.7895 46885.964 -523.11381 0 582600 -523.11451 -523.11451 -4976.495 -7606.4779 761.05432 -8084.0613 -523.11451 0 582700 -523.11551 -523.11551 45530.038 23040.417 8763.1821 104786.52 -523.11551 0 582800 -523.11564 -523.11564 22590.066 9620.2623 3912.905 54237.031 -523.11564 0 582814 -523.11565 -523.11565 21708.952 9112.4672 3708.4931 52305.896 -523.11565 0 Loop time of 2.37777 on 1 procs for 347 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.105109047 -523.115647688 -523.115647688 Force two-norm initial, final = 142.787 49.3647 Force max component initial, final = 124.027 41.5435 Final line search alpha, max atom move = 5.87675e-08 2.44141e-06 Iterations, force evaluations = 347 7195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8482 | 1.8482 | 1.8482 | 0.0 | 77.73 Neigh | 0.21163 | 0.21163 | 0.21163 | 0.0 | 8.90 Comm | 0.086865 | 0.086865 | 0.086865 | 0.0 | 3.65 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.0031841 | 0.0031841 | 0.0031841 | 0.0 | 0.13 Other | | 0.2278 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 620 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582814 -523.20786 -523.20786 30063.293 10648.609 -9547.2965 89088.568 -523.20786 0 582900 -523.20803 -523.20803 13116.39 1978.6231 -9759.484 47130.031 -523.20803 0 582992 -526.59443 -526.59443 391271.41 150115.36 177839.21 845859.66 -526.59443 0 Loop time of 1.0956 on 1 procs for 178 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.207856373 -526.594425219 -526.594425219 Force two-norm initial, final = 75.198 951.698 Force max component initial, final = 70.7565 667.132 Final line search alpha, max atom move = 1.46382e-08 9.76562e-06 Iterations, force evaluations = 178 3406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8382 | 0.8382 | 0.8382 | 0.0 | 76.51 Neigh | 0.11603 | 0.11603 | 0.11603 | 0.0 | 10.59 Comm | 0.038903 | 0.038903 | 0.038903 | 0.0 | 3.55 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.0013361 | 0.0013361 | 0.0013361 | 0.0 | 0.12 Other | | 0.1011 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 288 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 : 582992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582992 -526.67799 -526.67799 390847.5 150020.65 177685.66 844836.2 -526.67799 0 583000 -526.6827 -526.6827 474297.67 209986.72 175130.88 1037775.4 -526.6827 0 583100 -526.68324 -526.68324 -3394.4615 10446.083 -1030.5754 -19598.892 -526.68324 0 583200 -526.68349 -526.68349 4559.0284 9327.2068 6307.7483 -1957.8698 -526.68349 0 583300 -526.68365 -526.68365 133813.6 76745.852 40048.407 284646.53 -526.68365 0 583400 -526.68384 -526.68384 31862.933 42320.6 -5766.8574 59035.057 -526.68384 0 583483 -526.68394 -526.68394 4305.2099 9900.8152 5312.763 -2297.9485 -526.68394 0 Loop time of 2.95095 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.677992412 -526.683938317 -526.683938465 Force two-norm initial, final = 951.421 9.56356 Force max component initial, final = 666.959 7.81658 Final line search alpha, max atom move = 4.4233e-08 3.45751e-07 Iterations, force evaluations = 491 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.43 | 2.43 | 2.43 | 0.0 | 82.35 Neigh | 0.13167 | 0.13167 | 0.13167 | 0.0 | 4.46 Comm | 0.10092 | 0.10092 | 0.10092 | 0.0 | 3.42 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.00 Modify | 0.0037756 | 0.0037756 | 0.0037756 | 0.0 | 0.13 Other | | 0.2845 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 411 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 : 583483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583483 -526.7536 -526.7536 3912.011 9796.1421 5199.3492 -3259.4582 -526.7536 0 583500 -526.75365 -526.75365 30859.771 -10932.294 47584.083 55927.525 -526.75365 0 583509 -526.75365 -526.75365 29724.128 -11366.795 47126.448 53412.73 -526.75365 0 Loop time of 0.160798 on 1 procs for 26 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 = -526.753597135 -526.753650961 -526.753650961 Force two-norm initial, final = 9.66551 64.5567 Force max component initial, final = 7.73453 42.1724 Final line search alpha, max atom move = 5.7891e-08 2.4414e-06 Iterations, force evaluations = 26 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12911 | 0.12911 | 0.12911 | 0.0 | 80.29 Neigh | 0.010622 | 0.010622 | 0.010622 | 0.0 | 6.61 Comm | 0.005661 | 0.005661 | 0.005661 | 0.0 | 3.52 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.12 Other | | 0.0152 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 34 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583509 -526.80542 -526.80542 29370.478 -11476.719 47067.643 52520.51 -526.80542 0 583600 -526.80562 -526.80562 7627.2195 14425.554 3423.9393 5032.1658 -526.80562 0 583700 -526.80579 -526.80579 12602.627 4362.5917 17510.235 15935.053 -526.80579 0 583800 -526.80598 -526.80598 7192.6912 25079.017 -7911.4658 4410.5226 -526.80598 0 583900 -526.81432 -526.81432 34962.671 15996.372 18513.786 70377.853 -526.81432 0 584000 -528.75582 -528.75582 -100882.71 -63931.749 -42432.202 -196284.19 -528.75582 0 584013 -528.75585 -528.75585 -82831.773 -41521.457 -50730.859 -156243 -528.75585 0 Loop time of 3.00411 on 1 procs for 504 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.805419576 -528.755846339 -528.755848429 Force two-norm initial, final = 64.0885 137.736 Force max component initial, final = 41.4679 124.801 Final line search alpha, max atom move = 1.61186e-08 2.01162e-06 Iterations, force evaluations = 504 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4691 | 2.4691 | 2.4691 | 0.0 | 82.19 Neigh | 0.13236 | 0.13236 | 0.13236 | 0.0 | 4.41 Comm | 0.10342 | 0.10342 | 0.10342 | 0.0 | 3.44 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.0039773 | 0.0039773 | 0.0039773 | 0.0 | 0.13 Other | | 0.2952 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 408 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 : 584013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584013 -528.78859 -528.78859 -83129.284 -41651.567 -50737.688 -156998.6 -528.78859 0 584100 -528.7889 -528.7889 -11761.551 -30646.251 -4583.4025 -55.000072 -528.7889 0 584200 -528.79345 -528.79345 -139846.4 -2308.9684 -134514.52 -282715.71 -528.79345 0 584300 -528.79593 -528.79593 -208233.98 -203542.28 10217.141 -431376.79 -528.79593 0 584400 -528.84297 -528.84297 -220815.41 97439.654 -284060.97 -475824.9 -528.84297 0 584500 -528.84355 -528.84355 -3840.7076 -2324.075 -10504.855 1306.8073 -528.84355 0 584526 -528.84359 -528.84359 -76109.432 -20059.319 -50136.17 -158132.81 -528.84359 0 Loop time of 3.07531 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 = max force evaluations Energy initial, next-to-last, final = -528.788588351 -528.84358547 -528.843586076 Force two-norm initial, final = 138.006 135.962 Force max component initial, final = 124.943 125.157 Final line search alpha, max atom move = 2.00723e-08 2.51218e-06 Iterations, force evaluations = 513 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4959 | 2.4959 | 2.4959 | 0.0 | 81.16 Neigh | 0.16642 | 0.16642 | 0.16642 | 0.0 | 5.41 Comm | 0.10763 | 0.10763 | 0.10763 | 0.0 | 3.50 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.0041327 | 0.0041327 | 0.0041327 | 0.0 | 0.13 Other | | 0.3011 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 499 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 : 584526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584526 -528.85316 -528.85316 -76286.983 -20183.384 -50082.362 -158595.2 -528.85316 0 584600 -528.85322 -528.85322 -74260.443 -30820.275 -37620.517 -154340.54 -528.85322 0 584614 -528.85322 -528.85322 -19838.651 -22275.397 -2865.6151 -34374.94 -528.85322 0 Loop time of 0.543311 on 1 procs for 88 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.853157496 -528.853224328 -528.853224328 Force two-norm initial, final = 136.363 33.1558 Force max component initial, final = 125.632 27.23 Final line search alpha, max atom move = 4.48293e-08 1.2207e-06 Iterations, force evaluations = 88 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44232 | 0.44232 | 0.44232 | 0.0 | 81.41 Neigh | 0.029055 | 0.029055 | 0.029055 | 0.0 | 5.35 Comm | 0.01927 | 0.01927 | 0.01927 | 0.0 | 3.55 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.13 Other | | 0.05194 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 90 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 : 584614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584614 -528.16057 -528.16057 12638310 15282037 14819605 7813289 -528.16057 0 584665 -529.71142 -529.71142 -4202.3877 -1552.1438 -2112.5385 -8942.4807 -529.71142 0 Loop time of 0.278546 on 1 procs for 51 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.16057095 -529.711421218 -529.711421218 Force two-norm initial, final = 18402 7.68964 Force max component initial, final = 12105.7 7.08578 Final line search alpha, max atom move = 8.61375e-08 6.10351e-07 Iterations, force evaluations = 51 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23046 | 0.23046 | 0.23046 | 0.0 | 82.74 Neigh | 0.011448 | 0.011448 | 0.011448 | 0.0 | 4.11 Comm | 0.0094619 | 0.0094619 | 0.0094619 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.12 Other | | 0.02684 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 37 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 : 584665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584665 -528.80242 -528.80242 -10407.505 -9289.9821 -9355.8604 -12576.672 -528.80242 0 584700 -528.80255 -528.80255 -3591.814 -2217.7326 -11083.901 2526.1915 -528.80255 0 584800 -528.80263 -528.80263 -36778.005 -23965.105 -15406.353 -70962.558 -528.80263 0 584900 -528.80276 -528.80276 -49757.562 -34292.634 -15201.52 -99778.532 -528.80276 0 585000 -528.80992 -528.80992 -17822.052 -24426.252 4838.7241 -33878.629 -528.80992 0 585100 -528.81018 -528.81018 -5574.2969 -2643.1103 -7292.0344 -6787.7462 -528.81018 0 585140 -528.81019 -528.81019 -6069.943 -4256.1895 -6078.0917 -7875.5477 -528.81019 0 Loop time of 2.82449 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 = -528.802421143 -528.810187036 -528.810187036 Force two-norm initial, final = 14.5713 8.79459 Force max component initial, final = 9.96496 6.23015 Final line search alpha, max atom move = 9.79673e-08 6.10351e-07 Iterations, force evaluations = 475 9738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2994 | 2.2994 | 2.2994 | 0.0 | 81.41 Neigh | 0.15526 | 0.15526 | 0.15526 | 0.0 | 5.50 Comm | 0.098105 | 0.098105 | 0.098105 | 0.0 | 3.47 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.0036345 | 0.0036345 | 0.0036345 | 0.0 | 0.13 Other | | 0.268 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 497 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 : 585140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585140 -528.75687 -528.75687 -5841.8859 -4289.0037 -5871.2533 -7365.4007 -528.75687 0 585200 -528.75688 -528.75688 -6053.7483 -6854.9681 -3451.7766 -7854.5001 -528.75688 0 585300 -528.7569 -528.7569 -6246.332 -5133.7316 -5319.5697 -8285.6946 -528.7569 0 585400 -528.75715 -528.75715 -33677.894 -48474.614 17102.522 -69661.59 -528.75715 0 585500 -528.75757 -528.75757 -31020.546 -12911.775 -16574.682 -63575.179 -528.75757 0 585600 -528.7576 -528.7576 -19803.58 -7476.3761 -13138.87 -38795.495 -528.7576 0 585620 -528.75761 -528.75761 -1844.766 -4026.3027 -2332.2114 824.21601 -528.75761 0 Loop time of 3.00327 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.756868062 -528.757605569 -528.757605592 Force two-norm initial, final = 8.40017 4.38476 Force max component initial, final = 5.82794 3.18561 Final line search alpha, max atom move = 4.63454e-08 1.47638e-07 Iterations, force evaluations = 480 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4224 | 2.4224 | 2.4224 | 0.0 | 80.66 Neigh | 0.18659 | 0.18659 | 0.18659 | 0.0 | 6.21 Comm | 0.10521 | 0.10521 | 0.10521 | 0.0 | 3.50 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.0037513 | 0.0037513 | 0.0037513 | 0.0 | 0.12 Other | | 0.2853 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 586 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 : 585620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585620 -510.94814 -510.94814 28970352 6980770.7 14117440 65812846 -510.94814 0 585700 -526.70121 -526.70121 -400.38313 -1738.671 -3300.5534 3838.075 -526.70121 0 585800 -526.70124 -526.70124 6188.3125 -2238.9837 2503.6974 18300.224 -526.70124 0 585900 -526.70125 -526.70125 2909.4601 4391.4875 -6829.9175 11166.81 -526.70125 0 586000 -526.70127 -526.70127 6273.2595 1595.8345 -1296.6921 18520.636 -526.70127 0 586100 -526.70128 -526.70128 -8178.2578 -4355.6809 -6747.3615 -13431.731 -526.70128 0 586169 -526.70128 -526.70128 3386.4295 4091.1323 -6116.5678 12184.724 -526.70128 0 Loop time of 3.18584 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 = -510.948138502 -526.701281354 -526.701281354 Force two-norm initial, final = 54655 12.1287 Force max component initial, final = 52065.9 9.64879 Final line search alpha, max atom move = 1.26513e-07 1.2207e-06 Iterations, force evaluations = 549 9957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5697 | 2.5697 | 2.5697 | 0.0 | 80.66 Neigh | 0.18236 | 0.18236 | 0.18236 | 0.0 | 5.72 Comm | 0.11205 | 0.11205 | 0.11205 | 0.0 | 3.52 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.0041838 | 0.0041838 | 0.0041838 | 0.0 | 0.13 Other | | 0.3174 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 542 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 : 586169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586169 -506.95614 -506.95614 6843527.6 -1100415.4 30935851 -9304852.6 -506.95614 0 586200 -525.76545 -525.76545 -2368374.5 -660387.36 -993275.53 -5451460.6 -525.76545 0 586300 -525.99748 -525.99748 25128.784 13712.2 -876.13561 62550.288 -525.99748 0 586355 -525.99887 -525.99887 146129.05 68282.305 13504.506 356600.34 -525.99887 0 Loop time of 1.02621 on 1 procs for 186 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 = -506.956139617 -525.998869902 -525.998869902 Force two-norm initial, final = 26575.7 309.026 Force max component initial, final = 24525.5 282.914 Final line search alpha, max atom move = 1.7259e-08 4.88281e-06 Iterations, force evaluations = 186 3316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80924 | 0.80924 | 0.80924 | 0.0 | 78.86 Neigh | 0.082842 | 0.082842 | 0.082842 | 0.0 | 8.07 Comm | 0.036704 | 0.036704 | 0.036704 | 0.0 | 3.58 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.0013001 | 0.0013001 | 0.0013001 | 0.0 | 0.13 Other | | 0.0961 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 257 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 : 586355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586355 -526.58717 -526.58717 471862.9 73269.59 824383.8 517935.31 -526.58717 0 586400 -526.63718 -526.63718 178842.34 119720.44 143271.31 273535.27 -526.63718 0 586500 -527.77858 -527.77858 1712346 1306172.7 -682282.32 4513147.5 -527.77858 0 586600 -527.82224 -527.82224 147757.18 36395.988 165272.91 241602.65 -527.82224 0 586700 -527.82479 -527.82479 -2221.701 -13929.747 -17176.826 24441.47 -527.82479 0 586800 -527.82483 -527.82483 -280.73971 -4450.8155 3794.4052 -185.80884 -527.82483 0 586888 -527.82483 -527.82483 2136.5363 2272.4047 -2595.2564 6732.4607 -527.82483 0 Loop time of 2.9863 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 = max force evaluations Energy initial, next-to-last, final = -526.58717045 -527.824830461 -527.824830476 Force two-norm initial, final = 783.636 6.36558 Force max component initial, final = 653.938 5.34885 Final line search alpha, max atom move = 9.35727e-08 5.00507e-07 Iterations, force evaluations = 533 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3974 | 2.3974 | 2.3974 | 0.0 | 80.28 Neigh | 0.19858 | 0.19858 | 0.19858 | 0.0 | 6.65 Comm | 0.10491 | 0.10491 | 0.10491 | 0.0 | 3.51 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.0036957 | 0.0036957 | 0.0036957 | 0.0 | 0.12 Other | | 0.2816 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 624 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 : 586888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586888 -526.49112 -526.49112 -3726.6601 2271.6156 -17304.607 3853.0111 -526.49112 0 586900 -526.49112 -526.49112 -531.47394 -6874.5095 -5603.7543 10883.842 -526.49112 0 587000 -529.11832 -529.11832 23765.551 -13473.935 17212.145 67558.442 -529.11832 0 587047 -529.11834 -529.11834 10250.059 11510.82 3583.6881 15655.668 -529.11834 0 Loop time of 0.864387 on 1 procs for 159 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.491117925 -529.118338593 -529.118338593 Force two-norm initial, final = 14.3393 18.5983 Force max component initial, final = 13.7448 12.4224 Final line search alpha, max atom move = 9.82656e-08 1.2207e-06 Iterations, force evaluations = 159 2787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69062 | 0.69062 | 0.69062 | 0.0 | 79.90 Neigh | 0.059098 | 0.059098 | 0.059098 | 0.0 | 6.84 Comm | 0.030722 | 0.030722 | 0.030722 | 0.0 | 3.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.13 Other | | 0.08277 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 181 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 : 587047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587047 -526.44301 -526.44301 495.77908 -8758.0471 -163.64945 10409.034 -526.44301 0 587100 -526.44303 -526.44303 1474.0179 -18517.052 10616.388 12322.717 -526.44303 0 587200 -526.4448 -526.4448 24843.212 4397.7524 7008.6296 63123.255 -526.4448 0 587300 -526.44484 -526.44484 2303.0045 -3047.3844 -3320.0669 13276.465 -526.44484 0 587400 -526.44764 -526.44764 -5451.4136 -6135.5387 -4267.1499 -5951.5522 -526.44764 0 587419 -526.44765 -526.44765 4930.3711 -2909.1973 727.12658 16973.184 -526.44765 0 Loop time of 2.04286 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 = energy tolerance Energy initial, next-to-last, final = -526.443010914 -526.4476524 -526.4476524 Force two-norm initial, final = 11.14 14.2303 Force max component initial, final = 8.26065 13.4556 Final line search alpha, max atom move = 9.07202e-08 1.2207e-06 Iterations, force evaluations = 372 6645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6056 | 1.6056 | 1.6056 | 0.0 | 78.60 Neigh | 0.17141 | 0.17141 | 0.17141 | 0.0 | 8.39 Comm | 0.073179 | 0.073179 | 0.073179 | 0.0 | 3.58 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.0025585 | 0.0025585 | 0.0025585 | 0.0 | 0.13 Other | | 0.19 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 540 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 : 587419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587419 -526.40736 -526.40736 5230.3355 -2776.5315 772.13116 17695.407 -526.40736 0 587500 -526.40743 -526.40743 4979.6088 -1796.5655 -382.13105 17117.523 -526.40743 0 587600 -526.40745 -526.40745 5189.452 -426.20677 -1551.6779 17546.241 -526.40745 0 587700 -526.40754 -526.40754 -2247.8553 6318.8223 -14244.919 1182.5303 -526.40754 0 587800 -526.40755 -526.40755 5498.0112 152.38826 -1806.6227 18148.268 -526.40755 0 587810 -526.40755 -526.40755 5221.0181 35.593875 -1908.5002 17535.961 -526.40755 0 Loop time of 2.15721 on 1 procs for 391 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.407360798 -526.407548565 -526.407548565 Force two-norm initial, final = 14.7538 14.4406 Force max component initial, final = 14.0304 13.9032 Final line search alpha, max atom move = 8.77999e-08 1.2207e-06 Iterations, force evaluations = 391 7047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6882 | 1.6882 | 1.6882 | 0.0 | 78.26 Neigh | 0.19078 | 0.19078 | 0.19078 | 0.0 | 8.84 Comm | 0.077371 | 0.077371 | 0.077371 | 0.0 | 3.59 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.0026677 | 0.0026677 | 0.0026677 | 0.0 | 0.12 Other | | 0.1982 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 600 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 : 587810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587810 -526.38044 -526.38044 5360.4654 -45.736985 -1884.6547 18011.788 -526.38044 0 587871 -526.38044 -526.38044 3944.4786 -4987.4851 2012.9234 14807.998 -526.38044 0 Loop time of 0.335534 on 1 procs for 61 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 = -526.380440753 -526.380444799 -526.380444799 Force two-norm initial, final = 14.7993 13.2901 Force max component initial, final = 14.2806 11.7405 Final line search alpha, max atom move = 1.03971e-07 1.22067e-06 Iterations, force evaluations = 61 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26144 | 0.26144 | 0.26144 | 0.0 | 77.92 Neigh | 0.031103 | 0.031103 | 0.031103 | 0.0 | 9.27 Comm | 0.012115 | 0.012115 | 0.012115 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.12 Other | | 0.03049 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 100 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 : 587871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587871 -526.36536 -526.36536 4024.3016 -5051.2575 2018.4032 15105.759 -526.36536 0 587891 -526.36536 -526.36536 3732.238 -5168.303 1904.7846 14460.232 -526.36536 0 Loop time of 0.106253 on 1 procs for 20 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.365364852 -526.365364858 -526.365364858 Force two-norm initial, final = 13.5131 13.0461 Force max component initial, final = 11.9766 11.4648 Final line search alpha, max atom move = 1.06474e-07 1.2207e-06 Iterations, force evaluations = 20 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080343 | 0.080343 | 0.080343 | 0.0 | 75.61 Neigh | 0.012472 | 0.012472 | 0.012472 | 0.0 | 11.74 Comm | 0.0039062 | 0.0039062 | 0.0039062 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.12 Other | | 0.009403 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 40 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 : 587891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587891 -526.36334 -526.36334 4190.9276 -5025.4141 2057.9324 15540.265 -526.36334 0 587900 -526.36334 -526.36334 3589.1258 -5266.7008 1823.9358 14210.142 -526.36334 0 588000 -526.36335 -526.36335 4866.9805 -2226.2892 -232.06876 17059.299 -526.36335 0 588100 -526.36337 -526.36337 3684.6467 -5179.7186 1839.3821 14394.276 -526.36337 0 588200 -526.3638 -526.3638 -36513.554 -215687.41 184778.17 -78631.42 -526.3638 0 588300 -526.36578 -526.36578 6449.0473 3992.2864 -2645.6931 18000.548 -526.36578 0 588379 -526.3658 -526.3658 22336.935 4781.3109 9219.1726 53010.321 -526.3658 0 Loop time of 2.99301 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 = max force evaluations Energy initial, next-to-last, final = -526.363339492 -526.365803224 -526.365803324 Force two-norm initial, final = 13.786 43.945 Force max component initial, final = 12.3211 41.992 Final line search alpha, max atom move = 3.93649e-07 1.65301e-05 Iterations, force evaluations = 488 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3638 | 2.3638 | 2.3638 | 0.0 | 78.98 Neigh | 0.23046 | 0.23046 | 0.23046 | 0.0 | 7.70 Comm | 0.10789 | 0.10789 | 0.10789 | 0.0 | 3.60 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.0038097 | 0.0038097 | 0.0038097 | 0.0 | 0.13 Other | | 0.287 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 718 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 : 588379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588379 -520.47845 -520.47845 15718768 4984940 6374891.5 35796473 -520.47845 0 588400 -524.6802 -524.6802 67501.634 12185.966 17236.697 173082.24 -524.6802 0 588500 -525.67896 -525.67896 5575.9324 1639.9707 429.10344 14658.723 -525.67896 0 588600 -525.679 -525.679 20350.132 4949.733 8450.5192 47650.143 -525.679 0 588700 -525.67901 -525.67901 -5672.3152 -2188.5113 -4935.6354 -9892.7988 -525.67901 0 588800 -525.67901 -525.67901 5184.958 1123.4566 299.55193 14131.866 -525.67901 0 588890 -525.67903 -525.67903 5147.2121 2108.7933 -675.64431 14008.487 -525.67903 0 Loop time of 2.99277 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -520.478453212 -525.679031831 -525.679031831 Force two-norm initial, final = 30323.2 11.7024 Force max component initial, final = 28360 11.0947 Final line search alpha, max atom move = 1.10022e-07 1.22067e-06 Iterations, force evaluations = 511 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3827 | 2.3827 | 2.3827 | 0.0 | 79.62 Neigh | 0.20909 | 0.20909 | 0.20909 | 0.0 | 6.99 Comm | 0.10771 | 0.10771 | 0.10771 | 0.0 | 3.60 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.0039377 | 0.0039377 | 0.0039377 | 0.0 | 0.13 Other | | 0.2893 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 656 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 : 588890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588890 -524.65635 -524.65635 4266.0849 2062.365 -964.11297 11700.003 -524.65635 0 588900 -524.65635 -524.65635 6758.5666 -589.68922 3660.3092 17205.08 -524.65635 0 589000 -526.38217 -526.38217 53975.879 21101.782 37668.85 103157.01 -526.38217 0 589061 -526.38224 -526.38224 40303.716 1718.1932 46345.953 72847.001 -526.38224 0 Loop time of 1.15004 on 1 procs for 171 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 = -524.656347178 -526.38224447 -526.38224447 Force two-norm initial, final = 9.98254 71.918 Force max component initial, final = 9.27263 57.3894 Final line search alpha, max atom move = 4.2541e-08 2.44141e-06 Iterations, force evaluations = 171 3276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90787 | 0.90787 | 0.90787 | 0.0 | 78.94 Neigh | 0.080372 | 0.080372 | 0.080372 | 0.0 | 6.99 Comm | 0.041464 | 0.041464 | 0.041464 | 0.0 | 3.61 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.0015566 | 0.0015566 | 0.0015566 | 0.0 | 0.14 Other | | 0.1187 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 220 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 : 589061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589061 -526.42276 -526.42276 40155.695 1620.4046 46301.616 72545.064 -526.42276 0 589100 -526.42298 -526.42298 37714.718 56476.116 -11447.066 68115.105 -526.42298 0 589200 -526.4233 -526.4233 43919.529 14541.13 35956.665 81260.791 -526.4233 0 589300 -526.42352 -526.42352 3038.6701 950.32849 17362.194 -9196.5125 -526.42352 0 589400 -526.42378 -526.42378 9497.7378 6316.9044 16920.182 5256.1269 -526.42378 0 589500 -526.42393 -526.42393 44799.757 17554.989 33353.78 83490.501 -526.42393 0 589550 -526.424 -526.424 13133.398 23209.384 2549.142 13641.668 -526.424 0 Loop time of 3.04641 on 1 procs for 489 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.422757604 -526.423998867 -526.424000411 Force two-norm initial, final = 71.6759 22.2984 Force max component initial, final = 57.1786 18.2941 Final line search alpha, max atom move = 1.98127e-08 3.62455e-07 Iterations, force evaluations = 489 10021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5161 | 2.5161 | 2.5161 | 0.0 | 82.59 Neigh | 0.11095 | 0.11095 | 0.11095 | 0.0 | 3.64 Comm | 0.10614 | 0.10614 | 0.10614 | 0.0 | 3.48 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.004035 | 0.004035 | 0.004035 | 0.0 | 0.13 Other | | 0.3091 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 328 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 : 589550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589550 -526.48004 -526.48004 12993.328 23214.215 2517.4833 13248.284 -526.48004 0 589600 -526.4801 -526.4801 44352.752 36545.759 13742.051 82770.447 -526.4801 0 589700 -526.48023 -526.48023 42818.77 35832.832 13203.105 79420.372 -526.48023 0 589800 -526.48037 -526.48037 13104.557 23105.22 2590.6258 13617.824 -526.48037 0 589900 -526.48049 -526.48049 45370.034 17799.997 33442.145 84867.959 -526.48049 0 590000 -526.48061 -526.48061 45636.831 17896.584 33509.648 85504.259 -526.48061 0 590050 -526.48067 -526.48067 45733.898 17922.472 33537.509 85741.714 -526.48067 0 Loop time of 2.83921 on 1 procs for 500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.480040773 -526.480672106 -526.480674069 Force two-norm initial, final = 22.158 76.0109 Force max component initial, final = 18.2992 67.5932 Final line search alpha, max atom move = 2.51906e-08 1.70271e-06 Iterations, force evaluations = 500 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3385 | 2.3385 | 2.3385 | 0.0 | 82.36 Neigh | 0.11612 | 0.11612 | 0.11612 | 0.0 | 4.09 Comm | 0.099349 | 0.099349 | 0.099349 | 0.0 | 3.50 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.0039184 | 0.0039184 | 0.0039184 | 0.0 | 0.14 Other | | 0.2812 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 370 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 : 590050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590050 -526.54701 -526.54701 45636.997 18113.135 33529.122 85268.734 -526.54701 0 590100 -526.54707 -526.54707 55557.852 42711.194 16354.544 107607.82 -526.54707 0 590200 -526.55731 -526.55731 27832.797 12326.864 20865.698 50305.83 -526.55731 0 590300 -526.55744 -526.55744 4900.1403 7247.4363 7804.8883 -351.90375 -526.55744 0 590400 -526.55755 -526.55755 42958.366 14787.261 30218.256 83869.579 -526.55755 0 590500 -526.55803 -526.55803 43397.903 21977.24 23014.845 85201.623 -526.55803 0 590550 -526.56263 -526.56263 137671.34 27302.959 89602.152 296108.92 -526.56263 0 Loop time of 3.06612 on 1 procs for 500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.547005436 -526.562464885 -526.562633687 Force two-norm initial, final = 75.7071 253.642 Force max component initial, final = 67.2194 233.998 Final line search alpha, max atom move = 6.7286e-09 1.57448e-06 Iterations, force evaluations = 500 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4899 | 2.4899 | 2.4899 | 0.0 | 81.21 Neigh | 0.15489 | 0.15489 | 0.15489 | 0.0 | 5.05 Comm | 0.10836 | 0.10836 | 0.10836 | 0.0 | 3.53 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.0040758 | 0.0040758 | 0.0040758 | 0.0 | 0.13 Other | | 0.3088 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 471 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 : 590550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590550 -526.43338 -526.43338 -533672.3 -1115.4859 -1471093.4 -128807.99 -526.43338 0 590600 -526.68517 -526.68517 62689.085 -91310.266 -43314.898 322692.42 -526.68517 0 590700 -526.69143 -526.69143 22414.498 -3974.8486 15241.746 55976.595 -526.69143 0 590800 -526.69524 -526.69524 104069.27 -62952.897 148756.42 226404.27 -526.69524 0 590900 -526.71033 -526.71033 432982.13 122160.7 222678.86 954106.82 -526.71033 0 591000 -526.71627 -526.71627 102930.43 131708.4 -71835.494 248918.4 -526.71627 0 591075 -526.71863 -526.71863 69382.205 30752.453 13330.494 164063.67 -526.71863 0 Loop time of 3.58843 on 1 procs for 525 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.433379014 -526.718627255 -526.718629012 Force two-norm initial, final = 1228.25 136.569 Force max component initial, final = 1162.02 129.52 Final line search alpha, max atom move = 1.38505e-07 1.79393e-05 Iterations, force evaluations = 525 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8718 | 2.8718 | 2.8718 | 0.0 | 80.03 Neigh | 0.24041 | 0.24041 | 0.24041 | 0.0 | 6.70 Comm | 0.1246 | 0.1246 | 0.1246 | 0.0 | 3.47 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.00 Modify | 0.0044012 | 0.0044012 | 0.0044012 | 0.0 | 0.12 Other | | 0.3471 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 676 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 : 591075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591075 -526.70191 -526.70191 81692.209 31164.787 43271.152 170640.69 -526.70191 0 591100 -526.70193 -526.70193 3982.5482 3131.9217 10426.292 -1610.5697 -526.70193 0 591200 -526.70205 -526.70205 31431.063 44889.294 -10322.168 59726.063 -526.70205 0 591300 -526.70217 -526.70217 13026.233 11708.766 8748.2636 18621.67 -526.70217 0 591400 -526.70235 -526.70235 -23596.983 31444.471 -40423.698 -61811.723 -526.70235 0 591500 -526.70269 -526.70269 5789.4117 -5647.5919 20362.087 2653.7395 -526.70269 0 591574 -526.70303 -526.70303 12765.802 10101.602 9697.0827 18498.721 -526.70303 0 Loop time of 3.80169 on 1 procs for 499 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.70190991 -526.70303043 -526.70303163 Force two-norm initial, final = 143.876 18.7888 Force max component initial, final = 134.724 14.608 Final line search alpha, max atom move = 2.10269e-08 3.07161e-07 Iterations, force evaluations = 499 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1045 | 3.1045 | 3.1045 | 0.0 | 81.66 Neigh | 0.14561 | 0.14561 | 0.14561 | 0.0 | 3.83 Comm | 0.12382 | 0.12382 | 0.12382 | 0.0 | 3.26 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.00 Modify | 0.0049021 | 0.0049021 | 0.0049021 | 0.0 | 0.13 Other | | 0.4228 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 394 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 : 591574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591574 -526.76863 -526.76863 12852.402 10336.797 9580.7028 18639.707 -526.76863 0 591600 -526.76885 -526.76885 31166.136 46204.046 -12405.398 59699.759 -526.76885 0 591700 -526.76899 -526.76899 12570.432 8037.3636 11487.593 18186.34 -526.76899 0 591800 -526.76908 -526.76908 5023.4848 -14235.191 28074.035 1231.6099 -526.76908 0 591900 -526.76935 -526.76935 40940.499 14625.531 27064.844 81131.122 -526.76935 0 592000 -526.76943 -526.76943 5479.6818 21141.66 -7700.6904 2998.0753 -526.76943 0 592074 -526.76966 -526.76966 12654.476 9354.5221 9821.5554 18787.35 -526.76966 0 Loop time of 3.58234 on 1 procs for 500 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.768631469 -526.769662386 -526.769663313 Force two-norm initial, final = 18.9262 18.8063 Force max component initial, final = 14.7188 14.8382 Final line search alpha, max atom move = 2.37256e-08 3.52046e-07 Iterations, force evaluations = 500 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8974 | 2.8974 | 2.8974 | 0.0 | 80.88 Neigh | 0.16852 | 0.16852 | 0.16852 | 0.0 | 4.70 Comm | 0.12571 | 0.12571 | 0.12571 | 0.0 | 3.51 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.0047827 | 0.0047827 | 0.0047827 | 0.0 | 0.13 Other | | 0.3858 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 468 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 : 592074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592074 -522.61852 -522.61852 13154216 8717881.4 848813.44 29895953 -522.61852 0 592100 -527.6918 -527.6918 248635.06 630401.37 -434531.09 550034.9 -527.6918 0 592200 -527.69685 -527.69685 7457.5623 13359.073 1306.5286 7707.0853 -527.69685 0 592300 -527.69693 -527.69693 13036.823 985.84884 18555.914 19568.705 -527.69693 0 592400 -527.697 -527.697 9902.0903 8174.4181 8554.3227 12977.53 -527.697 0 592500 -527.69762 -527.69762 42215.113 33072.959 8082.4523 85489.926 -527.69762 0 592562 -527.69768 -527.69768 8637.9572 -471.5656 16087.203 10298.234 -527.69768 0 Loop time of 3.12519 on 1 procs for 488 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.618516376 -527.697684198 -527.69768426 Force two-norm initial, final = 25847.5 16.6815 Force max component initial, final = 23610.9 12.7066 Final line search alpha, max atom move = 9.09728e-08 1.15596e-06 Iterations, force evaluations = 488 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5279 | 2.5279 | 2.5279 | 0.0 | 80.89 Neigh | 0.15772 | 0.15772 | 0.15772 | 0.0 | 5.05 Comm | 0.11243 | 0.11243 | 0.11243 | 0.0 | 3.60 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.0042899 | 0.0042899 | 0.0042899 | 0.0 | 0.14 Other | | 0.3227 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 476 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 : 592562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592562 -526.8543 -526.8543 10154.307 717.30787 16187.722 13557.892 -526.8543 0 592600 -526.85435 -526.85435 -2724.989 3075.0969 3558.9081 -14808.972 -526.85435 0 592700 -526.85444 -526.85444 11617.894 2524.706 15426.021 16902.955 -526.85444 0 592800 -526.8545 -526.8545 12289.739 7720.6315 10649.19 18499.396 -526.8545 0 592900 -526.85467 -526.85467 1423.9131 7437.9802 2216.2283 -5382.4691 -526.85467 0 593000 -526.85475 -526.85475 23202.318 13804.847 12959.955 42842.152 -526.85475 0 593046 -526.85845 -526.85845 10922.55 10168.833 4263.8395 18334.977 -526.85845 0 Loop time of 2.80414 on 1 procs for 484 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.854296539 -526.858448362 -526.858448442 Force two-norm initial, final = 18.1097 17.4759 Force max component initial, final = 12.7869 14.4967 Final line search alpha, max atom move = 1.14453e-07 1.65919e-06 Iterations, force evaluations = 484 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2881 | 2.2881 | 2.2881 | 0.0 | 81.60 Neigh | 0.1294 | 0.1294 | 0.1294 | 0.0 | 4.61 Comm | 0.10106 | 0.10106 | 0.10106 | 0.0 | 3.60 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.003777 | 0.003777 | 0.003777 | 0.0 | 0.13 Other | | 0.2817 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 426 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593046 -526.86888 -526.86888 10775.166 10157.277 4180.3585 17987.863 -526.86888 0 593080 -526.86889 -526.86889 9948.407 -291.95884 14125.644 16011.536 -526.86889 0 Loop time of 0.197405 on 1 procs for 34 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 = -526.868878383 -526.868894337 -526.868894337 Force two-norm initial, final = 17.2355 18.3658 Force max component initial, final = 14.2197 12.6574 Final line search alpha, max atom move = 9.64416e-08 1.2207e-06 Iterations, force evaluations = 34 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15869 | 0.15869 | 0.15869 | 0.0 | 80.39 Neigh | 0.011594 | 0.011594 | 0.011594 | 0.0 | 5.87 Comm | 0.0072708 | 0.0072708 | 0.0072708 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.13 Other | | 0.01959 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 38 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 : 593080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593080 -526.85629 -526.85629 9869.0139 -327.55604 14093.147 15841.451 -526.85629 0 593100 -526.85632 -526.85632 85318.433 35172.295 37849.164 182933.84 -526.85632 0 593200 -526.85639 -526.85639 21336.207 9931.3464 12687.808 41389.467 -526.85639 0 593300 -526.85646 -526.85646 23118.205 17349.91 6509.8208 45494.884 -526.85646 0 593400 -526.85651 -526.85651 17781.223 3644.3796 16152.968 33546.321 -526.85651 0 593500 -526.85657 -526.85657 10874.979 12881.265 1247.3994 18496.272 -526.85657 0 593563 -526.8566 -526.8566 -12752.388 -10679.199 6413.5919 -33991.558 -526.8566 0 Loop time of 2.76581 on 1 procs for 483 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.856287361 -526.856596785 -526.856597491 Force two-norm initial, final = 18.2558 29.1781 Force max component initial, final = 12.523 26.8731 Final line search alpha, max atom move = 2.05461e-07 5.52139e-06 Iterations, force evaluations = 483 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2569 | 2.2569 | 2.2569 | 0.0 | 81.60 Neigh | 0.12655 | 0.12655 | 0.12655 | 0.0 | 4.58 Comm | 0.099504 | 0.099504 | 0.099504 | 0.0 | 3.60 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.003752 | 0.003752 | 0.003752 | 0.0 | 0.14 Other | | 0.2791 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 418 Dangerous builds = 5 Displacing atoms ... WARNING: Using '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) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593563 -526.82139 -526.82139 -12729.738 -10719.936 6436.1474 -33905.424 -526.82139 0 593600 -526.82141 -526.82141 86.784124 3829.0723 1807.7025 -5376.4225 -526.82141 0 593700 -526.82186 -526.82186 30248.097 -12607.463 42042.666 61309.088 -526.82186 0 593800 -526.8219 -526.8219 9748.6098 -609.83113 13559.403 16296.257 -526.8219 0 593900 -526.82193 -526.82193 3577.059 6250.2658 1666.9843 2813.927 -526.82193 0 593971 -526.82196 -526.82196 32358.679 -9586.9108 40558.966 66103.982 -526.82196 0 Loop time of 2.29588 on 1 procs for 408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.821385451 -526.821956388 -526.821956388 Force two-norm initial, final = 29.1225 66.4105 Force max component initial, final = 26.8046 52.2682 Final line search alpha, max atom move = 4.67092e-08 2.44141e-06 Iterations, force evaluations = 408 8269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8639 | 1.8639 | 1.8639 | 0.0 | 81.19 Neigh | 0.11896 | 0.11896 | 0.11896 | 0.0 | 5.18 Comm | 0.082372 | 0.082372 | 0.082372 | 0.0 | 3.59 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.0029898 | 0.0029898 | 0.0029898 | 0.0 | 0.13 Other | | 0.2276 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 398 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 : 593971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593971 -521.15028 -521.15028 -1805459 -600708.46 -702359.98 -4113308.6 -521.15028 0 594000 -529.69817 -529.69817 -230084.1 44699.713 -241574.02 -493378 -529.69817 0 594100 -529.71002 -529.71002 -37758.036 -7840.8166 -21345.883 -84087.409 -529.71002 0 594200 -529.71035 -529.71035 -14131.131 3087.7829 -11328.701 -34152.473 -529.71035 0 594260 -529.71036 -529.71036 -15661.398 -1786.4913 -7642.3554 -37555.346 -529.71036 0 Loop time of 1.67518 on 1 procs for 289 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.150283303 -529.710358094 -529.710358094 Force two-norm initial, final = 3513.36 31.0513 Force max component initial, final = 3252.27 29.6824 Final line search alpha, max atom move = 4.11255e-08 1.2207e-06 Iterations, force evaluations = 289 5789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3158 | 1.3158 | 1.3158 | 0.0 | 78.55 Neigh | 0.13498 | 0.13498 | 0.13498 | 0.0 | 8.06 Comm | 0.061745 | 0.061745 | 0.061745 | 0.0 | 3.69 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.0020373 | 0.0020373 | 0.0020373 | 0.0 | 0.12 Other | | 0.1605 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 448 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 : 594260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594260 -528.68559 -528.68559 -13583.953 -1104.5727 -6694.7878 -32952.499 -528.68559 0 594300 -528.68559 -528.68559 -1485.1377 -300.83521 2109.9682 -6264.5463 -528.68559 0 594400 -528.68559 -528.68559 -502.42064 -597.38928 3187.9665 -4097.8392 -528.68559 0 594449 -528.68559 -528.68559 -16562.542 -6146.9248 -3937.4441 -39603.258 -528.68559 0 Loop time of 1.20407 on 1 procs for 189 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.685587162 -528.685593024 -528.685593024 Force two-norm initial, final = 27.3429 32.3649 Force max component initial, final = 26.0123 31.2624 Final line search alpha, max atom move = 3.9047e-08 1.2207e-06 Iterations, force evaluations = 189 4145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94549 | 0.94549 | 0.94549 | 0.0 | 78.53 Neigh | 0.097727 | 0.097727 | 0.097727 | 0.0 | 8.12 Comm | 0.044376 | 0.044376 | 0.044376 | 0.0 | 3.69 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.0015872 | 0.0015872 | 0.0015872 | 0.0 | 0.13 Other | | 0.1148 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 326 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 : 594449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594449 -528.60023 -528.60023 -16711.455 -6244.9557 -3977.3581 -39912.051 -528.60023 0 594500 -528.60023 -528.60023 -2065.2047 1438.3119 -148.56723 -7485.3587 -528.60023 0 594507 -528.60023 -528.60023 -2065.0714 1438.3659 -148.5162 -7485.0638 -528.60023 0 Loop time of 0.396345 on 1 procs for 58 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 = -528.600226991 -528.600228285 -528.600228285 Force two-norm initial, final = 32.6075 6.25443 Force max component initial, final = 31.5061 5.90863 Final line search alpha, max atom move = 1.03298e-07 6.10352e-07 Iterations, force evaluations = 58 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31318 | 0.31318 | 0.31318 | 0.0 | 79.02 Neigh | 0.03135 | 0.03135 | 0.03135 | 0.0 | 7.91 Comm | 0.014277 | 0.014277 | 0.014277 | 0.0 | 3.60 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.12 Other | | 0.03703 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 98 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 : 594507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594507 -528.50691 -528.50691 -1706.0024 1382.6689 1.2606077 -6501.9367 -528.50691 0 594600 -528.50692 -528.50692 -2533.4577 -273.33346 1021.9741 -8349.0139 -528.50692 0 594665 -528.50692 -528.50692 -2545.5625 408.94566 318.70423 -8364.3375 -528.50692 0 Loop time of 1.08474 on 1 procs for 158 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 = -528.506914826 -528.506919824 -528.506919824 Force two-norm initial, final = 5.47057 6.76973 Force max component initial, final = 5.13256 6.60273 Final line search alpha, max atom move = 9.24391e-08 6.10351e-07 Iterations, force evaluations = 158 3466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8473 | 0.8473 | 0.8473 | 0.0 | 78.11 Neigh | 0.091334 | 0.091334 | 0.091334 | 0.0 | 8.42 Comm | 0.041724 | 0.041724 | 0.041724 | 0.0 | 3.85 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.0014679 | 0.0014679 | 0.0014679 | 0.0 | 0.14 Other | | 0.1029 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 278 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 : 594665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594665 -528.40847 -528.40847 -2277.2823 186.14014 385.13423 -7403.1212 -528.40847 0 594700 -528.40847 -528.40847 -2131.4026 -2124.6416 2812.4172 -7081.9835 -528.40847 0 594800 -528.40847 -528.40847 -2659.4254 -1002.8855 1289.052 -8264.4426 -528.40847 0 594900 -528.40847 -528.40847 -2803.8608 1109.131 -981.24854 -8539.4649 -528.40847 0 595000 -528.40847 -528.40847 -2909.8499 -677.96892 746.80295 -8798.3838 -528.40847 0 595100 -528.40848 -528.40848 -2888.5923 799.694 -741.53207 -8723.9389 -528.40848 0 595127 -528.40848 -528.40848 657.97926 -248.1133 3142.7825 -920.73145 -528.40848 0 Loop time of 3.71381 on 1 procs for 462 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.408465171 -528.408475309 -528.40847532 Force two-norm initial, final = 5.99774 2.94067 Force max component initial, final = 5.84395 2.48089 Final line search alpha, max atom move = 5.21172e-08 1.29297e-07 Iterations, force evaluations = 462 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8958 | 2.8958 | 2.8958 | 0.0 | 77.97 Neigh | 0.29027 | 0.29027 | 0.29027 | 0.0 | 7.82 Comm | 0.13709 | 0.13709 | 0.13709 | 0.0 | 3.69 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.00 Modify | 0.0050719 | 0.0050719 | 0.0050719 | 0.0 | 0.14 Other | | 0.3855 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 764 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 : 595127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595127 -528.31115 -528.31115 874.75334 -455.35149 3108.5442 -28.93267 -528.31115 0 595200 -528.31115 -528.31115 -2723.9217 -1986.5274 1805.7118 -7990.9496 -528.31115 0 595300 -528.31116 -528.31116 -3323.1631 171.60605 -867.46585 -9273.6296 -528.31116 0 595384 -528.31116 -528.31116 -3342.3757 -654.98136 -50.23412 -9321.9118 -528.31116 0 Loop time of 2.06887 on 1 procs for 257 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.311154032 -528.311158768 -528.311158768 Force two-norm initial, final = 2.80361 7.53102 Force max component initial, final = 2.45387 7.3587 Final line search alpha, max atom move = 8.29429e-08 6.10352e-07 Iterations, force evaluations = 257 5592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6225 | 1.6225 | 1.6225 | 0.0 | 78.42 Neigh | 0.15503 | 0.15503 | 0.15503 | 0.0 | 7.49 Comm | 0.075442 | 0.075442 | 0.075442 | 0.0 | 3.65 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.0028563 | 0.0028563 | 0.0028563 | 0.0 | 0.14 Other | | 0.213 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 404 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 : 595384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595384 -528.22368 -528.22368 -3132.668 -727.3209 -143.57292 -8527.1103 -528.22368 0 595400 -528.22368 -528.22368 -5428.0697 -367.93382 -2336.8666 -13579.409 -528.22368 0 595500 -528.22369 -528.22369 1292.9491 1400.9795 1201.007 1276.8608 -528.22369 0 595600 -528.22369 -528.22369 -3109.3009 1516.7892 -2419.8039 -8424.8878 -528.22369 0 595655 -528.22369 -528.22369 -3584.7054 -1202.9599 -33.401893 -9517.7544 -528.22369 0 Loop time of 2.19882 on 1 procs for 271 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.223681701 -528.223686539 -528.223686539 Force two-norm initial, final = 6.91768 7.73826 Force max component initial, final = 6.73128 7.51333 Final line search alpha, max atom move = 8.12359e-08 6.10352e-07 Iterations, force evaluations = 271 5895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7341 | 1.7341 | 1.7341 | 0.0 | 78.86 Neigh | 0.14657 | 0.14657 | 0.14657 | 0.0 | 6.67 Comm | 0.080733 | 0.080733 | 0.080733 | 0.0 | 3.67 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.0030794 | 0.0030794 | 0.0030794 | 0.0 | 0.14 Other | | 0.2343 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 372 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 : 595655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595655 -528.295 -528.295 -3829.1358 -1255.3088 24.346839 -10256.445 -528.295 0 595700 -528.295 -528.295 -2614.0613 -349.11485 67.718802 -7560.7879 -528.295 0 595753 -528.29501 -528.29501 -2531.7859 2279.0776 -2543.9873 -7330.4479 -528.29501 0 Loop time of 0.770782 on 1 procs for 98 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 = -528.295003528 -528.295005516 -528.295005516 Force two-norm initial, final = 8.31524 6.85511 Force max component initial, final = 8.09644 5.78667 Final line search alpha, max atom move = 1.05475e-07 6.10346e-07 Iterations, force evaluations = 98 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60161 | 0.60161 | 0.60161 | 0.0 | 78.05 Neigh | 0.058674 | 0.058674 | 0.058674 | 0.0 | 7.61 Comm | 0.028816 | 0.028816 | 0.028816 | 0.0 | 3.74 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.13 Other | | 0.08065 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 152 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 : 595753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595753 -528.23166 -528.23166 -2276.9464 2399.7794 -2605.4757 -6625.1429 -528.23166 0 595800 -528.23166 -528.23166 655.54708 1575.9489 561.58043 -170.88813 -528.23166 0 595830 -528.23166 -528.23166 -2929.2179 -2369.8532 1723.2543 -8141.0546 -528.23166 0 Loop time of 0.675197 on 1 procs for 77 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.231663761 -528.231664484 -528.231664484 Force two-norm initial, final = 6.42892 7.0294 Force max component initial, final = 5.2299 6.42657 Final line search alpha, max atom move = 9.49728e-08 6.10349e-07 Iterations, force evaluations = 77 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53122 | 0.53122 | 0.53122 | 0.0 | 78.68 Neigh | 0.04704 | 0.04704 | 0.04704 | 0.0 | 6.97 Comm | 0.024611 | 0.024611 | 0.024611 | 0.0 | 3.65 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.14 Other | | 0.07136 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 114 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 : 595830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595830 -528.18777 -528.18777 -2753.3784 -2297.5038 1672.2241 -7634.8555 -528.18777 0 595900 -528.18777 -528.18777 -3689.5757 -638.26382 -762.08397 -9668.3792 -528.18777 0 595925 -528.18777 -528.18777 -3689.6688 -624.63951 -776.35208 -9668.0149 -528.18777 0 Loop time of 0.860539 on 1 procs for 95 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 = -528.187772507 -528.187773471 -528.187773471 Force two-norm initial, final = 6.64127 7.88086 Force max component initial, final = 6.02697 7.63196 Final line search alpha, max atom move = 7.99731e-08 6.10351e-07 Iterations, force evaluations = 95 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68187 | 0.68187 | 0.68187 | 0.0 | 79.24 Neigh | 0.059197 | 0.059197 | 0.059197 | 0.0 | 6.88 Comm | 0.030472 | 0.030472 | 0.030472 | 0.0 | 3.54 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.13 Other | | 0.08783 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 150 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 : 595925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595925 -528.14314 -528.14314 58765.945 14019.911 28022.301 134255.62 -528.14314 0 596000 -529.86658 -529.86658 50252.632 -406481.42 639889.68 -82650.37 -529.86658 0 596100 -530.38562 -530.38562 -43249.855 -26907.582 9597.383 -112439.36 -530.38562 0 596200 -530.39164 -530.39164 -63771.479 -53070.672 10847.652 -149091.42 -530.39164 0 596300 -530.39201 -530.39201 -75535.247 -39074.4 -13119.85 -174411.49 -530.39201 0 596400 -530.39222 -530.39222 -14314.393 4888.831 -10457.933 -37374.076 -530.39222 0 596421 -530.39223 -530.39223 -1570.7411 904.26249 3339.0231 -8955.5089 -530.39223 0 Loop time of 3.39623 on 1 procs for 496 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.143139855 -530.392227927 -530.392228177 Force two-norm initial, final = 115.261 11.1433 Force max component initial, final = 105.982 7.0555 Final line search alpha, max atom move = 1.8548e-08 1.30865e-07 Iterations, force evaluations = 496 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.641 | 2.641 | 2.641 | 0.0 | 77.76 Neigh | 0.28593 | 0.28593 | 0.28593 | 0.0 | 8.42 Comm | 0.12602 | 0.12602 | 0.12602 | 0.0 | 3.71 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.0045035 | 0.0045035 | 0.0045035 | 0.0 | 0.13 Other | | 0.3387 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 799 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 : 596421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596421 -528.1373 -528.1373 -1528.5636 1144.0021 3496.5008 -9226.1935 -528.1373 0 596500 -528.1373 -528.1373 5130.5349 3733.8024 6138.2497 5519.5527 -528.1373 0 596600 -528.13731 -528.13731 -14655.767 -2510.7023 -3219.507 -38237.092 -528.13731 0 596700 -528.13732 -528.13732 3546.6642 5150.9752 3426.2981 2062.7191 -528.13732 0 596707 -528.13732 -528.13732 -14562.076 -4057.3332 -1578.0591 -38050.836 -528.13732 0 Loop time of 1.87929 on 1 procs for 286 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.137295084 -528.137319332 -528.137319332 Force two-norm initial, final = 7.88236 30.6529 Force max component initial, final = 7.2919 30.0736 Final line search alpha, max atom move = 4.05904e-08 1.2207e-06 Iterations, force evaluations = 286 6219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4761 | 1.4761 | 1.4761 | 0.0 | 78.55 Neigh | 0.1577 | 0.1577 | 0.1577 | 0.0 | 8.39 Comm | 0.067771 | 0.067771 | 0.067771 | 0.0 | 3.61 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.0023694 | 0.0023694 | 0.0023694 | 0.0 | 0.13 Other | | 0.1752 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 494 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 : 596707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596707 -528.14576 -528.14576 -14540.157 -3968.6948 -1592.4353 -38059.341 -528.14576 0 596768 -528.14576 -528.14576 -14568.819 -2095.5699 -3524.1479 -38086.739 -528.14576 0 Loop time of 0.413703 on 1 procs for 61 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 = -528.145757387 -528.145760897 -528.145760897 Force two-norm initial, final = 30.6526 30.7634 Force max component initial, final = 30.0803 30.102 Final line search alpha, max atom move = 4.05523e-08 1.2207e-06 Iterations, force evaluations = 61 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32326 | 0.32326 | 0.32326 | 0.0 | 78.14 Neigh | 0.036366 | 0.036366 | 0.036366 | 0.0 | 8.79 Comm | 0.015003 | 0.015003 | 0.015003 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.12 Other | | 0.03856 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 112 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 : 596768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596768 -528.17111 -528.17111 -14577.275 -1968.5172 -3522.979 -38240.329 -528.17111 0 596800 -528.17111 -528.17111 -1450.4976 -688.59789 5586.8032 -9249.698 -528.17111 0 596900 -528.17112 -528.17112 3623.928 2870.9817 5981.499 2019.3034 -528.17112 0 596929 -528.17113 -528.17113 -14438.455 -1239.8146 -4179.0796 -37896.471 -528.17113 0 Loop time of 1.07868 on 1 procs for 161 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 = -528.171105471 -528.171132019 -528.171132019 Force two-norm initial, final = 30.8769 30.6875 Force max component initial, final = 30.2233 29.9518 Final line search alpha, max atom move = 4.07553e-08 1.22069e-06 Iterations, force evaluations = 161 3458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84928 | 0.84928 | 0.84928 | 0.0 | 78.73 Neigh | 0.077905 | 0.077905 | 0.077905 | 0.0 | 7.22 Comm | 0.038649 | 0.038649 | 0.038649 | 0.0 | 3.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.0013652 | 0.0013652 | 0.0013652 | 0.0 | 0.13 Other | | 0.1114 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 238 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 : 596929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596929 -528.21546 -528.21546 -14570.095 -1303.2296 -4161.5088 -38245.548 -528.21546 0 597000 -528.21548 -528.21548 -14227.953 -5116.7086 -23.481334 -37543.669 -528.21548 0 597100 -528.2155 -528.2155 -20326.703 -7849.3689 -2104.193 -51026.547 -528.2155 0 597200 -528.21551 -528.21551 -14270.573 -2601.4443 -2643.4751 -37566.801 -528.21551 0 597300 -528.21553 -528.21553 -14265.792 110.6322 -5420.6151 -37487.394 -528.21553 0 597384 -528.21554 -528.21554 -14496.168 -2661.7692 -2789.5189 -38037.216 -528.21554 0 Loop time of 3.0879 on 1 procs for 455 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 = -528.215463071 -528.215540443 -528.215540443 Force two-norm initial, final = 30.9575 30.6519 Force max component initial, final = 30.2276 30.0636 Final line search alpha, max atom move = 4.0604e-08 1.2207e-06 Iterations, force evaluations = 455 9798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4563 | 2.4563 | 2.4563 | 0.0 | 79.55 Neigh | 0.21733 | 0.21733 | 0.21733 | 0.0 | 7.04 Comm | 0.11081 | 0.11081 | 0.11081 | 0.0 | 3.59 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.0039797 | 0.0039797 | 0.0039797 | 0.0 | 0.13 Other | | 0.2994 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 646 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 : 597384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597384 -528.28018 -528.28018 -14647.154 -2686.5316 -2748.2716 -38506.657 -528.28018 0 597400 -528.28018 -528.28018 -14257.01 -4498.8298 -597.98476 -37674.216 -528.28018 0 597466 -528.28019 -528.28019 -14391.913 -2679.9521 -2560.2555 -37935.53 -528.28019 0 Loop time of 0.528146 on 1 procs for 82 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.280179834 -528.28018875 -528.28018875 Force two-norm initial, final = 31.0164 30.5426 Force max component initial, final = 30.4345 29.9832 Final line search alpha, max atom move = 4.07129e-08 1.2207e-06 Iterations, force evaluations = 82 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41973 | 0.41973 | 0.41973 | 0.0 | 79.47 Neigh | 0.038049 | 0.038049 | 0.038049 | 0.0 | 7.20 Comm | 0.01909 | 0.01909 | 0.01909 | 0.0 | 3.61 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.12 Other | | 0.05061 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 118 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597466 -528.43605 -528.43605 -2943.1383 19422.49 2819.3228 -31071.228 -528.43605 0 597500 -528.43607 -528.43607 -2745.4234 5598.4212 7865.6309 -21700.322 -528.43607 0 597600 -528.43608 -528.43608 -17500.631 -3068.7021 -10107.958 -39325.232 -528.43608 0 597639 -528.43609 -528.43609 -17578.807 -5886.6839 -7124.9117 -39724.825 -528.43609 0 Loop time of 1.13072 on 1 procs for 173 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.436045304 -528.436085195 -528.436085195 Force two-norm initial, final = 29.6728 32.6857 Force max component initial, final = 24.5578 31.3976 Final line search alpha, max atom move = 3.88789e-08 1.2207e-06 Iterations, force evaluations = 173 3737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89042 | 0.89042 | 0.89042 | 0.0 | 78.75 Neigh | 0.092226 | 0.092226 | 0.092226 | 0.0 | 8.16 Comm | 0.040866 | 0.040866 | 0.040866 | 0.0 | 3.61 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.0013888 | 0.0013888 | 0.0013888 | 0.0 | 0.12 Other | | 0.1058 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 291 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 : 597639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597639 -528.45018 -528.45018 -14170.746 1081.1232 -5458.8395 -38134.52 -528.45018 0 597700 -528.45019 -528.45019 -13175.663 -5988.5525 2471.923 -36010.359 -528.45019 0 Loop time of 0.388147 on 1 procs for 61 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.450179386 -528.4501859 -528.4501859 Force two-norm initial, final = 30.9069 29.2036 Force max component initial, final = 30.1406 28.4618 Final line search alpha, max atom move = 4.28891e-08 1.2207e-06 Iterations, force evaluations = 61 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3053 | 0.3053 | 0.3053 | 0.0 | 78.66 Neigh | 0.03192 | 0.03192 | 0.03192 | 0.0 | 8.22 Comm | 0.013998 | 0.013998 | 0.013998 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.13 Other | | 0.03641 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 100 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 : 597700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597700 -528.53975 -528.53975 -13363.297 -5767.7084 2404.0471 -36726.229 -528.53975 0 597800 -528.53976 -528.53976 -11933.533 -7475.4793 5263.1807 -33588.3 -528.53976 0 597900 -528.53978 -528.53978 -24787.231 -4429.3407 -8046.7597 -61885.593 -528.53978 0 598000 -528.53979 -528.53979 -12096.441 -7301.4865 4936.8245 -33924.662 -528.53979 0 598100 -528.5398 -528.5398 6329.003 11529.269 397.72803 7060.0123 -528.5398 0 598168 -528.53981 -528.53981 -8062.6928 10688.713 -10171.848 -24704.944 -528.53981 0 Loop time of 2.9986 on 1 procs for 468 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.539751057 -528.539809287 -528.539809288 Force two-norm initial, final = 29.7312 24.6068 Force max component initial, final = 29.0276 19.5265 Final line search alpha, max atom move = 6.24864e-08 1.22014e-06 Iterations, force evaluations = 468 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3755 | 2.3755 | 2.3755 | 0.0 | 79.22 Neigh | 0.23166 | 0.23166 | 0.23166 | 0.0 | 7.73 Comm | 0.10709 | 0.10709 | 0.10709 | 0.0 | 3.57 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.0038929 | 0.0038929 | 0.0038929 | 0.0 | 0.13 Other | | 0.2804 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 730 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 : 598168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598168 -528.62384 -528.62384 -8493.4897 10614.759 -10346.249 -25748.979 -528.62384 0 598200 -528.62384 -528.62384 -7619.3471 10948.483 -9992.0203 -23814.504 -528.62384 0 598249 -528.62385 -528.62385 -13363.11 -3712.6849 352.77991 -36729.426 -528.62385 0 Loop time of 0.570868 on 1 procs for 81 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 = -528.623842555 -528.623850945 -528.623850945 Force two-norm initial, final = 25.3018 29.4603 Force max component initial, final = 20.3516 29.0304 Final line search alpha, max atom move = 4.20491e-08 1.2207e-06 Iterations, force evaluations = 81 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44743 | 0.44743 | 0.44743 | 0.0 | 78.38 Neigh | 0.04765 | 0.04765 | 0.04765 | 0.0 | 8.35 Comm | 0.020709 | 0.020709 | 0.020709 | 0.0 | 3.63 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.12 Other | | 0.05439 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 142 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 : 598249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598249 -528.69779 -528.69779 -13848.448 -3866.6069 184.10625 -37862.844 -528.69779 0 598300 -528.69779 -528.69779 -9676.2006 -8731.5459 8437.0527 -28734.109 -528.69779 0 598400 -528.69784 -528.69784 -13514.42 -135.07679 -3380.8653 -37027.319 -528.69784 0 598500 -528.69787 -528.69787 -12652.303 -4452.0086 1675.4249 -35180.326 -528.69787 0 598600 -528.69792 -528.69792 -10005.599 -8725.6034 8086.4079 -29377.601 -528.69792 0 598700 -528.69793 -528.69793 6421.6326 1549.4242 10662.857 7052.6161 -528.69793 0 598726 -528.69794 -528.69794 -12766.013 3062.5142 -6105.0114 -35255.543 -528.69794 0 Loop time of 3.0549 on 1 procs for 477 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.69778895 -528.697938273 -528.697938273 Force two-norm initial, final = 30.3651 29.1561 Force max component initial, final = 29.9263 27.8664 Final line search alpha, max atom move = 4.38056e-08 1.2207e-06 Iterations, force evaluations = 477 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.415 | 2.415 | 2.415 | 0.0 | 79.05 Neigh | 0.24294 | 0.24294 | 0.24294 | 0.0 | 7.95 Comm | 0.10881 | 0.10881 | 0.10881 | 0.0 | 3.56 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.003808 | 0.003808 | 0.003808 | 0.0 | 0.12 Other | | 0.2843 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 754 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 : 598726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598726 -528.75675 -528.75675 -13024.94 3034.0706 -6219.9157 -35888.976 -528.75675 0 598800 -528.75675 -528.75675 -7313.0953 -9075.4028 10620.816 -23484.699 -528.75675 0 598900 -528.75677 -528.75677 -13036.07 1817.0878 -5004.4481 -35920.851 -528.75677 0 599000 -528.75679 -528.75679 -13137.623 -4508.3943 1331.9789 -36236.452 -528.75679 0 599100 -528.7568 -528.7568 1818.5676 9814.6215 -1373.1174 -2985.8013 -528.7568 0 599196 -528.75701 -528.75701 -13355.981 -3969.5653 466.28851 -36564.667 -528.75701 0 Loop time of 3.051 on 1 procs for 470 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.756747189 -528.757010703 -528.757010703 Force two-norm initial, final = 29.6567 29.3352 Force max component initial, final = 28.3668 28.9025 Final line search alpha, max atom move = 4.22348e-08 1.22069e-06 Iterations, force evaluations = 470 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4143 | 2.4143 | 2.4143 | 0.0 | 79.13 Neigh | 0.23832 | 0.23832 | 0.23832 | 0.0 | 7.81 Comm | 0.10889 | 0.10889 | 0.10889 | 0.0 | 3.57 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.0039663 | 0.0039663 | 0.0039663 | 0.0 | 0.13 Other | | 0.2854 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 738 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 : 599196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599196 -528.79677 -528.79677 -13632.896 -4043.4602 401.49829 -37256.726 -528.79677 0 599200 -528.79677 -528.79677 -13257.073 -3886.9001 540.51767 -36424.837 -528.79677 0 599300 -528.79684 -528.79684 -23037.823 -8545.8623 -2529.9868 -58037.619 -528.79684 0 599365 -528.79687 -528.79687 -13404.65 -3339.9 -198.47208 -36675.577 -528.79687 0 Loop time of 1.08161 on 1 procs for 169 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 = -528.796772497 -528.796873766 -528.796873766 Force two-norm initial, final = 29.8868 29.384 Force max component initial, final = 29.4491 28.9904 Final line search alpha, max atom move = 4.21071e-08 1.2207e-06 Iterations, force evaluations = 169 3622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86109 | 0.86109 | 0.86109 | 0.0 | 79.61 Neigh | 0.079521 | 0.079521 | 0.079521 | 0.0 | 7.35 Comm | 0.038522 | 0.038522 | 0.038522 | 0.0 | 3.56 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.0014091 | 0.0014091 | 0.0014091 | 0.0 | 0.13 Other | | 0.101 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 250 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 : 599365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599365 -528.81522 -528.81522 -13616.999 -3429.1351 -209.6442 -37212.217 -528.81522 0 599400 -528.81524 -528.81524 -383.27171 -6857.0841 13767.552 -8060.2826 -528.81524 0 599500 -528.82197 -528.82197 -19394.302 -4783.9679 -9521.5533 -43877.385 -528.82197 0 599600 -528.82199 -528.82199 -906.62042 -3977.7689 4350.4713 -3092.5637 -528.82199 0 599700 -528.822 -528.822 -15308.035 2433.808 -13621.693 -34736.219 -528.822 0 599800 -528.82201 -528.82201 -1999.0927 -21.159872 -545.03217 -5431.0862 -528.82201 0 599828 -528.82201 -528.82201 -195.15555 -104.31408 973.29253 -1454.4451 -528.82201 0 Loop time of 3.15633 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 = max force evaluations Energy initial, next-to-last, final = -528.8152227 -528.822009687 -528.822009692 Force two-norm initial, final = 29.8132 3.33408 Force max component initial, final = 29.4144 1.1519 Final line search alpha, max atom move = 2.11779e-07 2.43949e-07 Iterations, force evaluations = 463 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4968 | 2.4968 | 2.4968 | 0.0 | 79.11 Neigh | 0.23893 | 0.23893 | 0.23893 | 0.0 | 7.57 Comm | 0.11401 | 0.11401 | 0.11401 | 0.0 | 3.61 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.00 Modify | 0.0040076 | 0.0040076 | 0.0040076 | 0.0 | 0.13 Other | | 0.3024 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 706 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 : 599828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599828 -528.81803 -528.81803 -311.76826 -203.0124 1016.0167 -1748.3091 -528.81803 0 599900 -528.81804 -528.81804 -10862.859 -5748.2813 -1736.1424 -25104.155 -528.81804 0 600000 -528.81805 -528.81805 -3960.8438 -2272.1222 214.07967 -9824.489 -528.81805 0 600100 -528.81807 -528.81807 -13532.485 -4936.4517 -4691.3962 -30969.607 -528.81807 0 600200 -528.81809 -528.81809 -2309.7177 -1637.3654 871.56685 -6163.3547 -528.81809 0 600285 -528.8181 -528.8181 -993.06213 3900.1619 -3714.5199 -3164.8284 -528.8181 0 Loop time of 3.04858 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 = max force evaluations Energy initial, next-to-last, final = -528.818026477 -528.818099455 -528.818099478 Force two-norm initial, final = 3.43769 6.40497 Force max component initial, final = 1.384 3.08745 Final line search alpha, max atom move = 8.84656e-08 2.73133e-07 Iterations, force evaluations = 457 10020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4393 | 2.4393 | 2.4393 | 0.0 | 80.01 Neigh | 0.20994 | 0.20994 | 0.20994 | 0.0 | 6.89 Comm | 0.10767 | 0.10767 | 0.10767 | 0.0 | 3.53 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Modify | 0.0039165 | 0.0039165 | 0.0039165 | 0.0 | 0.13 Other | | 0.2877 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 657 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 : 600285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600285 -528.79218 -528.79218 -988.94243 3810.6675 -3617.3042 -3160.1906 -528.79218 0 600300 -528.79218 -528.79218 -13145.981 -4816.5765 -4508.9131 -30112.452 -528.79218 0 600400 -528.79218 -528.79218 -2075.1977 -2720.5022 2160.915 -5666.006 -528.79218 0 600500 -528.7922 -528.7922 -15745.59 1353.953 -12856.234 -35734.49 -528.7922 0 600600 -528.79222 -528.79222 -10795.246 -17391.06 10137.879 -25132.556 -528.79222 0 600688 -528.79223 -528.79223 -17230.383 -5255.6878 -7321.281 -39114.182 -528.79223 0 Loop time of 2.70538 on 1 procs for 403 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.792178522 -528.792227652 -528.792227652 Force two-norm initial, final = 6.31923 32.1888 Force max component initial, final = 3.01661 30.9638 Final line search alpha, max atom move = 3.94234e-08 1.2207e-06 Iterations, force evaluations = 403 8938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1557 | 2.1557 | 2.1557 | 0.0 | 79.68 Neigh | 0.19445 | 0.19445 | 0.19445 | 0.0 | 7.19 Comm | 0.096378 | 0.096378 | 0.096378 | 0.0 | 3.56 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.0033855 | 0.0033855 | 0.0033855 | 0.0 | 0.13 Other | | 0.2554 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 608 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 : 600688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600688 -528.7467 -528.7467 -17092.587 -5306.7756 -7170.0217 -38800.963 -528.7467 0 600700 -528.7467 -528.7467 -3388.9147 -789.62942 -866.70627 -8510.4086 -528.7467 0 600800 -528.74684 -528.74684 -1703.5269 -723.75917 342.27133 -4729.093 -528.74684 0 600900 -530.78468 -530.78468 -128038.23 -83259.989 -53055.11 -247799.59 -530.78468 0 600956 -530.78486 -530.78486 -65476.24 -104723.08 19700.408 -111406.04 -530.78486 0 Loop time of 1.71019 on 1 procs for 268 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.746697952 -530.784863319 -530.784863319 Force two-norm initial, final = 31.9278 131.839 Force max component initial, final = 30.7158 89.377 Final line search alpha, max atom move = 2.73158e-08 2.44141e-06 Iterations, force evaluations = 268 5495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.36 | 1.36 | 1.36 | 0.0 | 79.53 Neigh | 0.12412 | 0.12412 | 0.12412 | 0.0 | 7.26 Comm | 0.060905 | 0.060905 | 0.060905 | 0.0 | 3.56 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.0022147 | 0.0022147 | 0.0022147 | 0.0 | 0.13 Other | | 0.1629 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 382 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 : 600956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600956 -530.71521 -530.71521 -65151.767 -104727.45 19928.935 -110656.79 -530.71521 0 601000 -530.71603 -530.71603 -218600.21 -325064.79 122707.07 -453442.9 -530.71603 0 601100 -530.71806 -530.71806 -79848.606 -112035.12 14999.987 -142510.69 -530.71806 0 601101 -530.71806 -530.71806 -79848.589 -112035.11 14999.993 -142510.65 -530.71806 0 Loop time of 0.863273 on 1 procs for 145 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.715208036 -530.718055035 -530.718055035 Force two-norm initial, final = 131.219 146.58 Force max component initial, final = 87.8883 113.171 Final line search alpha, max atom move = 2.15728e-08 2.44141e-06 Iterations, force evaluations = 145 2887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69711 | 0.69711 | 0.69711 | 0.0 | 80.75 Neigh | 0.052953 | 0.052953 | 0.052953 | 0.0 | 6.13 Comm | 0.030303 | 0.030303 | 0.030303 | 0.0 | 3.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.13 Other | | 0.08175 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 168 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601101 -530.63715 -530.63715 -138562.62 -126245.62 -12462.097 -276980.16 -530.63715 0 601200 -530.6398 -530.6398 -3488.3024 -21184.144 -12082.526 22801.762 -530.6398 0 601300 -530.64063 -530.64063 -74983.25 -94056.898 4781.7862 -135674.64 -530.64063 0 601342 -530.6408 -530.6408 -76889.743 -90861.412 -113.83578 -139693.98 -530.6408 0 Loop time of 1.44709 on 1 procs for 241 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 = -530.637145189 -530.640803983 -530.640803983 Force two-norm initial, final = 245.937 137.606 Force max component initial, final = 219.962 110.929 Final line search alpha, max atom move = 2.20087e-08 2.44141e-06 Iterations, force evaluations = 241 4896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1792 | 1.1792 | 1.1792 | 0.0 | 81.49 Neigh | 0.076295 | 0.076295 | 0.076295 | 0.0 | 5.27 Comm | 0.050356 | 0.050356 | 0.050356 | 0.0 | 3.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.0018404 | 0.0018404 | 0.0018404 | 0.0 | 0.13 Other | | 0.1394 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 239 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601342 -530.55003 -530.55003 -38559.077 -81851.155 17803.043 -51629.12 -530.55003 0 601400 -530.55038 -530.55038 -75765.51 8048.0403 -104402.96 -130941.61 -530.55038 0 601500 -530.55178 -530.55178 -70691.268 39170.659 -132108.59 -119135.87 -530.55178 0 601600 -530.55236 -530.55236 -8205.7034 -5089.1682 -35944.299 16416.357 -530.55236 0 601700 -530.55384 -530.55384 -87794.57 -70205.587 -33013.402 -160164.72 -530.55384 0 601800 -530.55435 -530.55435 -259496.91 72255.367 -318285.58 -532460.52 -530.55435 0 601853 -530.55628 -530.55628 -62405.464 -103302.36 21978.65 -105892.68 -530.55628 0 Loop time of 2.9415 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.55003018 -530.5562767 -530.556276982 Force two-norm initial, final = 83.4844 128.204 Force max component initial, final = 64.9974 84.06 Final line search alpha, max atom move = 2.78571e-08 2.34167e-06 Iterations, force evaluations = 511 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4287 | 2.4287 | 2.4287 | 0.0 | 82.57 Neigh | 0.12242 | 0.12242 | 0.12242 | 0.0 | 4.16 Comm | 0.1004 | 0.1004 | 0.1004 | 0.0 | 3.41 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.0039504 | 0.0039504 | 0.0039504 | 0.0 | 0.13 Other | | 0.2859 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 381 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 : 601853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601853 -530.46833 -530.46833 -62149.343 -103569.82 22001.267 -104879.47 -530.46833 0 601900 -530.4685 -530.4685 -97542.893 -60121.603 -51316.669 -181190.41 -530.4685 0 602000 -530.46951 -530.46951 -97476.663 -88479.145 -21904.273 -182046.57 -530.46951 0 602022 -530.47 -530.47 -258709.88 73728.543 -318992.79 -530865.39 -530.47 0 Loop time of 0.974989 on 1 procs for 169 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.468330564 -530.46999717 -530.46999717 Force two-norm initial, final = 127.81 542.603 Force max component initial, final = 83.2608 421.387 Final line search alpha, max atom move = 1.15875e-08 4.88281e-06 Iterations, force evaluations = 169 3339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79532 | 0.79532 | 0.79532 | 0.0 | 81.57 Neigh | 0.051445 | 0.051445 | 0.051445 | 0.0 | 5.28 Comm | 0.034038 | 0.034038 | 0.034038 | 0.0 | 3.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.0012529 | 0.0012529 | 0.0012529 | 0.0 | 0.13 Other | | 0.0929 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 162 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 : 602022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602022 -530.38769 -530.38769 -258416.11 73602.602 -318981.84 -529869.1 -530.38769 0 602100 -530.38863 -530.38863 -28216.706 -10267.534 -46553.487 -27829.096 -530.38863 0 602200 -530.39013 -530.39013 -132449.51 -63119.161 -76149.698 -258079.67 -530.39013 0 602300 -530.39195 -530.39195 -139102.81 -119108.14 -23582.54 -274617.76 -530.39195 0 602400 -530.3936 -530.3936 -93813.214 -72678.811 -34507.394 -174253.44 -530.3936 0 602500 -530.40896 -530.40896 -152703.07 -31965.161 -120279.76 -305864.29 -530.40896 0 602539 -530.4091 -530.4091 -8841.1958 -31854.619 -5223.5899 10554.622 -530.4091 0 Loop time of 2.96658 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 = max force evaluations Energy initial, next-to-last, final = -530.387688554 -530.409095439 -530.409096077 Force two-norm initial, final = 541.974 29.6309 Force max component initial, final = 420.606 25.2762 Final line search alpha, max atom move = 3.55365e-07 8.98229e-06 Iterations, force evaluations = 517 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4547 | 2.4547 | 2.4547 | 0.0 | 82.75 Neigh | 0.11435 | 0.11435 | 0.11435 | 0.0 | 3.85 Comm | 0.10155 | 0.10155 | 0.10155 | 0.0 | 3.42 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.00 Modify | 0.003948 | 0.003948 | 0.003948 | 0.0 | 0.13 Other | | 0.2919 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 353 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 : 602539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602539 -530.33979 -530.33979 -8513.9692 -31787.173 -5208.5543 11453.82 -530.33979 0 602600 -530.34062 -530.34062 -24868.598 -74.734032 -50906.675 -23624.384 -530.34062 0 602700 -530.34169 -530.34169 -67820.913 -134556.33 53081.738 -121988.14 -530.34169 0 602800 -530.34216 -530.34216 -63589.387 -49666.499 -30837.302 -110264.36 -530.34216 0 602900 -530.40702 -530.40702 -48807.913 -35632.425 -17049.87 -93741.443 -530.40702 0 603000 -530.4071 -530.4071 -6137.3442 -11922.767 -7166.343 677.07757 -530.4071 0 603043 -530.40713 -530.40713 9118.1298 2482.4881 -9733.5855 34605.487 -530.40713 0 Loop time of 2.90108 on 1 procs for 504 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.339786954 -530.407130522 -530.407130991 Force two-norm initial, final = 29.7799 28.6669 Force max component initial, final = 25.2077 27.2912 Final line search alpha, max atom move = 1.81101e-07 4.94244e-06 Iterations, force evaluations = 504 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3887 | 2.3887 | 2.3887 | 0.0 | 82.34 Neigh | 0.1288 | 0.1288 | 0.1288 | 0.0 | 4.44 Comm | 0.099304 | 0.099304 | 0.099304 | 0.0 | 3.42 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.0037501 | 0.0037501 | 0.0037501 | 0.0 | 0.13 Other | | 0.2804 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 404 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 : 603043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603043 -530.35583 -530.35583 9394.978 2606.3378 -9721.6258 35300.222 -530.35583 0 603100 -530.35587 -530.35587 87.958947 -13044.652 -1066.8245 14375.354 -530.35587 0 603200 -532.98912 -532.98912 -1355696.9 -327982.4 -1585127 -2153981.4 -532.98912 0 603300 -532.99484 -532.99484 -170636.86 -61947.975 -96635.193 -353327.42 -532.99484 0 603400 -532.99602 -532.99602 -14425.433 -9864.5433 5284.9159 -38696.672 -532.99602 0 603500 -532.99604 -532.99604 -10343.9 -3512.468 -8585.9943 -18933.239 -532.99604 0 603545 -532.99605 -532.99605 -5884.7516 -1378.113 -7506.8533 -8769.2886 -532.99605 0 Loop time of 3.03406 on 1 procs for 502 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.355830926 -532.996051942 -532.996051942 Force two-norm initial, final = 29.2144 9.85926 Force max component initial, final = 27.8672 6.90462 Final line search alpha, max atom move = 8.8394e-08 6.10327e-07 Iterations, force evaluations = 502 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4474 | 2.4474 | 2.4474 | 0.0 | 80.66 Neigh | 0.18486 | 0.18486 | 0.18486 | 0.0 | 6.09 Comm | 0.10659 | 0.10659 | 0.10659 | 0.0 | 3.51 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.0039062 | 0.0039062 | 0.0039062 | 0.0 | 0.13 Other | | 0.2912 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 566 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 : 603545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603545 -509.64056 -509.64056 41364174 72277.151 98828982 25191264 -509.64056 0 603600 -529.66803 -529.66803 -309849.28 -207278.91 -55529.034 -666739.9 -529.66803 0 603700 -529.66896 -529.66896 -201374.8 -191783.3 17914.409 -430255.52 -529.66896 0 603800 -529.67164 -529.67164 -18064.587 -13016.744 -19798.482 -21378.537 -529.67164 0 603900 -529.67211 -529.67211 -39392.874 -70509.924 23330.477 -70999.174 -529.67211 0 604000 -529.68002 -529.68002 -49801.813 -26629.927 -29486.703 -93288.809 -529.68002 0 604100 -529.68037 -529.68037 -69350.05 -45092.121 -25378.941 -137579.09 -529.68037 0 604110 -529.68038 -529.68038 -100988.95 -56245.674 -39112.348 -207608.82 -529.68038 0 Loop time of 3.41803 on 1 procs for 565 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -509.640557112 -529.680380283 -529.680380309 Force two-norm initial, final = 80687.4 175.904 Force max component initial, final = 77854.4 164.091 Final line search alpha, max atom move = 5.58064e-07 9.1573e-05 Iterations, force evaluations = 565 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.766 | 2.766 | 2.766 | 0.0 | 80.92 Neigh | 0.17323 | 0.17323 | 0.17323 | 0.0 | 5.07 Comm | 0.12287 | 0.12287 | 0.12287 | 0.0 | 3.59 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.00 Modify | 0.0045655 | 0.0045655 | 0.0045655 | 0.0 | 0.13 Other | | 0.3512 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 475 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 : 604110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604110 -529.66322 -529.66322 -100959.66 -56320.514 -39132.688 -207425.77 -529.66322 0 604200 -529.66339 -529.66339 -23277.828 -24433.378 -9298.0915 -36102.016 -529.66339 0 604300 -529.66375 -529.66375 -71148.797 -40130.206 -31581.619 -141734.57 -529.66375 0 604400 -529.66413 -529.66413 -35857.164 -23575.168 -20148.833 -63847.49 -529.66413 0 604500 -530.99346 -530.99346 -1761744.3 -1696542.4 378916.07 -3967606.6 -530.99346 0 604600 -532.28712 -532.28712 -400739.33 165945.72 -198227.82 -1169935.9 -532.28712 0 604692 -532.302 -532.302 -408.17866 4045.521 -6608.1662 1338.1092 -532.302 0 Loop time of 3.36827 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.663218045 -532.301996512 -532.301996993 Force two-norm initial, final = 175.785 13.4863 Force max component initial, final = 163.929 5.21922 Final line search alpha, max atom move = 1.14917e-07 5.99778e-07 Iterations, force evaluations = 582 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.703 | 2.703 | 2.703 | 0.0 | 80.25 Neigh | 0.20133 | 0.20133 | 0.20133 | 0.0 | 5.98 Comm | 0.11958 | 0.11958 | 0.11958 | 0.0 | 3.55 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.004401 | 0.004401 | 0.004401 | 0.0 | 0.13 Other | | 0.3398 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 569 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 : 604692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604692 -529.4064 -529.4064 -495952.31 -147725.06 -218752.93 -1121378.9 -529.4064 0 604700 -529.42566 -529.42566 12545553 5451288 4496058.2 27689312 -529.42566 0 604800 -529.75149 -529.75149 -20871.788 28648.06 -54021.031 -37242.392 -529.75149 0 604900 -529.75177 -529.75177 -62042.488 -44963.556 -12126.158 -129037.75 -529.75177 0 605000 -529.75187 -529.75187 -16202.254 -9581.5514 -12799.088 -26226.123 -529.75187 0 605100 -529.75193 -529.75193 -58300.011 -37032.109 -18119.874 -119748.05 -529.75193 0 605200 -529.752 -529.752 -16497.213 -9677.8316 -12918.012 -26895.794 -529.752 0 605230 -529.75201 -529.75201 -5222.0186 -5762.306 -7880.8774 -2022.8722 -529.75201 0 Loop time of 2.98738 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.40640103 -529.752013312 -529.752013358 Force two-norm initial, final = 956.197 8.35315 Force max component initial, final = 884.794 6.21787 Final line search alpha, max atom move = 6.49515e-08 4.0386e-07 Iterations, force evaluations = 538 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4005 | 2.4005 | 2.4005 | 0.0 | 80.35 Neigh | 0.18288 | 0.18288 | 0.18288 | 0.0 | 6.12 Comm | 0.10687 | 0.10687 | 0.10687 | 0.0 | 3.58 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.0038767 | 0.0038767 | 0.0038767 | 0.0 | 0.13 Other | | 0.2932 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 565 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 : 605230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605230 -524.65697 -524.65697 39042370 12480826 16853523 87792762 -524.65697 0 605300 -529.2409 -529.2409 -9241.9682 -9655.4824 -7009.4797 -11060.943 -529.2409 0 605400 -529.24108 -529.24108 -2030.9848 542.52983 -11666.631 5031.1466 -529.24108 0 605500 -529.24115 -529.24115 -47972.295 -27138.357 -19531.404 -97247.125 -529.24115 0 605600 -529.24174 -529.24174 -4381.3307 -22642.378 10846.336 -1347.9502 -529.24174 0 605700 -529.24197 -529.24197 223456.01 -11885.876 181689.48 500564.44 -529.24197 0 605790 -529.24227 -529.24227 -11779.704 -6328.0137 -11802.951 -17208.147 -529.24227 0 Loop time of 3.25187 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 = max force evaluations Energy initial, next-to-last, final = -524.656974682 -529.242270934 -529.242270935 Force two-norm initial, final = 72311.4 18.22 Force max component initial, final = 69266.3 13.5735 Final line search alpha, max atom move = 8.92847e-08 1.21191e-06 Iterations, force evaluations = 560 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6297 | 2.6297 | 2.6297 | 0.0 | 80.87 Neigh | 0.16437 | 0.16437 | 0.16437 | 0.0 | 5.05 Comm | 0.1159 | 0.1159 | 0.1159 | 0.0 | 3.56 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.0046887 | 0.0046887 | 0.0046887 | 0.0 | 0.14 Other | | 0.3371 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 469 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 : 605790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605790 -529.72897 -529.72897 -1856.3803 -2967.9263 -7379.0512 4777.8367 -529.72897 0 605800 -529.72897 -529.72897 -7745.9154 -6009.2018 -8889.2295 -8339.3148 -529.72897 0 605900 -529.73265 -529.73265 -16962.723 -18611.842 -602.1441 -31674.184 -529.73265 0 606000 -529.73283 -529.73283 -3599.6898 -24242.767 15574.353 -2130.6561 -529.73283 0 606100 -529.73293 -529.73293 4516.1355 -31621.505 30717.168 14452.743 -529.73293 0 606200 -529.73364 -529.73364 -39229.232 -21258.537 -14261.539 -82167.622 -529.73364 0 606300 -529.73369 -529.73369 -33175.181 -18849.438 -12653.574 -68022.53 -529.73369 0 606325 -529.73371 -529.73371 -13034.528 -10293.906 -5215.9826 -23593.696 -529.73371 0 Loop time of 3.4122 on 1 procs for 535 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.728970903 -529.733709828 -529.733709906 Force two-norm initial, final = 8.63991 21.4859 Force max component initial, final = 5.82108 18.5918 Final line search alpha, max atom move = 3.12557e-07 5.81099e-06 Iterations, force evaluations = 535 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7805 | 2.7805 | 2.7805 | 0.0 | 81.49 Neigh | 0.14573 | 0.14573 | 0.14573 | 0.0 | 4.27 Comm | 0.12049 | 0.12049 | 0.12049 | 0.0 | 3.53 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.0048065 | 0.0048065 | 0.0048065 | 0.0 | 0.14 Other | | 0.3606 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 394 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 : 606325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606325 -529.78753 -529.78753 -13217.828 -10370.025 -5245.1307 -24038.328 -529.78753 0 606400 -529.78766 -529.78766 -38084.158 -25402.699 -9560.3666 -79289.408 -529.78766 0 606500 -529.78769 -529.78769 -69359.285 -42834.89 -16535.121 -148707.84 -529.78769 0 606600 -529.78776 -529.78776 -15959.753 -13183.515 -4366.7054 -30329.038 -529.78776 0 606700 -529.78782 -529.78782 -444.93284 -2424.827 -3041.6317 4131.6602 -529.78782 0 606800 -529.78934 -529.78934 -10355.131 -17770.484 6553.5625 -19848.473 -529.78934 0 606862 -529.78936 -529.78936 -10617.077 -8569.9982 -3369.9932 -19911.239 -529.78936 0 Loop time of 3.03933 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.787532531 -529.789363677 -529.789363703 Force two-norm initial, final = 21.8185 17.9329 Force max component initial, final = 18.9466 15.6849 Final line search alpha, max atom move = 7.36103e-07 1.15457e-05 Iterations, force evaluations = 537 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4489 | 2.4489 | 2.4489 | 0.0 | 80.57 Neigh | 0.16695 | 0.16695 | 0.16695 | 0.0 | 5.49 Comm | 0.11027 | 0.11027 | 0.11027 | 0.0 | 3.63 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.0040791 | 0.0040791 | 0.0040791 | 0.0 | 0.13 Other | | 0.309 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 490 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 : 606862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606862 -529.86073 -529.86073 -10747.871 -8471.2457 -3379.3089 -20393.058 -529.86073 0 606900 -529.86076 -529.86076 -3366.2409 -5640.7355 -312.96182 -4145.0255 -529.86076 0 607000 -529.86078 -529.86078 -15719.877 -16889.066 1334.5206 -31605.085 -529.86078 0 607100 -529.86081 -529.86081 -14185.236 -7806.2961 -6760.9128 -27988.5 -529.86081 0 607200 -529.86086 -529.86086 -9724.069 -8642.1764 -2228.6044 -18301.426 -529.86086 0 607300 -529.8611 -529.8611 -3491.1258 -4142.7784 -1676.1604 -4654.4387 -529.8611 0 607374 -529.86114 -529.86114 -6779.3556 -4267.9401 -4167.9428 -11902.184 -529.86114 0 Loop time of 3.02855 on 1 procs for 512 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.860734857 -529.861143022 -529.861143064 Force two-norm initial, final = 18.2414 11.1713 Force max component initial, final = 16.0666 9.37585 Final line search alpha, max atom move = 1.12864e-07 1.05819e-06 Iterations, force evaluations = 512 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4555 | 2.4555 | 2.4555 | 0.0 | 81.08 Neigh | 0.15598 | 0.15598 | 0.15598 | 0.0 | 5.15 Comm | 0.10816 | 0.10816 | 0.10816 | 0.0 | 3.57 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.0040734 | 0.0040734 | 0.0040734 | 0.0 | 0.13 Other | | 0.3047 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 468 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 : 607374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607374 -529.94394 -529.94394 -6801.6513 -3890.4854 -4136.2356 -12378.233 -529.94394 0 607400 -529.94492 -529.94492 -13442.997 -12546.377 764.25279 -28546.867 -529.94492 0 607500 -529.94497 -529.94497 -5122.8492 -4407.9815 -1132.083 -9828.4829 -529.94497 0 607600 -529.94499 -529.94499 -752.8722 -2150.5962 86.645854 -194.66625 -529.94499 0 607667 -529.94504 -529.94504 -3186.3019 -3702.7559 -146.13417 -5710.0155 -529.94504 0 Loop time of 1.8953 on 1 procs for 293 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.943936793 -529.945042466 -529.945042466 Force two-norm initial, final = 11.4037 6.84287 Force max component initial, final = 9.75121 4.4964 Final line search alpha, max atom move = 1.35742e-07 6.10351e-07 Iterations, force evaluations = 293 5626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5157 | 1.5157 | 1.5157 | 0.0 | 79.97 Neigh | 0.1099 | 0.1099 | 0.1099 | 0.0 | 5.80 Comm | 0.068698 | 0.068698 | 0.068698 | 0.0 | 3.62 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.0026193 | 0.0026193 | 0.0026193 | 0.0 | 0.14 Other | | 0.1983 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 308 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 : 607667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607667 -526.32052 -526.32052 -7157120.1 -4756168.9 -396725.09 -16318466 -526.32052 0 607700 -526.77858 -526.77858 201890.67 214004.1 -69088.229 460756.15 -526.77858 0 607800 -526.7848 -526.7848 -5908.827 -10689.208 6167.8777 -13205.151 -526.7848 0 607900 -526.78486 -526.78486 -31246.139 -15900.089 -8922.3152 -68916.012 -526.78486 0 608000 -526.78488 -526.78488 -9267.3328 -9558.2959 2233.8297 -20477.532 -526.78488 0 608100 -526.7849 -526.7849 -11003.125 -5693.6258 -3461.6728 -23854.077 -526.7849 0 608176 -526.7849 -526.7849 -1246.3963 -892.4504 -675.97329 -2170.7651 -526.7849 0 Loop time of 3.34168 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 = max force evaluations Energy initial, next-to-last, final = -526.320523873 -526.784898118 -526.784898124 Force two-norm initial, final = 14049.4 4.35297 Force max component initial, final = 12851.7 2.91527 Final line search alpha, max atom move = 1.52087e-07 4.43374e-07 Iterations, force evaluations = 509 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6123 | 2.6123 | 2.6123 | 0.0 | 78.17 Neigh | 0.26717 | 0.26717 | 0.26717 | 0.0 | 7.99 Comm | 0.12402 | 0.12402 | 0.12402 | 0.0 | 3.71 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.0044582 | 0.0044582 | 0.0044582 | 0.0 | 0.13 Other | | 0.3336 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 782 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 : 608176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608176 -530.12016 -530.12016 4047.6162 2848.2519 -652.7561 9947.3528 -530.12016 0 608200 -530.12016 -530.12016 3042.971 926.13112 503.85432 7698.9277 -530.12016 0 608300 -530.1202 -530.1202 -13941.856 -6513.062 -5385.5441 -29926.961 -530.1202 0 608400 -530.12021 -530.12021 -5484.8925 -1543.7097 -3765.1993 -11145.769 -530.12021 0 608500 -530.12021 -530.12021 -43.798421 -1365.5185 450.54443 783.5788 -530.12021 0 608600 -530.12022 -530.12022 337.50528 -186.84768 -470.92892 1670.2924 -530.12022 0 608612 -530.12022 -530.12022 -3469.2857 -1541.78 -2127.7846 -6738.2926 -530.12022 0 Loop time of 3.03525 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 = -530.120156334 -530.12022217 -530.12022217 Force two-norm initial, final = 8.24347 6.46959 Force max component initial, final = 7.83397 5.30663 Final line search alpha, max atom move = 1.15015e-07 6.1034e-07 Iterations, force evaluations = 436 9225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4232 | 2.4232 | 2.4232 | 0.0 | 79.84 Neigh | 0.18644 | 0.18644 | 0.18644 | 0.0 | 6.14 Comm | 0.11048 | 0.11048 | 0.11048 | 0.0 | 3.64 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.0041454 | 0.0041454 | 0.0041454 | 0.0 | 0.14 Other | | 0.3109 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 536 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 : 608612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608612 -530.20028 -530.20028 -3815.5558 -1534.1627 -2313.2895 -7599.2151 -530.20028 0 608700 -530.20031 -530.20031 293.57232 7397.0685 -8361.805 1845.4534 -530.20031 0 608800 -530.20031 -530.20031 -2701.4445 -471.81212 -2519.5761 -5112.9453 -530.20031 0 608900 -530.20033 -530.20033 -2440.6908 -3296.11 664.11825 -4690.0807 -530.20033 0 609000 -530.20229 -530.20229 -38198.702 -55439.197 27445.361 -86602.272 -530.20229 0 609096 -530.20233 -530.20233 -2244.8124 -3332.2282 1830.1304 -5232.3395 -530.20233 0 Loop time of 3.44523 on 1 procs for 484 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 = -530.200281547 -530.202326611 -530.202326611 Force two-norm initial, final = 7.10258 6.29788 Force max component initial, final = 5.98467 4.11925 Final line search alpha, max atom move = 1.4817e-07 6.10352e-07 Iterations, force evaluations = 484 9907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6955 | 2.6955 | 2.6955 | 0.0 | 78.24 Neigh | 0.25255 | 0.25255 | 0.25255 | 0.0 | 7.33 Comm | 0.13152 | 0.13152 | 0.13152 | 0.0 | 3.82 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.0047638 | 0.0047638 | 0.0047638 | 0.0 | 0.14 Other | | 0.3608 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 692 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609096 -531.02142 -531.02142 -2896017 -1932908 -158888.82 -6596254.3 -531.02142 0 609100 -531.06499 -531.06499 -648615.22 -182921.69 -205685.81 -1557238.2 -531.06499 0 609200 -531.218 -531.218 -400968.73 -243812.02 -65498.378 -893595.8 -531.218 0 609300 -531.21825 -531.21825 3578.1125 2391.8074 1097.5148 7245.0153 -531.21825 0 609315 -531.21825 -531.21825 -9606.3237 -4612.2372 -2192.9 -22013.834 -531.21825 0 Loop time of 1.35223 on 1 procs for 219 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.021417135 -531.218251001 -531.218251001 Force two-norm initial, final = 5554.8 20.0478 Force max component initial, final = 5194.01 17.3345 Final line search alpha, max atom move = 7.04205e-08 1.2207e-06 Iterations, force evaluations = 219 4090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0583 | 1.0583 | 1.0583 | 0.0 | 78.27 Neigh | 0.10457 | 0.10457 | 0.10457 | 0.0 | 7.73 Comm | 0.050315 | 0.050315 | 0.050315 | 0.0 | 3.72 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.0017507 | 0.0017507 | 0.0017507 | 0.0 | 0.13 Other | | 0.1372 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 310 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 : 609315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609315 -530.31104 -530.31104 2615.2925 3781.1071 -1496.3542 5561.1245 -530.31104 0 609363 -530.31104 -530.31104 -3006.8238 -1324.1741 -755.25458 -6941.0426 -530.31104 0 Loop time of 0.331785 on 1 procs for 48 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.311035479 -530.311036186 -530.311036186 Force two-norm initial, final = 5.70885 6.263 Force max component initial, final = 4.37889 5.46545 Final line search alpha, max atom move = 1.11671e-07 6.10332e-07 Iterations, force evaluations = 48 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25415 | 0.25415 | 0.25415 | 0.0 | 76.60 Neigh | 0.031924 | 0.031924 | 0.031924 | 0.0 | 9.62 Comm | 0.012593 | 0.012593 | 0.012593 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.14 Other | | 0.03267 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 94 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 : 609363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609363 -530.33171 -530.33171 -3224.4596 -1360.041 -820.69238 -7492.6453 -530.33171 0 609370 -530.33171 -530.33171 -2941.7047 -1227.4226 -731.24457 -6866.4467 -530.33171 0 Loop time of 0.0487411 on 1 procs for 7 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.331709405 -530.331709407 -530.331709407 Force two-norm initial, final = 6.67006 6.18101 Force max component initial, final = 5.89979 5.40672 Final line search alpha, max atom move = 1.12888e-07 6.10352e-07 Iterations, force evaluations = 7 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036916 | 0.036916 | 0.036916 | 0.0 | 75.74 Neigh | 0.0049369 | 0.0049369 | 0.0049369 | 0.0 | 10.13 Comm | 0.0019238 | 0.0019238 | 0.0019238 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.13 Other | | 0.004902 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3442 ave 3442 max 3442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 14 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 : 609370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609370 -530.327 -530.327 -3055.557 -1289.3102 -740.4284 -7136.9323 -530.327 0 609400 -530.327 -530.327 -12350.369 -5576.7724 -3758.8173 -27715.516 -530.327 0 609425 -530.327 -530.327 -2916.0581 -1155.7803 -770.23435 -6822.1596 -530.327 0 Loop time of 0.400984 on 1 procs for 55 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.326997897 -530.326998636 -530.326998636 Force two-norm initial, final = 6.37692 6.13856 Force max component initial, final = 5.6197 5.37185 Final line search alpha, max atom move = 1.1362e-07 6.10351e-07 Iterations, force evaluations = 55 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30613 | 0.30613 | 0.30613 | 0.0 | 76.34 Neigh | 0.038591 | 0.038591 | 0.038591 | 0.0 | 9.62 Comm | 0.015379 | 0.015379 | 0.015379 | 0.0 | 3.84 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.14 Other | | 0.04028 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3470 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 110 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 : 609425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609425 -530.29676 -530.29676 -2905.5493 -1234.4097 -721.04653 -6761.1915 -530.29676 0 609434 -530.29676 -530.29676 -2981.4661 -1265.224 -747.37013 -6931.8043 -530.29676 0 Loop time of 0.0549669 on 1 procs for 9 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.296757686 -530.296757809 -530.296757809 Force two-norm initial, final = 6.08585 6.21313 Force max component initial, final = 5.32384 5.45818 Final line search alpha, max atom move = 1.11823e-07 6.10351e-07 Iterations, force evaluations = 9 185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042208 | 0.042208 | 0.042208 | 0.0 | 76.79 Neigh | 0.0054185 | 0.0054185 | 0.0054185 | 0.0 | 9.86 Comm | 0.0021088 | 0.0021088 | 0.0021088 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.11 Other | | 0.005171 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 18 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 : 609434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609434 -518.20168 -518.20168 20466254 6492003 8814605.8 46092153 -518.20168 0 609500 -521.96163 -521.96163 95275.321 14313.964 58908.871 212603.13 -521.96163 0 609600 -528.6078 -528.6078 -24948.551 -8532.2793 -8647.0377 -57666.337 -528.6078 0 609638 -528.60781 -528.60781 -12917.833 -2615.0025 -5059.5287 -31078.969 -528.60781 0 Loop time of 1.14568 on 1 procs for 204 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 = -518.201675826 -528.607805512 -528.607805512 Force two-norm initial, final = 39478.6 25.7046 Force max component initial, final = 36293.5 24.4808 Final line search alpha, max atom move = 4.98636e-08 1.2207e-06 Iterations, force evaluations = 204 3891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89619 | 0.89619 | 0.89619 | 0.0 | 78.22 Neigh | 0.0951 | 0.0951 | 0.0951 | 0.0 | 8.30 Comm | 0.042677 | 0.042677 | 0.042677 | 0.0 | 3.73 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.0014913 | 0.0014913 | 0.0014913 | 0.0 | 0.13 Other | | 0.1102 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 310 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 : 609638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609638 -527.30693 -527.30693 4704716.2 1328676.8 2034944.1 10750528 -527.30693 0 609700 -527.83013 -527.83013 -28888.402 -10978.337 -8924.4868 -66762.383 -527.83013 0 609800 -527.83016 -527.83016 -15879.548 -4157.5251 -5762.6339 -37718.484 -527.83016 0 609900 -531.85581 -531.85581 -20981.471 65210.307 -94865.007 -33289.711 -531.85581 0 610000 -531.85594 -531.85594 -33817.003 -19806.597 -18343.476 -63300.937 -531.85594 0 610100 -531.85605 -531.85605 -42036.722 -12360.191 -32500.049 -81249.928 -531.85605 0 610122 -531.85605 -531.85605 6991.4107 1211.7999 -7394.745 27157.177 -531.85605 0 Loop time of 2.92757 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 = max force evaluations Energy initial, next-to-last, final = -527.306930836 -531.856053258 -531.856053546 Force two-norm initial, final = 9141.21 22.5563 Force max component initial, final = 8472.5 21.4655 Final line search alpha, max atom move = 2.36122e-07 5.06848e-06 Iterations, force evaluations = 484 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3387 | 2.3387 | 2.3387 | 0.0 | 79.89 Neigh | 0.18971 | 0.18971 | 0.18971 | 0.0 | 6.48 Comm | 0.10673 | 0.10673 | 0.10673 | 0.0 | 3.65 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.0038428 | 0.0038428 | 0.0038428 | 0.0 | 0.13 Other | | 0.2885 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 616 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 : 610122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610122 -530.72117 -530.72117 7507.952 1296.1543 -7137.3935 28365.095 -530.72117 0 610200 -530.72127 -530.72127 -59944.347 -48352.695 -10038.925 -121441.42 -530.72127 0 610271 -530.72143 -530.72143 -21199.829 -32478.245 4327.9494 -35449.192 -530.72143 0 Loop time of 0.892064 on 1 procs for 149 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.721165542 -530.721431972 -530.721431972 Force two-norm initial, final = 23.394 38.5803 Force max component initial, final = 22.4067 28.0015 Final line search alpha, max atom move = 4.35939e-08 1.2207e-06 Iterations, force evaluations = 149 3079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73694 | 0.73694 | 0.73694 | 0.0 | 82.61 Neigh | 0.033711 | 0.033711 | 0.033711 | 0.0 | 3.78 Comm | 0.030923 | 0.030923 | 0.030923 | 0.0 | 3.47 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.14 Other | | 0.08926 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 102 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610271 -530.62576 -530.62576 -20796.94 -32531.884 4510.6006 -34369.538 -530.62576 0 610300 -530.62578 -530.62578 -71441.112 -38203.109 -29861.628 -146258.6 -530.62578 0 610400 -530.62595 -530.62595 -26124.899 -14498.984 -17821.617 -46054.097 -530.62595 0 610500 -530.62599 -530.62599 -763.59858 -9385.4412 -2714.8539 9809.4993 -530.62599 0 610600 -530.62624 -530.62624 -21957.866 -26970.648 -1486.5088 -37416.441 -530.62624 0 610700 -530.62643 -530.62643 -20314.746 -23557.556 -3592.0672 -33794.614 -530.62643 0 610752 -530.62645 -530.62645 -25820.703 -16584.799 -15179.265 -45698.046 -530.62645 0 Loop time of 2.89362 on 1 procs for 481 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.625762184 -530.626448537 -530.626448773 Force two-norm initial, final = 38.0027 40.9895 Force max component initial, final = 27.1489 36.0935 Final line search alpha, max atom move = 2.57508e-08 9.29438e-07 Iterations, force evaluations = 481 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3825 | 2.3825 | 2.3825 | 0.0 | 82.34 Neigh | 0.11813 | 0.11813 | 0.11813 | 0.0 | 4.08 Comm | 0.10089 | 0.10089 | 0.10089 | 0.0 | 3.49 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.00 Modify | 0.0039046 | 0.0039046 | 0.0039046 | 0.0 | 0.13 Other | | 0.2881 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 372 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 : 610752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610752 -530.52717 -530.52717 -25554.414 -16858.313 -15137.898 -44667.031 -530.52717 0 610800 -530.52719 -530.52719 -45855.271 -25793.313 -22206.2 -89566.299 -530.52719 0 610900 -530.52726 -530.52726 -8745.7221 -9539.0678 -9136.5964 -7561.502 -530.52726 0 611000 -530.52728 -530.52728 -8743.2863 -9533.2781 -9130.7212 -7565.8597 -530.52728 0 611100 -530.5273 -530.5273 -8741.0086 -9527.7227 -9125.0775 -7570.2256 -530.5273 0 611200 -530.53765 -530.53765 -6343.8142 -8249.3836 -1530.0071 -9252.0518 -530.53765 0 611212 -530.53765 -530.53765 -19528.903 -10678.552 -9577.1559 -38331.001 -530.53765 0 Loop time of 2.89627 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 = max force evaluations Energy initial, next-to-last, final = -530.527166381 -530.537650823 -530.537650846 Force two-norm initial, final = 40.333 33.0115 Force max component initial, final = 35.2799 30.2065 Final line search alpha, max atom move = 3.43406e-07 1.03731e-05 Iterations, force evaluations = 460 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3607 | 2.3607 | 2.3607 | 0.0 | 81.51 Neigh | 0.14662 | 0.14662 | 0.14662 | 0.0 | 5.06 Comm | 0.10176 | 0.10176 | 0.10176 | 0.0 | 3.51 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.00 Modify | 0.0037823 | 0.0037823 | 0.0037823 | 0.0 | 0.13 Other | | 0.2833 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 465 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 : 611212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611212 -530.44159 -530.44159 -19310.202 -10931.639 -9620.7043 -37378.264 -530.44159 0 611300 -530.44167 -530.44167 -23297.45 -11645.652 -12002.216 -46244.483 -530.44167 0 611400 -530.44168 -530.44168 -6227.7417 -966.30736 -9317.3205 -8399.5973 -530.44168 0 611467 -530.4417 -530.4417 -49890.586 -27035.403 -17402.261 -105234.09 -530.4417 0 Loop time of 1.54521 on 1 procs for 255 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 = -530.441592676 -530.441703896 -530.441703896 Force two-norm initial, final = 32.3923 88.2367 Force max component initial, final = 29.4685 82.9621 Final line search alpha, max atom move = 1.71724e-09 1.42466e-07 Iterations, force evaluations = 255 5368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2659 | 1.2659 | 1.2659 | 0.0 | 81.93 Neigh | 0.072059 | 0.072059 | 0.072059 | 0.0 | 4.66 Comm | 0.054295 | 0.054295 | 0.054295 | 0.0 | 3.51 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.0020676 | 0.0020676 | 0.0020676 | 0.0 | 0.13 Other | | 0.1508 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 224 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 : 611467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611467 -530.35642 -530.35642 -49651.55 -27109.372 -17463.196 -104382.08 -530.35642 0 611500 -530.35643 -530.35643 -2896.2439 -11830.747 4239.6636 -1097.648 -530.35643 0 611592 -530.3565 -530.3565 -12798.361 -7959.246 -7606.6408 -22829.197 -530.3565 0 Loop time of 0.795165 on 1 procs for 125 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -530.356420541 -530.356504297 -530.356504297 Force two-norm initial, final = 87.6278 20.5936 Force max component initial, final = 82.291 17.9973 Final line search alpha, max atom move = 1.02684e-07 1.84803e-06 Iterations, force evaluations = 125 2624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65098 | 0.65098 | 0.65098 | 0.0 | 81.87 Neigh | 0.034314 | 0.034314 | 0.034314 | 0.0 | 4.32 Comm | 0.028196 | 0.028196 | 0.028196 | 0.0 | 3.55 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.14 Other | | 0.08056 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 104 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 : 611592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611592 -530.43632 -530.43632 -13056.557 -7996.3458 -7506.313 -23667.012 -530.43632 0 611600 -530.43632 -530.43632 -22583.032 -15122.576 -7789.7382 -44836.783 -530.43632 0 611700 -530.43647 -530.43647 -17987.274 -10795.094 -8423.8836 -34742.845 -530.43647 0 611800 -530.4365 -530.4365 -5864.2984 -9699.4055 177.64 -8071.1296 -530.4365 0 611900 -530.43654 -530.43654 -24130.032 -12371.478 -11646.851 -48371.767 -530.43654 0 612000 -530.43664 -530.43664 -2385.7383 -3987.7733 -2774.6057 -394.83586 -530.43664 0 612061 -530.43666 -530.43666 1372.1751 -6030.4094 2352.3593 7794.5753 -530.43666 0 Loop time of 3.09548 on 1 procs for 469 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.436318678 -530.436656472 -530.436656564 Force two-norm initial, final = 21.159 9.08274 Force max component initial, final = 18.6579 6.14418 Final line search alpha, max atom move = 3.69516e-07 2.27037e-06 Iterations, force evaluations = 469 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5212 | 2.5212 | 2.5212 | 0.0 | 81.45 Neigh | 0.14401 | 0.14401 | 0.14401 | 0.0 | 4.65 Comm | 0.11017 | 0.11017 | 0.11017 | 0.0 | 3.56 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.0040309 | 0.0040309 | 0.0040309 | 0.0 | 0.13 Other | | 0.316 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 421 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 : 612061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612061 -530.37578 -530.37578 1670.0447 -5900.359 2349.246 8561.247 -530.37578 0 612100 -530.3758 -530.3758 -13159.594 -8093.5929 -7244.241 -24140.949 -530.3758 0 612200 -530.37599 -530.37599 -21441.961 -11139.92 -10551.356 -42634.606 -530.37599 0 612300 -530.37603 -530.37603 -21608.073 -19552.825 -1971.7269 -43299.667 -530.37603 0 612400 -530.3761 -530.3761 -6911.5519 -5172.7962 -4950.8667 -10610.993 -530.3761 0 612500 -530.37612 -530.37612 -1528.444 -5461.8533 -324.34555 1200.867 -530.37612 0 612532 -530.37613 -530.37613 -6789.4455 -5340.5733 -4653.5575 -10374.206 -530.37613 0 Loop time of 2.88295 on 1 procs for 471 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.375781672 -530.37612691 -530.37612711 Force two-norm initial, final = 9.45172 10.3719 Force max component initial, final = 6.74868 8.17689 Final line search alpha, max atom move = 2.06667e-08 1.6899e-07 Iterations, force evaluations = 471 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3523 | 2.3523 | 2.3523 | 0.0 | 81.59 Neigh | 0.143 | 0.143 | 0.143 | 0.0 | 4.96 Comm | 0.10193 | 0.10193 | 0.10193 | 0.0 | 3.54 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.0037274 | 0.0037274 | 0.0037274 | 0.0 | 0.13 Other | | 0.2819 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 451 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 : 612532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612532 -530.33436 -530.33436 -6606.5036 -5295.8794 -4664.8737 -9858.7578 -530.33436 0 612600 -530.33469 -530.33469 -5646.983 -8235.9742 -539.2297 -8165.7451 -530.33469 0 612700 -530.33473 -530.33473 860.34515 2251.3533 -6090.7952 6420.4773 -530.33473 0 612800 -530.33478 -530.33478 -12018.35 -6498.4571 -7330.3208 -22226.271 -530.33478 0 612900 -530.3348 -530.3348 -23235.965 -9642.7224 -13053.34 -47011.833 -530.3348 0 613000 -530.33481 -530.33481 -13851.783 -9669.2252 -5508.1183 -26378.005 -530.33481 0 613006 -530.33481 -530.33481 -11404.838 -6698.1079 -6609.5861 -20906.82 -530.33481 0 Loop time of 2.95484 on 1 procs for 474 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.33436449 -530.334805679 -530.334805709 Force two-norm initial, final = 10.0462 18.6967 Force max component initial, final = 7.77082 16.4767 Final line search alpha, max atom move = 8.52336e-08 1.40437e-06 Iterations, force evaluations = 474 10023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4162 | 2.4162 | 2.4162 | 0.0 | 81.77 Neigh | 0.13643 | 0.13643 | 0.13643 | 0.0 | 4.62 Comm | 0.10416 | 0.10416 | 0.10416 | 0.0 | 3.53 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.0038493 | 0.0038493 | 0.0038493 | 0.0 | 0.13 Other | | 0.294 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 420 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 : 613006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613006 -530.31028 -530.31028 -11361.455 -6802.9306 -6631.7129 -20649.722 -530.31028 0 613100 -530.31031 -530.31031 -23.818834 -5241.3514 868.52195 4301.373 -530.31031 0 613200 -530.31033 -530.31033 -2166.396 -7894.1528 1904.7014 -509.73671 -530.31033 0 613300 -530.31034 -530.31034 -2242.443 -3813.0063 -2342.4564 -571.86626 -530.31034 0 613400 -530.31041 -530.31041 -63169.052 -39918.129 -13836.39 -135752.64 -530.31041 0 613476 -530.31043 -530.31043 -6362.9588 -7742.8371 -1507.9761 -9838.0633 -530.31043 0 Loop time of 3.5087 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 = max force evaluations Energy initial, next-to-last, final = -530.310275119 -530.310425837 -530.310426127 Force two-norm initial, final = 18.5485 10.5866 Force max component initial, final = 16.2746 7.75326 Final line search alpha, max atom move = 1.74013e-08 1.34917e-07 Iterations, force evaluations = 470 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8415 | 2.8415 | 2.8415 | 0.0 | 80.98 Neigh | 0.16215 | 0.16215 | 0.16215 | 0.0 | 4.62 Comm | 0.1247 | 0.1247 | 0.1247 | 0.0 | 3.55 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.0047138 | 0.0047138 | 0.0047138 | 0.0 | 0.13 Other | | 0.3755 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 431 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 : 613476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613476 -530.30291 -530.30291 -6348.6553 -7756.0319 -1534.5115 -9755.4224 -530.30291 0 613500 -530.30291 -530.30291 -5371.6661 2041.8559 -10839.297 -7317.5568 -530.30291 0 613600 -530.30293 -530.30293 -7097.7878 -4857.9684 -5100.8618 -11334.533 -530.30293 0 613700 -530.30294 -530.30294 -558.75713 -301.53435 -4548.0654 3173.3284 -530.30294 0 613800 -530.30295 -530.30295 -15924.994 -8131.9366 -8768.4166 -30874.629 -530.30295 0 613900 -530.30297 -530.30297 -6636.7102 -4977.5885 -4561.9188 -10370.623 -530.30297 0 613945 -530.30298 -530.30298 -2283.1906 -3093.5799 -3015.1548 -740.83731 -530.30298 0 Loop time of 3.34788 on 1 procs for 469 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.302910625 -530.302977142 -530.302977165 Force two-norm initial, final = 10.5479 3.95517 Force max component initial, final = 7.68822 2.43803 Final line search alpha, max atom move = 3.73492e-08 9.10584e-08 Iterations, force evaluations = 469 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7196 | 2.7196 | 2.7196 | 0.0 | 81.23 Neigh | 0.15848 | 0.15848 | 0.15848 | 0.0 | 4.73 Comm | 0.11843 | 0.11843 | 0.11843 | 0.0 | 3.54 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.00 Modify | 0.004504 | 0.004504 | 0.004504 | 0.0 | 0.13 Other | | 0.3467 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 428 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 : 613945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613945 -531.31749 -531.31749 -5175892.7 -1580837 -2265612.9 -11681228 -531.31749 0 614000 -532.05262 -532.05262 -48790.63 69910.072 -109977.89 -106304.07 -532.05262 0 614100 -532.05366 -532.05366 -73444.49 5092.5535 -65851.991 -159574.03 -532.05366 0 614200 -532.06697 -532.06697 -16034.586 -96526.899 85934.338 -37511.197 -532.06697 0 614300 -532.07162 -532.07162 -173647.34 -5470.5107 -122481.88 -392989.63 -532.07162 0 614400 -532.0722 -532.0722 -31954.176 16610.074 -47773.118 -64699.483 -532.0722 0 614436 -532.0724 -532.0724 -71926.5 -20941.897 -38696.902 -156140.7 -532.0724 0 Loop time of 3.11564 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.317486844 -532.072396564 -532.072396564 Force two-norm initial, final = 9882.26 133.558 Force max component initial, final = 9205.79 123.05 Final line search alpha, max atom move = 1.98407e-08 2.44141e-06 Iterations, force evaluations = 491 9738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4355 | 2.4355 | 2.4355 | 0.0 | 78.17 Neigh | 0.26588 | 0.26588 | 0.26588 | 0.0 | 8.53 Comm | 0.11334 | 0.11334 | 0.11334 | 0.0 | 3.64 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.0039651 | 0.0039651 | 0.0039651 | 0.0 | 0.13 Other | | 0.2968 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 789 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 : 614436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614436 -530.33992 -530.33992 -25025.492 -6285.5499 -17966.926 -50823.999 -530.33992 0 614500 -530.33993 -530.33993 -20380.047 -10851.729 -9236.6324 -41051.779 -530.33993 0 614600 -530.33994 -530.33994 -19991.16 -10685.967 -9088.727 -40198.785 -530.33994 0 614700 -530.33994 -530.33994 -19805.885 -10601.561 -9019.9141 -39796.18 -530.33994 0 614800 -530.34125 -530.34125 -13911.169 -6287.0542 -7104.0889 -28342.362 -530.34125 0 614890 -530.34126 -530.34126 -5046.0273 -4621.4141 -1723.7515 -8792.9162 -530.34126 0 Loop time of 2.97694 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 = max force evaluations Energy initial, next-to-last, final = -530.339922284 -530.34125507 -530.341255116 Force two-norm initial, final = 47.2123 8.49065 Force max component initial, final = 40.0513 6.92544 Final line search alpha, max atom move = 3.78372e-08 2.62039e-07 Iterations, force evaluations = 454 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4128 | 2.4128 | 2.4128 | 0.0 | 81.05 Neigh | 0.1632 | 0.1632 | 0.1632 | 0.0 | 5.48 Comm | 0.10553 | 0.10553 | 0.10553 | 0.0 | 3.54 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.0038617 | 0.0038617 | 0.0038617 | 0.0 | 0.13 Other | | 0.2915 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 499 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 : 614890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614890 -530.38832 -530.38832 -5219.1127 -4698.8675 -1749.017 -9209.4535 -530.38832 0 614900 -530.38832 -530.38832 -1739.0584 -786.28495 -2995.5229 -1435.3673 -530.38832 0 615000 -530.38832 -530.38832 -13864.554 -6340.5003 -6965.2864 -28287.876 -530.38832 0 615100 -530.38833 -530.38833 -4949.1952 -6729.9384 574.75863 -8692.4058 -530.38833 0 615161 -530.38833 -530.38833 -19542.553 2811.9497 -20917.124 -40522.484 -530.38833 0 Loop time of 1.73536 on 1 procs for 271 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 = -530.388317016 -530.388332528 -530.388332528 Force two-norm initial, final = 8.78636 39.1411 Force max component initial, final = 7.25446 31.9201 Final line search alpha, max atom move = 1.64265e-09 5.24335e-08 Iterations, force evaluations = 271 5999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4275 | 1.4275 | 1.4275 | 0.0 | 82.26 Neigh | 0.075683 | 0.075683 | 0.075683 | 0.0 | 4.36 Comm | 0.06037 | 0.06037 | 0.06037 | 0.0 | 3.48 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.0022149 | 0.0022149 | 0.0022149 | 0.0 | 0.13 Other | | 0.1695 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 231 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 : 615161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615161 -530.45538 -530.45538 -19705.071 2826.709 -20923.011 -41018.909 -530.45538 0 615200 -530.45538 -530.45538 -4907.786 692.64474 -6892.737 -8523.2656 -530.45538 0 615300 -530.45539 -530.45539 -11792.795 -6639.6679 -4836.6865 -23902.03 -530.45539 0 615400 -530.45539 -530.45539 -1252.8539 -1243.1368 -1960.6957 -554.72929 -530.45539 0 615500 -530.4554 -530.4554 -26797.315 -12825.032 -10453.903 -57113.009 -530.4554 0 615600 -530.4554 -530.4554 -10390.574 -6247.6689 -4100.8988 -20823.154 -530.4554 0 615613 -530.4554 -530.4554 -1841.2794 -1954.4943 -1684.7575 -1884.5864 -530.4554 0 Loop time of 3.29067 on 1 procs for 452 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.455376047 -530.455402111 -530.455402131 Force two-norm initial, final = 39.4633 3.16592 Force max component initial, final = 32.3112 1.53958 Final line search alpha, max atom move = 3.59188e-08 5.52999e-08 Iterations, force evaluations = 452 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6373 | 2.6373 | 2.6373 | 0.0 | 80.14 Neigh | 0.18791 | 0.18791 | 0.18791 | 0.0 | 5.71 Comm | 0.11998 | 0.11998 | 0.11998 | 0.0 | 3.65 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.00 Modify | 0.0045395 | 0.0045395 | 0.0045395 | 0.0 | 0.14 Other | | 0.3409 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 518 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 : 615613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615613 -530.53751 -530.53751 -1929.3869 -1720.0252 -1663.9995 -2404.1359 -530.53751 0 615700 -530.53752 -530.53752 -30916.351 -15521.417 -10627.661 -66599.976 -530.53752 0 615800 -530.53752 -530.53752 -1657.8627 -1160.2685 -2016.225 -1797.0946 -530.53752 0 615900 -530.53752 -530.53752 -5581.8052 -5649.1225 -525.67344 -10570.62 -530.53752 0 616000 -530.53753 -530.53753 -5709.6272 -1718.292 -4670.2279 -10740.362 -530.53753 0 616063 -530.53753 -530.53753 -7142.1774 -2601.2411 -4904.4439 -13920.847 -530.53753 0 Loop time of 3.03284 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 = max force evaluations Energy initial, next-to-last, final = -530.537509452 -530.537529289 -530.537529304 Force two-norm initial, final = 3.30295 12.4813 Force max component initial, final = 1.89376 10.9655 Final line search alpha, max atom move = 4.97706e-08 5.45759e-07 Iterations, force evaluations = 450 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4716 | 2.4716 | 2.4716 | 0.0 | 81.50 Neigh | 0.148 | 0.148 | 0.148 | 0.0 | 4.88 Comm | 0.10677 | 0.10677 | 0.10677 | 0.0 | 3.52 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.0040383 | 0.0040383 | 0.0040383 | 0.0 | 0.13 Other | | 0.3023 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 444 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 : 616063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616063 -531.01283 -531.01283 22732656 15667471 1176941.4 51353556 -531.01283 0 616100 -534.09351 -534.09351 -658445.76 126306.74 -686725.5 -1414918.5 -534.09351 0 616200 -534.13469 -534.13469 -55790.827 -49276.227 6100.7031 -124196.96 -534.13469 0 616300 -534.13538 -534.13538 5861.9973 5227.9921 -1919.4127 14277.413 -534.13538 0 616400 -534.13592 -534.13592 -65605.262 -45843.789 -5658.7349 -145313.26 -534.13592 0 616500 -534.13682 -534.13682 -227717.64 -234698.66 62326.574 -510780.85 -534.13682 0 616510 -534.13683 -534.13683 -216869.5 -229318.68 65388.293 -486678.12 -534.13683 0 Loop time of 2.64365 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 = -531.01282771 -534.136827321 -534.136827321 Force two-norm initial, final = 43480.9 431.949 Force max component initial, final = 40451.4 383.349 Final line search alpha, max atom move = 1.27373e-08 4.88281e-06 Iterations, force evaluations = 447 8421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.08 | 2.08 | 2.08 | 0.0 | 78.68 Neigh | 0.21084 | 0.21084 | 0.21084 | 0.0 | 7.98 Comm | 0.096207 | 0.096207 | 0.096207 | 0.0 | 3.64 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.00 Modify | 0.0033498 | 0.0033498 | 0.0033498 | 0.0 | 0.13 Other | | 0.2532 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 641 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 : 616510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616510 -530.71992 -530.71992 -70825.725 -128040.37 73400.472 -157837.28 -530.71992 0 616600 -530.72004 -530.72004 5083.384 3588.4264 -427.28852 12089.014 -530.72004 0 616648 -530.72004 -530.72004 -4416.359 930.31274 -5386.1108 -8793.2789 -530.72004 0 Loop time of 1.03156 on 1 procs for 138 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.719917555 -530.720042444 -530.720042444 Force two-norm initial, final = 178.386 9.28255 Force max component initial, final = 124.33 6.92654 Final line search alpha, max atom move = 8.81099e-08 6.10297e-07 Iterations, force evaluations = 138 3102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82352 | 0.82352 | 0.82352 | 0.0 | 79.83 Neigh | 0.064651 | 0.064651 | 0.064651 | 0.0 | 6.27 Comm | 0.037379 | 0.037379 | 0.037379 | 0.0 | 3.62 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.0013924 | 0.0013924 | 0.0013924 | 0.0 | 0.13 Other | | 0.1046 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 185 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 : 616648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616648 -530.80727 -530.80727 -2961.9339 2100.0046 -5464.0171 -5521.7891 -530.80727 0 616700 -530.80727 -530.80727 4650.0155 -2909.7854 5777.3605 11082.471 -530.80727 0 616800 -530.80732 -530.80732 -4674.5465 2413.8945 -7118.6751 -9318.8589 -530.80732 0 616900 -530.80733 -530.80733 -14474.151 -10135.259 -2028.2733 -31258.922 -530.80733 0 616942 -530.80733 -530.80733 -9869.4309 -4418.2926 -4233.1216 -20956.878 -530.80733 0 Loop time of 2.09663 on 1 procs for 294 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -530.807271672 -530.8073277 -530.8073277 Force two-norm initial, final = 7.62494 17.7658 Force max component initial, final = 4.34956 16.5077 Final line search alpha, max atom move = 1.78301e-08 2.94333e-07 Iterations, force evaluations = 294 6682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7023 | 1.7023 | 1.7023 | 0.0 | 81.19 Neigh | 0.11028 | 0.11028 | 0.11028 | 0.0 | 5.26 Comm | 0.073645 | 0.073645 | 0.073645 | 0.0 | 3.51 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.0026648 | 0.0026648 | 0.0026648 | 0.0 | 0.13 Other | | 0.2077 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 328 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 : 616942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616942 -523.41185 -523.41185 -13330966 -8628762.9 -697222.89 -30666913 -523.41185 0 617000 -531.92921 -531.92921 -277477.97 -24161.842 -171978.98 -636293.09 -531.92921 0 617100 -531.9304 -531.9304 -7481.0997 -1686.5164 -5477.7791 -15279.004 -531.9304 0 617140 -531.93042 -531.93042 -11780.167 -8781.5353 -1381.5097 -25177.456 -531.93042 0 Loop time of 1.22406 on 1 procs for 198 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 = -523.411845947 -531.930423975 -531.930423975 Force two-norm initial, final = 26363.3 21.5114 Force max component initial, final = 24156.4 19.8337 Final line search alpha, max atom move = 4.94455e-09 9.80689e-08 Iterations, force evaluations = 198 4058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97266 | 0.97266 | 0.97266 | 0.0 | 79.46 Neigh | 0.09265 | 0.09265 | 0.09265 | 0.0 | 7.57 Comm | 0.043687 | 0.043687 | 0.043687 | 0.0 | 3.57 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.0014915 | 0.0014915 | 0.0014915 | 0.0 | 0.12 Other | | 0.1135 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 289 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 : 617140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617140 -513.98923 -513.98923 -31773768 -22227022 -1652941.7 -71441339 -513.98923 0 617200 -526.53867 -526.53867 2693397.3 1643522.4 407284.8 6029384.7 -526.53867 0 617300 -526.56056 -526.56056 -45473.667 -16676.091 -23994.356 -95750.556 -526.56056 0 617400 -526.56138 -526.56138 43067.419 -12442.932 46061.678 95583.512 -526.56138 0 617500 -526.56162 -526.56162 -10285.692 -8441.8659 -590.57275 -21824.637 -526.56162 0 617600 -526.56315 -526.56315 -55153.927 -31974.626 -11981.08 -121506.07 -526.56315 0 617652 -526.56322 -526.56322 1175.3486 -4435.9924 4050.6662 3911.372 -526.56322 0 Loop time of 3.06022 on 1 procs for 512 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -513.989231483 -526.563220071 -526.56322026 Force two-norm initial, final = 60083 14.3433 Force max component initial, final = 56274.3 8.64968 Final line search alpha, max atom move = 1.88001e-07 1.62614e-06 Iterations, force evaluations = 512 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4266 | 2.4266 | 2.4266 | 0.0 | 79.29 Neigh | 0.23438 | 0.23438 | 0.23438 | 0.0 | 7.66 Comm | 0.10943 | 0.10943 | 0.10943 | 0.0 | 3.58 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.0039682 | 0.0039682 | 0.0039682 | 0.0 | 0.13 Other | | 0.2858 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 731 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 : 617652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617652 -524.49974 -524.49974 17931.432 7598.1773 5176.9462 41019.173 -524.49974 0 617700 -524.49974 -524.49974 -6790.4538 -6402.8351 -245.87895 -13722.647 -524.49974 0 617800 -525.90349 -525.90349 -4651.2457 5486.0914 -8637.3312 -10802.497 -525.90349 0 617900 -526.95704 -526.95704 66399.447 69128.379 -19016.529 149086.49 -526.95704 0 618000 -526.95723 -526.95723 -36394.388 5004.2371 -36384.112 -77803.288 -526.95723 0 618100 -526.95751 -526.95751 -13927.747 3091.4038 -16594.37 -28280.274 -526.95751 0 618162 -526.95754 -526.95754 -14542.367 -23511.825 9533.1412 -29648.419 -526.95754 0 Loop time of 3.07406 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 = max force evaluations Energy initial, next-to-last, final = -524.499738625 -526.957531743 -526.957535469 Force two-norm initial, final = 33.6767 31.7667 Force max component initial, final = 32.4069 23.3646 Final line search alpha, max atom move = 1.1221e-08 2.62174e-07 Iterations, force evaluations = 510 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4335 | 2.4335 | 2.4335 | 0.0 | 79.16 Neigh | 0.23653 | 0.23653 | 0.23653 | 0.0 | 7.69 Comm | 0.11034 | 0.11034 | 0.11034 | 0.0 | 3.59 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.0038373 | 0.0038373 | 0.0038373 | 0.0 | 0.12 Other | | 0.2898 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 729 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 : 618162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618162 -526.9688 -526.9688 -14724.259 -23571.281 9505.9035 -30107.4 -526.9688 0 618200 -526.96881 -526.96881 939.39812 -881.459 -761.89389 4461.5473 -526.96881 0 618300 -526.96883 -526.96883 -4249.5859 -2818.2156 -2934.2549 -6996.2872 -526.96883 0 618370 -526.96884 -526.96884 -24715.485 -10564.154 -11412.895 -52169.405 -526.96884 0 Loop time of 1.78079 on 1 procs for 208 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -526.968803164 -526.968837786 -526.968837786 Force two-norm initial, final = 32.0513 44.259 Force max component initial, final = 23.7265 41.1127 Final line search alpha, max atom move = 8.29029e-09 3.40836e-07 Iterations, force evaluations = 208 4902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3614 | 1.3614 | 1.3614 | 0.0 | 76.45 Neigh | 0.16972 | 0.16972 | 0.16972 | 0.0 | 9.53 Comm | 0.067618 | 0.067618 | 0.067618 | 0.0 | 3.80 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.0022168 | 0.0022168 | 0.0022168 | 0.0 | 0.12 Other | | 0.1798 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 450 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 : 618370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618370 -526.95372 -526.95372 -24776.314 -10645.478 -11381.43 -52302.033 -526.95372 0 618400 -526.95373 -526.95373 -4247.0853 -2815.8758 -2931.4563 -6993.9237 -526.95373 0 618500 -526.95374 -526.95374 -4274.9847 -2823.6667 -2941.0485 -7060.2388 -526.95374 0 618600 -526.95376 -526.95376 -4265.2926 -2817.4999 -2934.7427 -7043.6351 -526.95376 0 618694 -526.95377 -526.95377 -25339.528 -10793.289 -11664.588 -53560.705 -526.95377 0 Loop time of 2.32607 on 1 procs for 324 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 = -526.953722734 -526.953772187 -526.953772187 Force two-norm initial, final = 44.3624 45.4107 Force max component initial, final = 41.2172 42.209 Final line search alpha, max atom move = 8.05297e-09 3.39908e-07 Iterations, force evaluations = 324 7475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8135 | 1.8135 | 1.8135 | 0.0 | 77.96 Neigh | 0.20802 | 0.20802 | 0.20802 | 0.0 | 8.94 Comm | 0.08506 | 0.08506 | 0.08506 | 0.0 | 3.66 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.0027957 | 0.0027957 | 0.0027957 | 0.0 | 0.12 Other | | 0.2167 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 648 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 : 618694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618694 -526.91308 -526.91308 -25266.293 -10881.634 -11573.161 -53344.084 -526.91308 0 618700 -526.91308 -526.91308 -16734.39 -7560.3041 -8129.0761 -34513.791 -526.91308 0 618765 -526.91309 -526.91309 -25073.745 -10718.483 -11580.223 -52922.529 -526.91309 0 Loop time of 0.517161 on 1 procs for 71 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 = -526.913082173 -526.913093193 -526.913093193 Force two-norm initial, final = 45.2478 44.8993 Force max component initial, final = 42.0383 41.706 Final line search alpha, max atom move = 8.10398e-09 3.37985e-07 Iterations, force evaluations = 71 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40131 | 0.40131 | 0.40131 | 0.0 | 77.60 Neigh | 0.047818 | 0.047818 | 0.047818 | 0.0 | 9.25 Comm | 0.019029 | 0.019029 | 0.019029 | 0.0 | 3.68 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.13 Other | | 0.04834 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 146 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 : 618765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618765 -526.81278 -526.81278 -33428.61 -14377.702 -16170.831 -69737.296 -526.81278 0 618800 -526.81602 -526.81602 -732952.18 -236038.64 -350038.73 -1612779.2 -526.81602 0 618900 -526.93141 -526.93141 -64207.496 -10456.308 -54213.373 -127952.81 -526.93141 0 619000 -526.93188 -526.93188 -13480.984 -13337.33 -11382.61 -15723.012 -526.93188 0 619100 -526.93407 -526.93407 -5123.6989 -18236.603 42.209007 2823.2968 -526.93407 0 619200 -526.93491 -526.93491 -17864.447 -3429.7717 -24560.497 -25603.073 -526.93491 0 619258 -526.93538 -526.93538 -10237.84 -24415.093 2756.3066 -9054.7343 -526.93538 0 Loop time of 3.06123 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 = max force evaluations Energy initial, next-to-last, final = -526.812776904 -526.935384562 -526.935384888 Force two-norm initial, final = 77.0344 27.6976 Force max component initial, final = 54.9571 19.2394 Final line search alpha, max atom move = 5.65627e-08 1.08823e-06 Iterations, force evaluations = 493 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4553 | 2.4553 | 2.4553 | 0.0 | 80.21 Neigh | 0.20088 | 0.20088 | 0.20088 | 0.0 | 6.56 Comm | 0.10883 | 0.10883 | 0.10883 | 0.0 | 3.56 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.0038111 | 0.0038111 | 0.0038111 | 0.0 | 0.12 Other | | 0.2923 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 622 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 : 619258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619258 -526.52082 -526.52082 -825795.2 -237346.17 -349589.59 -1890449.8 -526.52082 0 619300 -526.82046 -526.82046 -1492140.2 -524741.03 -656938.35 -3294741.3 -526.82046 0 619400 -526.84536 -526.84536 -208028.43 -254756.68 92338.748 -461667.36 -526.84536 0 619500 -526.84611 -526.84611 -61885.935 -23714.737 -25851.524 -136091.54 -526.84611 0 619600 -526.84618 -526.84618 -15035.259 -6447.3021 -6979.4504 -31679.023 -526.84618 0 619700 -526.8462 -526.8462 -11872.629 -5370.958 -5830.1448 -24416.783 -526.8462 0 619727 -526.84621 -526.84621 -11419.461 -5259.3308 -5654.6259 -23344.425 -526.84621 0 Loop time of 3.72422 on 1 procs for 469 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.520821361 -526.846207149 -526.84620733 Force two-norm initial, final = 1600.24 26.8076 Force max component initial, final = 1489.53 18.3944 Final line search alpha, max atom move = 4.52526e-08 8.32397e-07 Iterations, force evaluations = 469 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8939 | 2.8939 | 2.8939 | 0.0 | 77.71 Neigh | 0.31217 | 0.31217 | 0.31217 | 0.0 | 8.38 Comm | 0.13778 | 0.13778 | 0.13778 | 0.0 | 3.70 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.0048091 | 0.0048091 | 0.0048091 | 0.0 | 0.13 Other | | 0.3755 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 822 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619727 -526.67865 -526.67865 -9445.2885 -4837.9886 -4753.2525 -18744.624 -526.67865 0 619800 -526.67866 -526.67866 -9520.1542 -4757.8077 -4892.716 -18909.939 -526.67866 0 619805 -526.67866 -526.67866 -9520.1058 -4757.7893 -4892.6959 -18909.832 -526.67866 0 Loop time of 0.641968 on 1 procs for 78 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 = -526.678651085 -526.678656417 -526.678656417 Force two-norm initial, final = 24.2449 23.5654 Force max component initial, final = 14.7691 14.8992 Final line search alpha, max atom move = 8.19307e-08 1.2207e-06 Iterations, force evaluations = 78 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48776 | 0.48776 | 0.48776 | 0.0 | 75.98 Neigh | 0.068382 | 0.068382 | 0.068382 | 0.0 | 10.65 Comm | 0.023062 | 0.023062 | 0.023062 | 0.0 | 3.59 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.12 Other | | 0.06197 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 152 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 : 619805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619805 -526.58149 -526.58149 -9188.4166 -4933.5945 -4794.2654 -17837.39 -526.58149 0 619900 -526.58154 -526.58154 -16068.766 -7309.5184 -7868.513 -33028.268 -526.58154 0 619977 -526.58179 -526.58179 -32537.012 -13533.455 -14673.4 -69404.181 -526.58179 0 Loop time of 1.31354 on 1 procs for 172 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -526.581491297 -526.581791343 -526.581791343 Force two-norm initial, final = 23.0449 58.795 Force max component initial, final = 14.0542 54.6831 Final line search alpha, max atom move = 8.18041e-09 4.4733e-07 Iterations, force evaluations = 172 3843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.05 | 1.05 | 1.05 | 0.0 | 79.94 Neigh | 0.088113 | 0.088113 | 0.088113 | 0.0 | 6.71 Comm | 0.045649 | 0.045649 | 0.045649 | 0.0 | 3.48 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.0016453 | 0.0016453 | 0.0016453 | 0.0 | 0.13 Other | | 0.1281 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 233 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619977 -526.48473 -526.48473 -32309.667 -13843.41 -14687.792 -68397.8 -526.48473 0 620000 -526.48474 -526.48474 -12922.574 -6668.2734 -6492.3925 -25607.056 -526.48474 0 620100 -526.48475 -526.48475 -20113.881 -9087.298 -9772.9653 -41481.379 -526.48475 0 620157 -526.48525 -526.48525 -3637.3176 -4352.9169 -1350.8581 -5208.1777 -526.48525 0 Loop time of 1.41693 on 1 procs for 180 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 = -526.484731078 -526.485249954 -526.485249954 Force two-norm initial, final = 58.1049 8.11503 Force max component initial, final = 53.8903 4.10328 Final line search alpha, max atom move = 1.48732e-07 6.10291e-07 Iterations, force evaluations = 180 4026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1104 | 1.1104 | 1.1104 | 0.0 | 78.37 Neigh | 0.11115 | 0.11115 | 0.11115 | 0.0 | 7.84 Comm | 0.051476 | 0.051476 | 0.051476 | 0.0 | 3.63 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.0017598 | 0.0017598 | 0.0017598 | 0.0 | 0.12 Other | | 0.1421 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 298 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 : 620157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620157 -526.39511 -526.39511 -3396.1402 -4525.7515 -1388.9512 -4273.718 -526.39511 0 620200 -526.39512 -526.39512 1990.8611 -3218.4814 1574.034 7617.0308 -526.39512 0 620300 -526.39514 -526.39514 -45653.879 -17094.801 -22309.128 -97557.707 -526.39514 0 620332 -526.39515 -526.39515 -4548.4169 -2596.0735 -4221.7957 -6827.3817 -526.39515 0 Loop time of 1.13142 on 1 procs for 175 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.395108326 -526.395149394 -526.395149394 Force two-norm initial, final = 7.83418 7.89418 Force max component initial, final = 3.56567 5.379 Final line search alpha, max atom move = 1.13469e-07 6.10351e-07 Iterations, force evaluations = 175 3822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91485 | 0.91485 | 0.91485 | 0.0 | 80.86 Neigh | 0.06541 | 0.06541 | 0.06541 | 0.0 | 5.78 Comm | 0.04041 | 0.04041 | 0.04041 | 0.0 | 3.57 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.0014462 | 0.0014462 | 0.0014462 | 0.0 | 0.13 Other | | 0.1093 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 198 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 : 620332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620332 -526.31946 -526.31946 -4278.0497 -2560.8145 -4258.0169 -6015.3178 -526.31946 0 620400 -526.31947 -526.31947 -4414.0247 -1687.0923 -5233.6087 -6321.3732 -526.31947 0 620500 -526.31949 -526.31949 -4493.613 695.14851 -7672.4957 -6503.4918 -526.31949 0 620600 -526.31951 -526.31951 -14710.142 -13375.667 -1693.8033 -29060.956 -526.31951 0 620604 -526.31951 -526.31951 -14708.977 -13375.21 -1693.3362 -29058.383 -526.31951 0 Loop time of 1.85091 on 1 procs for 272 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.319458349 -526.319505573 -526.319505573 Force two-norm initial, final = 7.48485 28.7037 Force max component initial, final = 4.73922 22.8937 Final line search alpha, max atom move = 5.33205e-08 1.2207e-06 Iterations, force evaluations = 272 6025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4797 | 1.4797 | 1.4797 | 0.0 | 79.94 Neigh | 0.12648 | 0.12648 | 0.12648 | 0.0 | 6.83 Comm | 0.065991 | 0.065991 | 0.065991 | 0.0 | 3.57 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.0022895 | 0.0022895 | 0.0022895 | 0.0 | 0.12 Other | | 0.1764 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 384 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 : 620604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620604 -526.26387 -526.26387 -14470.984 -13247.686 -1725.8464 -28439.419 -526.26387 0 620700 -526.2639 -526.2639 -11581.785 -6091.38 -6580.4562 -22073.519 -526.2639 0 620794 -526.26391 -526.26391 -4840.4528 -3593.8922 -3729.5068 -7197.9595 -526.26391 0 Loop time of 1.41908 on 1 procs for 190 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 = -526.263873725 -526.263914546 -526.263914546 Force two-norm initial, final = 28.2828 8.22286 Force max component initial, final = 22.4061 5.6709 Final line search alpha, max atom move = 1.07629e-07 6.10352e-07 Iterations, force evaluations = 190 4270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1092 | 1.1092 | 1.1092 | 0.0 | 78.16 Neigh | 0.11945 | 0.11945 | 0.11945 | 0.0 | 8.42 Comm | 0.051832 | 0.051832 | 0.051832 | 0.0 | 3.65 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.0018086 | 0.0018086 | 0.0018086 | 0.0 | 0.13 Other | | 0.1368 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 347 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 : 620794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620794 -526.22879 -526.22879 -4756.3238 -3653.9739 -3763.9037 -6851.0938 -526.22879 0 620800 -526.2288 -526.2288 -12098.292 -6140.6699 -7092.6384 -23061.567 -526.2288 0 620900 -526.22882 -526.22882 -15726.506 -7801.1199 -8298.0701 -31080.329 -526.22882 0 621000 -526.22899 -526.22899 -15300.791 -7669.9893 -8017.3344 -30215.05 -526.22899 0 621100 -526.22938 -526.22938 -16145.563 -7571.5405 -8567.0791 -32298.07 -526.22938 0 621200 -526.2294 -526.2294 -2800.8434 -2837.2856 -2710.4197 -2854.8249 -526.2294 0 621247 -526.22941 -526.22941 -4004.9555 -3198.1835 -3299.7361 -5516.9468 -526.22941 0 Loop time of 3.07214 on 1 procs for 453 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.228791596 -526.229408018 -526.229408024 Force two-norm initial, final = 8.07066 8.02275 Force max component initial, final = 5.39763 4.34597 Final line search alpha, max atom move = 1.1525e-07 5.00872e-07 Iterations, force evaluations = 453 10020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4306 | 2.4306 | 2.4306 | 0.0 | 79.12 Neigh | 0.23763 | 0.23763 | 0.23763 | 0.0 | 7.73 Comm | 0.11073 | 0.11073 | 0.11073 | 0.0 | 3.60 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.0039165 | 0.0039165 | 0.0039165 | 0.0 | 0.13 Other | | 0.2892 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 734 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 : 621247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621247 -526.21291 -526.21291 -3868.0955 -3234.6727 -3275.5779 -5094.0359 -526.21291 0 621300 -526.21297 -526.21297 -900.57509 -2070.6468 -2053.6091 1422.5306 -526.21297 0 621400 -526.21298 -526.21298 -3827.7844 -3166.0035 -3268.3943 -5048.9553 -526.21298 0 621500 -526.213 -526.213 -10385.798 -5644.2643 -5973.9278 -19539.201 -526.213 0 621600 -526.21301 -526.21301 -10213.149 -5572.9891 -5901.694 -19164.763 -526.21301 0 621687 -526.21302 -526.21302 -4379.8211 -3362.2827 -3483.3323 -6293.8482 -526.21302 0 Loop time of 3.38785 on 1 procs for 440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.212914095 -526.213017769 -526.213017772 Force two-norm initial, final = 7.85392 8.25214 Force max component initial, final = 4.01295 4.95801 Final line search alpha, max atom move = 1.14357e-07 5.66983e-07 Iterations, force evaluations = 440 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6593 | 2.6593 | 2.6593 | 0.0 | 78.49 Neigh | 0.26348 | 0.26348 | 0.26348 | 0.0 | 7.78 Comm | 0.1238 | 0.1238 | 0.1238 | 0.0 | 3.65 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.0043914 | 0.0043914 | 0.0043914 | 0.0 | 0.13 Other | | 0.3368 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 751 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621687 -520.85335 -520.85335 6136903.9 1777632.1 2776781.4 13856298 -520.85335 0 621700 -525.71538 -525.71538 455543.25 -6271107.7 6436170.6 1201566.9 -525.71538 0 621800 -527.31216 -527.31216 -485987.78 574297.07 -957845.06 -1074415.4 -527.31216 0 621900 -527.33385 -527.33385 -153575.67 -249186.9 124827.28 -336367.4 -527.33385 0 622000 -527.33819 -527.33819 28664.253 -25334.142 46630.693 64696.209 -527.33819 0 622100 -527.33887 -527.33887 58078.733 58048.508 -13313.439 129501.13 -527.33887 0 622200 -527.34036 -527.34036 -47438.535 -19460.026 -19608.337 -103247.24 -527.34036 0 622210 -527.34036 -527.34036 -47435.735 -19458.987 -19607.169 -103241.05 -527.34036 0 Loop time of 3.15346 on 1 procs for 523 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -520.853351252 -527.340355015 -527.340355015 Force two-norm initial, final = 11974 102.507 Force max component initial, final = 10915.4 81.3206 Final line search alpha, max atom move = 3.0022e-08 2.44141e-06 Iterations, force evaluations = 523 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4518 | 2.4518 | 2.4518 | 0.0 | 77.75 Neigh | 0.27548 | 0.27548 | 0.27548 | 0.0 | 8.74 Comm | 0.11745 | 0.11745 | 0.11745 | 0.0 | 3.72 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.0039756 | 0.0039756 | 0.0039756 | 0.0 | 0.13 Other | | 0.3047 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 826 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 : 622210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622210 -526.23851 -526.23851 -13179.375 -9274.3044 -3973.9768 -26289.844 -526.23851 0 622300 -526.23854 -526.23854 -3594.4614 -3000.7321 -2654.5115 -5128.1406 -526.23854 0 622400 -526.24024 -526.24024 -113933.14 -67023.283 -25854.563 -248921.57 -526.24024 0 622500 -526.24027 -526.24027 -8075.9695 -5289.0949 -3703.1472 -15235.666 -526.24027 0 622600 -526.24039 -526.24039 -10142.192 -2614.4892 -7973.1942 -19838.893 -526.24039 0 622667 -526.2404 -526.2404 -0.88728723 -1372.9508 -1173.9382 2544.2272 -526.2404 0 Loop time of 3.21128 on 1 procs for 457 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.23850552 -526.240400959 -526.240400984 Force two-norm initial, final = 49.0031 4.97925 Force max component initial, final = 25.3638 2.39746 Final line search alpha, max atom move = 6.10024e-08 1.46251e-07 Iterations, force evaluations = 457 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5151 | 2.5151 | 2.5151 | 0.0 | 78.32 Neigh | 0.25299 | 0.25299 | 0.25299 | 0.0 | 7.88 Comm | 0.11995 | 0.11995 | 0.11995 | 0.0 | 3.74 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.0042062 | 0.0042062 | 0.0042062 | 0.0 | 0.13 Other | | 0.3189 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 738 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622667 -526.28221 -526.28221 -143.92882 -1399.1177 -1189.5118 2156.843 -526.28221 0 622700 -526.28222 -526.28222 341.11902 -1068.8075 -1134.6052 3226.7698 -526.28222 0 622800 -526.28224 -526.28224 -2646.96 -2254.1677 -2308.3081 -3378.4042 -526.28224 0 622900 -526.28224 -526.28224 -3747.2547 -2660.7823 -2771.6105 -5809.3714 -526.28224 0 623000 -526.28229 -526.28229 -42940.172 -17618.028 -18831.968 -92370.519 -526.28229 0 623100 -526.28235 -526.28235 -2342.0933 -2401.539 -1869.9112 -2754.8297 -526.28235 0 623122 -526.28235 -526.28235 384.16796 -987.16209 -1123.2474 3262.9133 -526.28235 0 Loop time of 3.19279 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 = max force evaluations Energy initial, next-to-last, final = -526.282213201 -526.28234737 -526.282347397 Force two-norm initial, final = 4.85736 5.37761 Force max component initial, final = 2.39746 2.5704 Final line search alpha, max atom move = 6.60668e-08 1.69818e-07 Iterations, force evaluations = 455 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4916 | 2.4916 | 2.4916 | 0.0 | 78.04 Neigh | 0.26219 | 0.26219 | 0.26219 | 0.0 | 8.21 Comm | 0.11899 | 0.11899 | 0.11899 | 0.0 | 3.73 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.004173 | 0.004173 | 0.004173 | 0.0 | 0.13 Other | | 0.3157 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 776 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 : 623122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623122 -526.34641 -526.34641 196.76142 -1032.7604 -1121.1514 2744.196 -526.34641 0 623200 -526.34642 -526.34642 -17198.352 -7654.4965 -8280.4995 -35660.06 -526.34642 0 623300 -526.34643 -526.34643 -3494.3029 -2487.4301 -2583.6669 -5411.8115 -526.34643 0 623301 -526.34643 -526.34643 -3494.3028 -2487.4301 -2583.6669 -5411.8114 -526.34643 0 Loop time of 1.32045 on 1 procs for 179 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.346413699 -526.346428778 -526.346428778 Force two-norm initial, final = 5.18788 7.37801 Force max component initial, final = 2.16179 4.26323 Final line search alpha, max atom move = 1.43166e-07 6.10352e-07 Iterations, force evaluations = 179 4171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0353 | 1.0353 | 1.0353 | 0.0 | 78.40 Neigh | 0.10116 | 0.10116 | 0.10116 | 0.0 | 7.66 Comm | 0.04941 | 0.04941 | 0.04941 | 0.0 | 3.74 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.0017376 | 0.0017376 | 0.0017376 | 0.0 | 0.13 Other | | 0.1328 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 295 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 : 623301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623301 -526.78837 -526.78837 -4160424.4 -8027447.9 -1882725.2 -2571099.9 -526.78837 0 623400 -527.27262 -527.27262 -44505.109 11815.999 -40523.976 -104807.35 -527.27262 0 623500 -527.29259 -527.29259 -166709.76 -53229.568 -5632.1201 -441267.6 -527.29259 0 623600 -529.24263 -529.24263 -111879.82 -20746.162 -55432.979 -259460.32 -529.24263 0 623700 -529.24356 -529.24356 -16792.406 -50094.498 9141.0037 -9423.7229 -529.24356 0 623800 -529.24379 -529.24379 -46690.228 72366.991 -62588.918 -149848.76 -529.24379 0 623820 -529.24387 -529.24387 -5912.6301 -10306.225 1235.7175 -8667.3833 -529.24387 0 Loop time of 3.05582 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 = max force evaluations Energy initial, next-to-last, final = -526.788368792 -529.24387141 -529.243871806 Force two-norm initial, final = 6939.28 30.5388 Force max component initial, final = 6323.75 20.2763 Final line search alpha, max atom move = 5.40255e-08 1.09544e-06 Iterations, force evaluations = 519 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4314 | 2.4314 | 2.4314 | 0.0 | 79.57 Neigh | 0.20505 | 0.20505 | 0.20505 | 0.0 | 6.71 Comm | 0.11148 | 0.11148 | 0.11148 | 0.0 | 3.65 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.00 Modify | 0.0040088 | 0.0040088 | 0.0040088 | 0.0 | 0.13 Other | | 0.3038 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 628 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 : 623820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623820 -529.35618 -529.35618 3314668.6 2362933.1 158112.92 7422959.8 -529.35618 0 623880 -529.51461 -529.51461 -59166.493 -4455.2811 -40798.604 -132245.59 -529.51461 0 Loop time of 0.389298 on 1 procs for 60 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.356178439 -529.514613627 -529.514613627 Force two-norm initial, final = 6446.55 124.954 Force max component initial, final = 5844.34 104.121 Final line search alpha, max atom move = 2.34478e-08 2.44141e-06 Iterations, force evaluations = 60 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3015 | 0.3015 | 0.3015 | 0.0 | 77.45 Neigh | 0.033296 | 0.033296 | 0.033296 | 0.0 | 8.55 Comm | 0.014696 | 0.014696 | 0.014696 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.13 Other | | 0.03932 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 97 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 : 623880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623880 -528.5662 -528.5662 20335.484 52790.853 -36922.795 45138.393 -528.5662 0 623900 -528.56641 -528.56641 -65201.398 -29243.924 -22627.901 -143732.37 -528.56641 0 624000 -528.56916 -528.56916 -64421.823 10675.6 -61873.493 -142067.58 -528.56916 0 624100 -528.56975 -528.56975 -89980.512 -28364.03 -43028.648 -198548.86 -528.56975 0 624200 -528.5699 -528.5699 -3892.7768 -1281.6577 -1946.2715 -8450.4012 -528.5699 0 624300 -528.57041 -528.57041 19209.945 6167.2355 8937.7846 42524.816 -528.57041 0 624352 -528.57047 -528.57047 -14948.873 -4824.155 -7107.0746 -32915.388 -528.57047 0 Loop time of 3.29341 on 1 procs for 472 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.566196659 -528.570469449 -528.570473694 Force two-norm initial, final = 72.775 36.8689 Force max component initial, final = 41.5644 25.9157 Final line search alpha, max atom move = 9.79101e-09 2.53741e-07 Iterations, force evaluations = 472 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5569 | 2.5569 | 2.5569 | 0.0 | 77.64 Neigh | 0.28187 | 0.28187 | 0.28187 | 0.0 | 8.56 Comm | 0.12272 | 0.12272 | 0.12272 | 0.0 | 3.73 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.0042489 | 0.0042489 | 0.0042489 | 0.0 | 0.13 Other | | 0.3276 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 834 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 : 624352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624352 -528.66844 -528.66844 -14867.014 -4469.0628 -7233.3956 -32898.584 -528.66844 0 624400 -528.66849 -528.66849 -71655.917 -23005.936 -33649.632 -158312.18 -528.66849 0 624500 -528.67116 -528.67116 -16206.7 -6818.2587 -4815.1474 -36986.693 -528.67116 0 624600 -528.67119 -528.67119 -16422.252 -10459.148 -1381.1309 -37426.476 -528.67119 0 624700 -528.67121 -528.67121 -17286.622 -3558.4629 -8983.1727 -39318.229 -528.67121 0 624800 -528.67123 -528.67123 -566.69118 3700.4902 -3037.577 -2362.9867 -528.67123 0 624806 -528.67123 -528.67123 1669.4344 1885.0937 548.03296 2575.1767 -528.67123 0 Loop time of 3.02723 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 = max force evaluations Energy initial, next-to-last, final = -528.668436414 -528.671233324 -528.671233347 Force two-norm initial, final = 36.8488 5.48953 Force max component initial, final = 25.9028 3.84229 Final line search alpha, max atom move = 2.33394e-07 8.96766e-07 Iterations, force evaluations = 454 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3763 | 2.3763 | 2.3763 | 0.0 | 78.50 Neigh | 0.24801 | 0.24801 | 0.24801 | 0.0 | 8.19 Comm | 0.11066 | 0.11066 | 0.11066 | 0.0 | 3.66 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.0038252 | 0.0038252 | 0.0038252 | 0.0 | 0.13 Other | | 0.2884 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 777 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 : 624806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624806 -528.76029 -528.76029 1262.0488 1857.3569 356.42431 1572.3652 -528.76029 0 624900 -528.76031 -528.76031 -243.16553 162.27214 835.35656 -1727.1253 -528.76031 0 625000 -528.76032 -528.76032 -1193.4633 -715.85823 943.78574 -3808.3173 -528.76032 0 625100 -528.76033 -528.76033 -1874.2572 980.84069 -1309.1869 -5294.4255 -528.76033 0 625200 -528.76034 -528.76034 -10057.883 -478.78714 -6343.1589 -23351.704 -528.76034 0 625249 -528.76034 -528.76034 -890.59127 -1601.1287 2034.7347 -3105.3798 -528.76034 0 Loop time of 2.94322 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 = max force evaluations Energy initial, next-to-last, final = -528.760290914 -528.760338835 -528.760338837 Force two-norm initial, final = 5.27087 4.92423 Force max component initial, final = 3.84229 2.56402 Final line search alpha, max atom move = 2.06079e-07 5.28392e-07 Iterations, force evaluations = 443 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3465 | 2.3465 | 2.3465 | 0.0 | 79.72 Neigh | 0.19654 | 0.19654 | 0.19654 | 0.0 | 6.68 Comm | 0.10739 | 0.10739 | 0.10739 | 0.0 | 3.65 Output | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.00 Modify | 0.0038118 | 0.0038118 | 0.0038118 | 0.0 | 0.13 Other | | 0.289 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 623 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 : 625249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625249 -523.42424 -523.42424 6162301.9 4154320.4 291269.47 14041316 -523.42424 0 625300 -529.68392 -529.68392 -659500.92 460482.29 -1032706.1 -1406279 -529.68392 0 625400 -529.71478 -529.71478 -53522.894 -44042.988 5705.2355 -122230.93 -529.71478 0 625500 -529.71492 -529.71492 -59767.756 -17237.719 -27698.983 -134366.57 -529.71492 0 625600 -529.71527 -529.71527 -13689.29 1051.4622 -10074.513 -32044.819 -529.71527 0 625700 -529.71539 -529.71539 -11892.001 6700.1832 -14526.126 -27850.061 -529.71539 0 625741 -529.7154 -529.7154 -15345.565 -4248.1535 -6174.7345 -35613.806 -529.7154 0 Loop time of 2.97734 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 = max force evaluations Energy initial, next-to-last, final = -523.42423677 -529.715395014 -529.715395014 Force two-norm initial, final = 12121.1 29.89 Force max component initial, final = 11055.8 28.0405 Final line search alpha, max atom move = 4.35309e-08 1.22063e-06 Iterations, force evaluations = 492 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3248 | 2.3248 | 2.3248 | 0.0 | 78.08 Neigh | 0.24975 | 0.24975 | 0.24975 | 0.0 | 8.39 Comm | 0.11105 | 0.11105 | 0.11105 | 0.0 | 3.73 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.0038378 | 0.0038378 | 0.0038378 | 0.0 | 0.13 Other | | 0.2878 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 802 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 : 625741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625741 -528.88741 -528.88741 -5564.743 2599.7979 -5673.8465 -13620.181 -528.88741 0 625800 -528.88741 -528.88741 -3598.3644 -786.80995 -732.47981 -9275.8033 -528.88741 0 625823 -528.88741 -528.88741 -2442.3689 -718.27226 114.11623 -6722.9506 -528.88741 0 Loop time of 0.526602 on 1 procs for 82 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 = -528.887408907 -528.887411984 -528.887411984 Force two-norm initial, final = 12.4302 7.48518 Force max component initial, final = 10.7245 5.29364 Final line search alpha, max atom move = 1.15292e-07 6.10312e-07 Iterations, force evaluations = 82 1811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41294 | 0.41294 | 0.41294 | 0.0 | 78.42 Neigh | 0.043107 | 0.043107 | 0.043107 | 0.0 | 8.19 Comm | 0.019531 | 0.019531 | 0.019531 | 0.0 | 3.71 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.12 Other | | 0.05037 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 141 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 : 625823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625823 -528.917 -528.917 -2701.0357 -781.69906 74.947543 -7396.3555 -528.917 0 625900 -528.917 -528.917 -6716.4708 -1127.0775 -2759.8341 -16262.501 -528.917 0 626000 -528.917 -528.917 1218.2062 1549.4896 843.53127 1261.5976 -528.917 0 626008 -528.917 -528.917 -3599.2074 -1256.7907 -163.91985 -9376.9117 -528.917 0 Loop time of 1.22396 on 1 procs for 185 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.916997138 -528.917000246 -528.917000246 Force two-norm initial, final = 7.88959 8.04248 Force max component initial, final = 5.82388 7.38338 Final line search alpha, max atom move = 8.26656e-08 6.10351e-07 Iterations, force evaluations = 185 4143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96144 | 0.96144 | 0.96144 | 0.0 | 78.55 Neigh | 0.095214 | 0.095214 | 0.095214 | 0.0 | 7.78 Comm | 0.045601 | 0.045601 | 0.045601 | 0.0 | 3.73 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.0015185 | 0.0015185 | 0.0015185 | 0.0 | 0.12 Other | | 0.1202 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 305 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 : 626008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626008 -528.92071 -528.92071 -3745.5092 -1343.5759 -145.19645 -9747.7554 -528.92071 0 626100 -528.92071 -528.92071 -1578.843 -2865.1995 3090.8395 -4962.169 -528.92071 0 626200 -528.92071 -528.92071 -3820.7649 -1136.019 -414.69059 -9911.5851 -528.92071 0 626300 -528.92071 -528.92071 -3266.3228 1321.8989 -2435.3766 -8685.4908 -528.92071 0 626400 -528.92071 -528.92071 -1729.0507 3149.8018 -3047.5212 -5289.4326 -528.92071 0 626454 -528.92071 -528.92071 -2651.7089 2379.5808 -3008.149 -7326.5586 -528.92071 0 Loop time of 2.95514 on 1 procs for 446 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.920705092 -528.920710461 -528.920710461 Force two-norm initial, final = 8.32454 7.10071 Force max component initial, final = 7.67538 5.76894 Final line search alpha, max atom move = 1.05244e-07 6.07144e-07 Iterations, force evaluations = 446 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3223 | 2.3223 | 2.3223 | 0.0 | 78.59 Neigh | 0.23025 | 0.23025 | 0.23025 | 0.0 | 7.79 Comm | 0.10998 | 0.10998 | 0.10998 | 0.0 | 3.72 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.00 Modify | 0.0038357 | 0.0038357 | 0.0038357 | 0.0 | 0.13 Other | | 0.2887 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 748 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626454 -528.89818 -528.89818 -2668.8452 2275.9696 -2931.0905 -7351.4147 -528.89818 0 626500 -528.89818 -528.89818 -1835.8146 -3606.4586 3610.7506 -5511.7357 -528.89818 0 626546 -528.89819 -528.89819 -3261.7321 1370.5481 -2496.2636 -8659.4807 -528.89819 0 Loop time of 0.681609 on 1 procs for 92 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 = -528.898184316 -528.898185626 -528.898185626 Force two-norm initial, final = 7.06681 7.67885 Force max component initial, final = 5.78851 6.81849 Final line search alpha, max atom move = 8.95136e-08 6.10347e-07 Iterations, force evaluations = 92 2049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53695 | 0.53695 | 0.53695 | 0.0 | 78.78 Neigh | 0.047402 | 0.047402 | 0.047402 | 0.0 | 6.95 Comm | 0.025546 | 0.025546 | 0.025546 | 0.0 | 3.75 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.14 Other | | 0.07076 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 140 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 : 626546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626546 -529.89659 -529.89659 80953.72 98518.564 100644.43 43698.17 -529.89659 0 626600 -529.89667 -529.89667 -935.79179 -229.45018 -483.0072 -2094.918 -529.89667 0 626624 -529.89667 -529.89667 -2657.3313 -8.7564406 -213.94943 -7749.2879 -529.89667 0 Loop time of 0.596885 on 1 procs for 78 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.896591404 -529.896670548 -529.896670548 Force two-norm initial, final = 118.972 7.59546 Force max component initial, final = 79.2476 6.10181 Final line search alpha, max atom move = 1.00027e-07 6.10346e-07 Iterations, force evaluations = 78 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4661 | 0.4661 | 0.4661 | 0.0 | 78.09 Neigh | 0.044411 | 0.044411 | 0.044411 | 0.0 | 7.44 Comm | 0.022526 | 0.022526 | 0.022526 | 0.0 | 3.77 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.13 Other | | 0.06303 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 122 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 : 626624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626624 -529.63894 -529.63894 3577343.9 1003835.7 1621104.9 8107091.2 -529.63894 0 626700 -529.83157 -529.83157 -1396.4626 -4157.9973 4094.014 -4125.4043 -529.83157 0 626800 -529.83157 -529.83157 1445.8666 316.46876 2317.4977 1703.6334 -529.83157 0 626900 -529.83158 -529.83158 -2635.2636 1656.5038 -2480.5167 -7081.7778 -529.83158 0 627000 -529.83158 -529.83158 -1538.4202 2476.2493 -2440.7684 -4650.7414 -529.83158 0 627075 -529.83159 -529.83159 -2071.0454 -2600.9309 2188.8541 -5801.0594 -529.83159 0 Loop time of 2.97005 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 = max force evaluations Energy initial, next-to-last, final = -529.638938412 -529.831585442 -529.831585442 Force two-norm initial, final = 6901.19 6.49871 Force max component initial, final = 6383.55 4.56775 Final line search alpha, max atom move = 1.32808e-07 6.06635e-07 Iterations, force evaluations = 451 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3351 | 2.3351 | 2.3351 | 0.0 | 78.62 Neigh | 0.23169 | 0.23169 | 0.23169 | 0.0 | 7.80 Comm | 0.11033 | 0.11033 | 0.11033 | 0.0 | 3.71 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.0038586 | 0.0038586 | 0.0038586 | 0.0 | 0.13 Other | | 0.289 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 746 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 : 627075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627075 -528.70135 -528.70135 -1778.2781 -2521.2864 2457.3415 -5270.8893 -528.70135 0 627100 -528.70135 -528.70135 -3227.7553 -534.85715 -677.52844 -8470.8802 -528.70135 0 627200 -528.70135 -528.70135 -3286.6891 3109.4619 -4377.8456 -8591.6837 -528.70135 0 627292 -528.70135 -528.70135 -3252.2495 -1193.8008 -48.479094 -8514.4686 -528.70135 0 Loop time of 1.47408 on 1 procs for 217 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.701346777 -528.701351851 -528.701351851 Force two-norm initial, final = 6.2118 7.52071 Force max component initial, final = 4.15035 6.70439 Final line search alpha, max atom move = 9.10366e-08 6.10344e-07 Iterations, force evaluations = 217 4852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1585 | 1.1585 | 1.1585 | 0.0 | 78.59 Neigh | 0.1189 | 0.1189 | 0.1189 | 0.0 | 8.07 Comm | 0.053949 | 0.053949 | 0.053949 | 0.0 | 3.66 Output | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.00 Modify | 0.0018682 | 0.0018682 | 0.0018682 | 0.0 | 0.13 Other | | 0.1408 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 373 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627292 -528.61186 -528.61186 -2888.0189 -1266.0061 94.770311 -7492.8209 -528.61186 0 627300 -528.61186 -528.61186 -12138.467 -1536.2592 -6960.0414 -27919.1 -528.61186 0 627400 -528.61186 -528.61186 -1668.9586 -2760.1423 2549.2247 -4795.9583 -528.61186 0 627500 -528.61186 -528.61186 -3097.0608 -2385.4284 1039.9554 -7945.7093 -528.61186 0 627600 -528.61187 -528.61187 -12028.148 9417.0649 -17852.84 -27648.669 -528.61187 0 627645 -528.61187 -528.61187 -2409.4247 2499.3355 -3319.7747 -6407.8349 -528.61187 0 Loop time of 2.50863 on 1 procs for 353 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.611859531 -528.6118708 -528.6118708 Force two-norm initial, final = 6.79497 6.74899 Force max component initial, final = 5.89993 5.04561 Final line search alpha, max atom move = 1.20965e-07 6.10342e-07 Iterations, force evaluations = 353 7973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9765 | 1.9765 | 1.9765 | 0.0 | 78.79 Neigh | 0.1921 | 0.1921 | 0.1921 | 0.0 | 7.66 Comm | 0.091743 | 0.091743 | 0.091743 | 0.0 | 3.66 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.00 Modify | 0.0032506 | 0.0032506 | 0.0032506 | 0.0 | 0.13 Other | | 0.2449 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 578 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627645 -528.52118 -528.52118 -2144.8539 2246.1383 -3287.8645 -5392.8355 -528.52118 0 627700 -528.52118 -528.52118 -2324.6911 2705.273 -3891.0133 -5788.333 -528.52118 0 627790 -528.52118 -528.52118 -7470.1285 507.85203 -5771.4427 -17146.795 -528.52118 0 Loop time of 1.01216 on 1 procs for 145 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 = -528.521180889 -528.521183365 -528.521183365 Force two-norm initial, final = 6.08397 14.8313 Force max component initial, final = 4.24639 13.5016 Final line search alpha, max atom move = 2.12656e-08 2.8712e-07 Iterations, force evaluations = 145 3300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80102 | 0.80102 | 0.80102 | 0.0 | 79.14 Neigh | 0.074897 | 0.074897 | 0.074897 | 0.0 | 7.40 Comm | 0.036775 | 0.036775 | 0.036775 | 0.0 | 3.63 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0012991 | 0.0012991 | 0.0012991 | 0.0 | 0.13 Other | | 0.09816 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 229 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 : 627790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627790 -528.41906 -528.41906 99482.768 207818.97 40982.219 49647.118 -528.41906 0 627800 -528.44392 -528.44392 11443.54 -4981.8078 219318.19 -180005.76 -528.44392 0 627900 -528.50195 -528.50195 -61720.54 73881.656 109058.65 -368101.92 -528.50195 0 628000 -529.44377 -529.44377 -58944.76 -93405.309 10657.616 -94086.588 -529.44377 0 628100 -529.44435 -529.44435 -54491.346 5984.1943 -44464.769 -124993.46 -529.44435 0 628200 -529.48796 -529.48796 23977.13 -19309.119 35059.372 56181.137 -529.48796 0 628293 -529.48852 -529.48852 -12698.242 -45060.009 12947.796 -5982.5125 -529.48852 0 Loop time of 3.62782 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 = max force evaluations Energy initial, next-to-last, final = -528.419064244 -529.488519822 -529.488520047 Force two-norm initial, final = 174.87 38.954 Force max component initial, final = 163.639 35.4952 Final line search alpha, max atom move = 1.32963e-07 4.71954e-06 Iterations, force evaluations = 503 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8302 | 2.8302 | 2.8302 | 0.0 | 78.01 Neigh | 0.28627 | 0.28627 | 0.28627 | 0.0 | 7.89 Comm | 0.1341 | 0.1341 | 0.1341 | 0.0 | 3.70 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.00 Modify | 0.0048308 | 0.0048308 | 0.0048308 | 0.0 | 0.13 Other | | 0.3723 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 761 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 : 628293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628293 -528.35546 -528.35546 -793.11632 -22574.191 18167.206 2027.6361 -528.35546 0 628300 -528.35547 -528.35547 -16625.209 -817.36488 -16139.71 -32918.552 -528.35547 0 628400 -528.35548 -528.35548 -5661.8294 -6285.35 -1964.4502 -8735.6879 -528.35548 0 628500 -528.35549 -528.35549 -5727.3017 -6072.7671 -2213.6732 -8895.4647 -528.35549 0 628600 -528.35551 -528.35551 -8326.0167 -5511.0753 -4810.0831 -14656.892 -528.35551 0 628700 -530.07254 -530.07254 -262205.5 100441.1 -236085.2 -650972.4 -530.07254 0 628762 -530.07344 -530.07344 -26265.75 32211.155 12137.928 -123146.33 -530.07344 0 Loop time of 3.57634 on 1 procs for 469 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.355462266 -530.073435302 -530.073435302 Force two-norm initial, final = 23.461 104.29 Force max component initial, final = 17.7928 94.933 Final line search alpha, max atom move = 2.57171e-08 2.44141e-06 Iterations, force evaluations = 469 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8644 | 2.8644 | 2.8644 | 0.0 | 80.09 Neigh | 0.20101 | 0.20101 | 0.20101 | 0.0 | 5.62 Comm | 0.12909 | 0.12909 | 0.12909 | 0.0 | 3.61 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.00 Modify | 0.0046887 | 0.0046887 | 0.0046887 | 0.0 | 0.13 Other | | 0.377 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 524 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 : 628762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628762 -530.15007 -530.15007 -24032.009 32233.122 18140.074 -122469.22 -530.15007 0 628800 -530.15007 -530.15007 -18043.586 34333.334 20663.604 -109127.69 -530.15007 0 628900 -530.15007 -530.15007 -17818.516 34412.284 20758.431 -108626.26 -530.15007 0 628917 -530.15007 -530.15007 -17818.073 34412.44 20758.617 -108625.28 -530.15007 0 Loop time of 1.07597 on 1 procs for 155 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.150073205 -530.150073762 -530.150073762 Force two-norm initial, final = 104.755 95.5037 Force max component initial, final = 94.9538 84.2202 Final line search alpha, max atom move = 2.89884e-08 2.44141e-06 Iterations, force evaluations = 155 3100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81312 | 0.81312 | 0.81312 | 0.0 | 75.57 Neigh | 0.11245 | 0.11245 | 0.11245 | 0.0 | 10.45 Comm | 0.04161 | 0.04161 | 0.04161 | 0.0 | 3.87 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.0013936 | 0.0013936 | 0.0013936 | 0.0 | 0.13 Other | | 0.1074 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 310 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 : 628917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628917 -530.09723 -530.09723 -17473.24 34572.135 20819.819 -107811.68 -530.09723 0 629000 -530.09928 -530.09928 -196964.02 -14018.987 -69227.056 -507646.01 -530.09928 0 629100 -530.10104 -530.10104 -27051.628 1998.1056 44165.11 -127318.1 -530.10104 0 629103 -530.10104 -530.10104 -27051.596 1998.1167 44165.123 -127318.03 -530.10104 0 Loop time of 1.20063 on 1 procs for 186 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.097232932 -530.101042821 -530.101042821 Force two-norm initial, final = 94.9904 107.535 Force max component initial, final = 83.5894 98.7238 Final line search alpha, max atom move = 2.47297e-08 2.44141e-06 Iterations, force evaluations = 186 3532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93357 | 0.93357 | 0.93357 | 0.0 | 77.76 Neigh | 0.099736 | 0.099736 | 0.099736 | 0.0 | 8.31 Comm | 0.044918 | 0.044918 | 0.044918 | 0.0 | 3.74 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.0015244 | 0.0015244 | 0.0015244 | 0.0 | 0.13 Other | | 0.1209 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 280 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 : 629103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629103 -530.06556 -530.06556 -26785.847 2161.3844 44204.502 -126723.43 -530.06556 0 629200 -530.06617 -530.06617 -214250.48 -33261.215 -64852.934 -544637.29 -530.06617 0 629300 -530.06775 -530.06775 -100863.74 3664.3935 -14359.284 -291896.33 -530.06775 0 629400 -530.06823 -530.06823 -34485.3 25571.548 14956.682 -143984.13 -530.06823 0 629500 -530.06988 -530.06988 -34939.51 22103.059 17913.829 -144835.42 -530.06988 0 629600 -530.07016 -530.07016 -35028.676 22104.553 17814.579 -145005.16 -530.07016 0 629605 -530.07016 -530.07016 -34975.387 22123.197 17837.096 -144886.45 -530.07016 0 Loop time of 3.40695 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.065562363 -530.07016253 -530.07016253 Force two-norm initial, final = 107.123 116.745 Force max component initial, final = 98.261 112.359 Final line search alpha, max atom move = 2.17283e-08 2.44137e-06 Iterations, force evaluations = 502 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6309 | 2.6309 | 2.6309 | 0.0 | 77.22 Neigh | 0.3023 | 0.3023 | 0.3023 | 0.0 | 8.87 Comm | 0.1282 | 0.1282 | 0.1282 | 0.0 | 3.76 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.00 Modify | 0.0044379 | 0.0044379 | 0.0044379 | 0.0 | 0.13 Other | | 0.341 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 862 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 : 629605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629605 -530.05076 -530.05076 -34882.146 22081.074 17844.702 -144572.21 -530.05076 0 629700 -530.05301 -530.05301 -34552.601 12646.432 27316.879 -143621.11 -530.05301 0 629707 -530.05301 -530.05301 -34551.69 12646.756 27317.259 -143619.08 -530.05301 0 Loop time of 0.656203 on 1 procs for 102 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.050762643 -530.053006271 -530.053006271 Force two-norm initial, final = 116.505 116.468 Force max component initial, final = 112.113 111.381 Final line search alpha, max atom move = 2.19194e-08 2.44141e-06 Iterations, force evaluations = 102 2067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51091 | 0.51091 | 0.51091 | 0.0 | 77.86 Neigh | 0.05553 | 0.05553 | 0.05553 | 0.0 | 8.46 Comm | 0.024725 | 0.024725 | 0.024725 | 0.0 | 3.77 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.12 Other | | 0.06421 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 168 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 : 629707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629707 -530.11996 -530.11996 116838.62 53588.625 88685.262 208241.97 -530.11996 0 629800 -530.12715 -530.12715 -26038.13 20406.384 28057.992 -126578.77 -530.12715 0 629900 -530.12851 -530.12851 -35959.484 25713.6 12656.845 -146248.9 -530.12851 0 630000 -530.1295 -530.1295 -36291.091 28872.225 8842.1893 -146587.69 -530.1295 0 630100 -530.13038 -530.13038 -37072.495 25927.141 10985.512 -148130.14 -530.13038 0 630159 -530.13086 -530.13086 -26167.068 49767.386 -4561.7918 -123706.8 -530.13086 0 Loop time of 3.06285 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 = -530.119957596 -530.130861576 -530.130861576 Force two-norm initial, final = 203.337 106.265 Force max component initial, final = 161.497 95.9573 Final line search alpha, max atom move = 2.54426e-08 2.44141e-06 Iterations, force evaluations = 452 8883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3799 | 2.3799 | 2.3799 | 0.0 | 77.70 Neigh | 0.25655 | 0.25655 | 0.25655 | 0.0 | 8.38 Comm | 0.11407 | 0.11407 | 0.11407 | 0.0 | 3.72 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.00 Modify | 0.0041955 | 0.0041955 | 0.0041955 | 0.0 | 0.14 Other | | 0.308 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 702 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 : 630159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630159 -530.02453 -530.02453 -860015.09 -203525.23 -342771.95 -2033748.1 -530.02453 0 630200 -530.08847 -530.08847 -1641416.5 -466286.95 -721097.75 -3736864.9 -530.08847 0 630300 -530.10421 -530.10421 429.46904 167608.5 -100949.18 -65370.914 -530.10421 0 630400 -530.12015 -530.12015 -414566.03 -175309.11 -95129.388 -973259.59 -530.12015 0 630500 -530.29437 -530.29437 -90857.973 211560.84 -207611.01 -276523.74 -530.29437 0 630600 -530.30294 -530.30294 -204921.22 -13752.313 -79299.43 -521711.91 -530.30294 0 630689 -530.30443 -530.30443 -18490.679 78147.25 -27939.293 -105679.99 -530.30443 0 Loop time of 3.33766 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.024525487 -530.304424985 -530.304428092 Force two-norm initial, final = 1715.79 113.439 Force max component initial, final = 1577.5 82.0032 Final line search alpha, max atom move = 1.90072e-08 1.55865e-06 Iterations, force evaluations = 530 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6183 | 2.6183 | 2.6183 | 0.0 | 78.45 Neigh | 0.25607 | 0.25607 | 0.25607 | 0.0 | 7.67 Comm | 0.12311 | 0.12311 | 0.12311 | 0.0 | 3.69 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.0044839 | 0.0044839 | 0.0044839 | 0.0 | 0.13 Other | | 0.3356 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 728 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 : 630689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630689 -530.10532 -530.10532 -18134.026 78223.573 -27788.011 -104837.64 -530.10532 0 630700 -530.10538 -530.10538 -35285.103 5821.3166 31521.186 -143197.81 -530.10538 0 630800 -530.10593 -530.10593 -21882.246 52700.785 -5164.9632 -113182.56 -530.10593 0 630900 -530.10652 -530.10652 -279336.82 -42533.177 -108989.8 -686487.47 -530.10652 0 631000 -530.10703 -530.10703 -22847.097 52175.163 -5502.0939 -115214.36 -530.10703 0 631100 -530.10741 -530.10741 88966.18 69534.749 63583.818 133779.97 -530.10741 0 631200 -530.11297 -530.11297 -14602.607 -5147.5495 57703.296 -96363.566 -530.11297 0 631210 -530.11303 -530.11303 -24086.262 67642.036 -22616.25 -117284.57 -530.11303 0 Loop time of 3.3893 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 = max force evaluations Energy initial, next-to-last, final = -530.105318692 -530.113000634 -530.113026774 Force two-norm initial, final = 109.089 110.675 Force max component initial, final = 81.3488 91.0278 Final line search alpha, max atom move = 6.02259e-09 5.48223e-07 Iterations, force evaluations = 521 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6191 | 2.6191 | 2.6191 | 0.0 | 77.28 Neigh | 0.30125 | 0.30125 | 0.30125 | 0.0 | 8.89 Comm | 0.12722 | 0.12722 | 0.12722 | 0.0 | 3.75 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.0044034 | 0.0044034 | 0.0044034 | 0.0 | 0.13 Other | | 0.3372 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 854 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 : 631210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631210 -530.15852 -530.15852 -24270.451 67521.584 -22677.352 -117655.59 -530.15852 0 631300 -530.15935 -530.15935 -33613.871 -551.07411 38263.421 -138553.96 -530.15935 0 631400 -530.16063 -530.16063 -38828.226 19695.518 13786.833 -149967.03 -530.16063 0 631500 -530.16095 -530.16095 -39324.442 18535.285 14532.261 -151040.87 -530.16095 0 631600 -530.1612 -530.1612 -40143.288 18527.489 13880.039 -152837.39 -530.1612 0 631655 -530.16129 -530.16129 -38931.9 18923.647 14410.096 -150129.44 -530.16129 0 Loop time of 3.05673 on 1 procs for 445 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.158524993 -530.161293258 -530.161293258 Force two-norm initial, final = 110.876 120.199 Force max component initial, final = 91.3123 116.525 Final line search alpha, max atom move = 2.09518e-08 2.44141e-06 Iterations, force evaluations = 445 8528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3374 | 2.3374 | 2.3374 | 0.0 | 76.47 Neigh | 0.28863 | 0.28863 | 0.28863 | 0.0 | 9.44 Comm | 0.11649 | 0.11649 | 0.11649 | 0.0 | 3.81 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.0039735 | 0.0039735 | 0.0039735 | 0.0 | 0.13 Other | | 0.3102 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 760 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 : 631655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631655 -530.22347 -530.22347 -39068.454 18990.042 14360.024 -150555.43 -530.22347 0 631700 -530.22386 -530.22386 -895378.05 -282563.78 -346275.95 -2057294.4 -530.22386 0 631800 -530.22663 -530.22663 98584.405 67755.755 71690.129 156307.33 -530.22663 0 631900 -530.22783 -530.22783 -39128.349 21675.523 11149.578 -150210.15 -530.22783 0 631942 -530.22813 -530.22813 -34846.47 -89.654943 36253.099 -140702.85 -530.22813 0 Loop time of 1.76092 on 1 procs for 287 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.223468353 -530.228133199 -530.228133199 Force two-norm initial, final = 120.521 116.008 Force max component initial, final = 116.854 109.222 Final line search alpha, max atom move = 2.23527e-08 2.44141e-06 Iterations, force evaluations = 287 5576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3687 | 1.3687 | 1.3687 | 0.0 | 77.73 Neigh | 0.15252 | 0.15252 | 0.15252 | 0.0 | 8.66 Comm | 0.065967 | 0.065967 | 0.065967 | 0.0 | 3.75 Output | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.00 Modify | 0.0021827 | 0.0021827 | 0.0021827 | 0.0 | 0.12 Other | | 0.1715 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 430 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 : 631942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631942 -530.30113 -530.30113 -34931.789 161.65346 36221.485 -141178.51 -530.30113 0 632000 -530.30126 -530.30126 -11420.139 -9187.6286 63781.331 -88854.119 -530.30126 0 632100 -530.30441 -530.30441 -232762.55 -107704.93 -9168.6142 -581414.11 -530.30441 0 632200 -530.30656 -530.30656 -213003.09 -270144.15 168692.94 -537558.06 -530.30656 0 632300 -530.30738 -530.30738 -39750.448 18304.583 13623.892 -151179.82 -530.30738 0 632310 -530.30738 -530.30738 -39745.887 18306.181 13625.822 -151169.66 -530.30738 0 Loop time of 2.27885 on 1 procs for 368 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.301125273 -530.307375084 -530.307375084 Force two-norm initial, final = 116.348 120.921 Force max component initial, final = 109.589 117.366 Final line search alpha, max atom move = 2.08016e-08 2.44141e-06 Iterations, force evaluations = 368 7150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7698 | 1.7698 | 1.7698 | 0.0 | 77.66 Neigh | 0.19999 | 0.19999 | 0.19999 | 0.0 | 8.78 Comm | 0.085011 | 0.085011 | 0.085011 | 0.0 | 3.73 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.0029664 | 0.0029664 | 0.0029664 | 0.0 | 0.13 Other | | 0.221 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 598 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 : 632310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632310 -525.61883 -525.61883 -23669583 -15739772 -1393991.8 -53874986 -525.61883 0 632400 -531.5037 -531.5037 -192556.09 122095.41 -200935.43 -498828.25 -531.5037 0 632500 -531.51498 -531.51498 -25035.235 138808.65 -95160.914 -118753.44 -531.51498 0 632600 -531.51788 -531.51788 -292556.86 90480.991 -257360.65 -710790.94 -531.51788 0 632700 -531.51855 -531.51855 -20207.759 -48198.088 95512.366 -107937.55 -531.51855 0 632800 -531.52057 -531.52057 -40038.849 44800.16 -14888.088 -150028.62 -531.52057 0 632849 -531.58094 -531.58094 -37382.279 9551.4014 17866.054 -139564.29 -531.58094 0 Loop time of 3.468 on 1 procs for 539 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.618825752 -531.580937362 -531.580937377 Force two-norm initial, final = 45565.1 116.934 Force max component initial, final = 41826.6 108.596 Final line search alpha, max atom move = 2.24262e-08 2.4354e-06 Iterations, force evaluations = 539 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7133 | 2.7133 | 2.7133 | 0.0 | 78.24 Neigh | 0.27292 | 0.27292 | 0.27292 | 0.0 | 7.87 Comm | 0.12842 | 0.12842 | 0.12842 | 0.0 | 3.70 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.0044596 | 0.0044596 | 0.0044596 | 0.0 | 0.13 Other | | 0.3488 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 762 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 : 632849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632849 -530.57696 -530.57696 340050.79 245178.82 40507.239 734466.31 -530.57696 0 632900 -530.5849 -530.5849 -232359.56 100575.61 -256448.35 -541205.96 -530.5849 0 633000 -530.61363 -530.61363 -26081.606 58085.994 -25886.817 -110444 -530.61363 0 633100 -530.61425 -530.61425 -103789.38 -8931.2427 -18228.77 -284208.12 -530.61425 0 633200 -530.61775 -530.61775 -45291.792 25339.547 -5808.5219 -155406.4 -530.61775 0 633300 -530.61968 -530.61968 -41295.896 -18421.093 39967.485 -145434.08 -530.61968 0 633333 -530.61972 -530.61972 -41789.803 37634.288 -16629.528 -146374.17 -530.61972 0 Loop time of 2.80711 on 1 procs for 484 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.576956896 -530.61971775 -530.61971775 Force two-norm initial, final = 636.861 121.958 Force max component initial, final = 571.263 113.879 Final line search alpha, max atom move = 2.14386e-08 2.44141e-06 Iterations, force evaluations = 484 9375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2382 | 2.2382 | 2.2382 | 0.0 | 79.73 Neigh | 0.19156 | 0.19156 | 0.19156 | 0.0 | 6.82 Comm | 0.10256 | 0.10256 | 0.10256 | 0.0 | 3.65 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.0034392 | 0.0034392 | 0.0034392 | 0.0 | 0.12 Other | | 0.2712 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 597 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 : 633333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633333 -526.35477 -526.35477 10583202 774424.14 24520848 6454334.5 -526.35477 0 633400 -529.00428 -529.00428 -17715284 10837875 -8039907.2 -55943819 -529.00428 0 633500 -533.61164 -533.61164 1174988.6 354501.61 560565.2 2609899 -533.61164 0 633600 -533.61829 -533.61829 -86721.344 -90934.091 218403.49 -387633.43 -533.61829 0 633700 -533.61829 -533.61829 -85708.26 -90526.166 218681.68 -385280.29 -533.61829 0 633800 -533.61829 -533.61829 -85679.796 -90514.696 218689.46 -385214.15 -533.61829 0 633825 -533.61829 -533.61829 -85679.344 -90514.513 218689.58 -385213.1 -533.61829 0 Loop time of 2.80694 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 = -526.354766742 -533.618288241 -533.618288241 Force two-norm initial, final = 20107.8 374.691 Force max component initial, final = 19076.8 300 Final line search alpha, max atom move = 1.62761e-08 4.88281e-06 Iterations, force evaluations = 492 9071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1919 | 2.1919 | 2.1919 | 0.0 | 78.09 Neigh | 0.25264 | 0.25264 | 0.25264 | 0.0 | 9.00 Comm | 0.10165 | 0.10165 | 0.10165 | 0.0 | 3.62 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.0034189 | 0.0034189 | 0.0034189 | 0.0 | 0.12 Other | | 0.2572 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 787 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633825 -530.71193 -530.71193 -179029.52 -98331.015 11031.138 -449788.69 -530.71193 0 633843 -530.712 -530.712 -49284.103 6469.9833 6454.093 -160776.38 -530.712 0 Loop time of 0.107267 on 1 procs for 18 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.711930952 -530.712004374 -530.712004374 Force two-norm initial, final = 365.185 127.709 Force max component initial, final = 350.233 125.19 Final line search alpha, max atom move = 1.95016e-08 2.44141e-06 Iterations, force evaluations = 18 355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084182 | 0.084182 | 0.084182 | 0.0 | 78.48 Neigh | 0.0093815 | 0.0093815 | 0.0093815 | 0.0 | 8.75 Comm | 0.0038707 | 0.0038707 | 0.0038707 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.12 Other | | 0.009707 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 30 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633843 -530.75337 -530.75337 -46283.539 8619.5978 6513.3143 -153983.53 -530.75337 0 633900 -530.75425 -530.75425 -24386.998 55200.064 -22962.221 -105398.84 -530.75425 0 634000 -530.75436 -530.75436 -44596.45 34775.813 -18306.993 -150258.17 -530.75436 0 634100 -530.75469 -530.75469 -42996.14 38548.23 -20914.13 -146622.52 -530.75469 0 634200 -530.75964 -530.75964 -51159.481 5508.7101 5224.3536 -164211.51 -530.75964 0 634300 -530.76042 -530.76042 -177078.15 -295047.87 208530.12 -444716.7 -530.76042 0 634360 -530.76111 -530.76111 86787.246 91662.594 25869.752 142829.39 -530.76111 0 Loop time of 3.42758 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 = max force evaluations Energy initial, next-to-last, final = -530.753369391 -530.761075884 -530.761109231 Force two-norm initial, final = 122.582 138.061 Force max component initial, final = 119.901 111.248 Final line search alpha, max atom move = 1.31607e-07 1.4641e-05 Iterations, force evaluations = 517 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.664 | 2.664 | 2.664 | 0.0 | 77.72 Neigh | 0.30556 | 0.30556 | 0.30556 | 0.0 | 8.91 Comm | 0.12496 | 0.12496 | 0.12496 | 0.0 | 3.65 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.0041857 | 0.0041857 | 0.0041857 | 0.0 | 0.12 Other | | 0.3288 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 862 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 : 634360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634360 -530.77942 -530.77942 86603.746 91665.317 25781.811 142364.11 -530.77942 0 634400 -530.7795 -530.7795 -152275.94 -32798.562 -35115.985 -388913.26 -530.7795 0 634457 -530.78353 -530.78353 -50187.294 20077.671 -9205.667 -161433.89 -530.78353 0 Loop time of 0.575903 on 1 procs for 97 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.779420463 -530.783531721 -530.783531721 Force two-norm initial, final = 137.762 129.091 Force max component initial, final = 110.88 125.752 Final line search alpha, max atom move = 1.94144e-08 2.44141e-06 Iterations, force evaluations = 97 1853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44905 | 0.44905 | 0.44905 | 0.0 | 77.97 Neigh | 0.050948 | 0.050948 | 0.050948 | 0.0 | 8.85 Comm | 0.021186 | 0.021186 | 0.021186 | 0.0 | 3.68 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.12 Other | | 0.05399 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 154 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 : 634457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634457 -530.7766 -530.7766 -50296.575 20034.113 -9243.2567 -161680.58 -530.7766 0 634500 -530.77679 -530.77679 -51763.355 10632.768 -1089.8926 -164832.94 -530.77679 0 634600 -530.78079 -530.78079 -117037.46 -43062.23 1547.6614 -309597.8 -530.78079 0 634700 -530.78122 -530.78122 -52024.848 5406.7242 3407.3308 -164888.6 -530.78122 0 634800 -530.78251 -530.78251 -52449.003 10167.75 -2145.5667 -165369.19 -530.78251 0 634900 -530.78286 -530.78286 65815.368 52226.656 47276.94 97942.507 -530.78286 0 634973 -530.7829 -530.7829 -25413.403 15705.159 14402.025 -106347.39 -530.7829 0 Loop time of 3.14492 on 1 procs for 516 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.776603182 -530.782898015 -530.782898015 Force two-norm initial, final = 129.272 95.8846 Force max component initial, final = 125.941 82.8592 Final line search alpha, max atom move = 2.94643e-08 2.44139e-06 Iterations, force evaluations = 516 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4533 | 2.4533 | 2.4533 | 0.0 | 78.01 Neigh | 0.27861 | 0.27861 | 0.27861 | 0.0 | 8.86 Comm | 0.11492 | 0.11492 | 0.11492 | 0.0 | 3.65 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.0037169 | 0.0037169 | 0.0037169 | 0.0 | 0.12 Other | | 0.2943 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 844 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 : 634973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634973 -530.75064 -530.75064 -25418.453 15628.578 14418.391 -106302.33 -530.75064 0 635000 -530.75073 -530.75073 -47364.692 22027.405 -9707.98 -154413.5 -530.75073 0 635080 -530.75096 -530.75096 -43840.557 -22697.602 37641.943 -146466.01 -530.75096 0 Loop time of 0.642358 on 1 procs for 107 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.750644898 -530.75095903 -530.75095903 Force two-norm initial, final = 95.8445 122.961 Force max component initial, final = 82.8207 114.114 Final line search alpha, max atom move = 2.13945e-08 2.44141e-06 Iterations, force evaluations = 107 2093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50309 | 0.50309 | 0.50309 | 0.0 | 78.32 Neigh | 0.055844 | 0.055844 | 0.055844 | 0.0 | 8.69 Comm | 0.023427 | 0.023427 | 0.023427 | 0.0 | 3.65 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.12 Other | | 0.05924 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 176 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 : 635080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635080 -530.64063 -530.64063 3161337.6 1005268.9 1344030.9 7134712.9 -530.64063 0 635100 -531.72315 -531.72315 -66788.867 230897.66 -226029.9 -205234.36 -531.72315 0 635200 -531.7241 -531.7241 -28945.337 6726.3092 22724.394 -116286.72 -531.7241 0 635300 -531.7247 -531.7247 -30501.144 -18295.118 42506.973 -115715.29 -531.7247 0 635400 -531.72475 -531.72475 -31638.608 49575.728 -25129.291 -119362.26 -531.72475 0 635500 -531.72479 -531.72479 -26179.14 -28095.723 56331.527 -106773.22 -531.72479 0 635542 -531.72479 -531.72479 -26172.91 -28093.34 56333.965 -106759.35 -531.72479 0 Loop time of 2.89956 on 1 procs for 462 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.64062802 -531.724789255 -531.724789255 Force two-norm initial, final = 6030.88 106.53 Force max component initial, final = 5558.75 83.1793 Final line search alpha, max atom move = 2.93511e-08 2.4414e-06 Iterations, force evaluations = 462 9034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.238 | 2.238 | 2.238 | 0.0 | 77.18 Neigh | 0.28372 | 0.28372 | 0.28372 | 0.0 | 9.78 Comm | 0.10641 | 0.10641 | 0.10641 | 0.0 | 3.67 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.0034626 | 0.0034626 | 0.0034626 | 0.0 | 0.12 Other | | 0.2679 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 868 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 : 635542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635542 -530.61953 -530.61953 -24208.297 -27513.278 57243.471 -102355.08 -530.61953 0 635600 -530.61968 -530.61968 -45848.91 -23218.011 36243.077 -150571.8 -530.61968 0 635700 -530.62006 -530.62006 -52560.175 9747.1804 -2083.0364 -165344.67 -530.62006 0 635800 -530.62055 -530.62055 -46612.704 33780.844 -21626.13 -151992.83 -530.62055 0 635900 -530.62078 -530.62078 -51880.813 -5100.3331 13236.472 -163778.58 -530.62078 0 636000 -530.62576 -530.62576 -53120.489 -7708.4711 14198.368 -165851.36 -530.62576 0 636043 -530.62597 -530.62597 -51335.785 21338.717 -13571.329 -161774.74 -530.62597 0 Loop time of 3.3198 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 = max force evaluations Energy initial, next-to-last, final = -530.619526916 -530.625965343 -530.625965364 Force two-norm initial, final = 102.224 129.844 Force max component initial, final = 79.7506 126.079 Final line search alpha, max atom move = 1.93111e-08 2.43474e-06 Iterations, force evaluations = 501 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6088 | 2.6088 | 2.6088 | 0.0 | 78.58 Neigh | 0.26817 | 0.26817 | 0.26817 | 0.0 | 8.08 Comm | 0.11985 | 0.11985 | 0.11985 | 0.0 | 3.61 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.0041089 | 0.0041089 | 0.0041089 | 0.0 | 0.12 Other | | 0.3187 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 784 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 : 636043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636043 -530.53543 -530.53543 -50974.472 21328.362 -13392.733 -160859.04 -530.53543 0 636100 -530.53572 -530.53572 -53168.128 11089.51 -4871.0686 -165722.83 -530.53572 0 636200 -530.53605 -530.53605 66625.855 66570.523 32637.116 100669.93 -530.53605 0 636300 -530.53641 -530.53641 33222.148 35582.847 37678.04 26405.557 -530.53641 0 636400 -530.53692 -530.53692 -45715.049 36997.226 -25221.504 -148920.87 -530.53692 0 636478 -530.53711 -530.53711 -49809.119 -16013.612 24727.002 -158140.75 -530.53711 0 Loop time of 2.72734 on 1 procs for 435 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.535430497 -530.537111399 -530.537111399 Force two-norm initial, final = 129.132 128.92 Force max component initial, final = 125.36 123.25 Final line search alpha, max atom move = 1.98085e-08 2.44141e-06 Iterations, force evaluations = 435 8529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1281 | 2.1281 | 2.1281 | 0.0 | 78.03 Neigh | 0.24207 | 0.24207 | 0.24207 | 0.0 | 8.88 Comm | 0.098929 | 0.098929 | 0.098929 | 0.0 | 3.63 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.0033984 | 0.0033984 | 0.0033984 | 0.0 | 0.12 Other | | 0.2548 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 734 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 : 636478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636478 -530.43817 -530.43817 -49413.928 -16045.561 24891.927 -157088.15 -530.43817 0 636500 -530.43826 -530.43826 -255613.78 -57283.496 -94188.831 -615369 -530.43826 0 636600 -530.43865 -530.43865 32385.666 34689.767 37586.052 24881.178 -530.43865 0 636700 -530.43895 -530.43895 -33224.376 -31113.185 52487.694 -121047.64 -530.43895 0 636755 -530.43914 -530.43914 -53835.788 362.92922 4861.4633 -166731.76 -530.43914 0 Loop time of 1.75974 on 1 procs for 277 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.438169029 -530.439141384 -530.439141384 Force two-norm initial, final = 128.156 132.576 Force max component initial, final = 122.429 129.949 Final line search alpha, max atom move = 1.87874e-08 2.44141e-06 Iterations, force evaluations = 277 5407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3687 | 1.3687 | 1.3687 | 0.0 | 77.78 Neigh | 0.15934 | 0.15934 | 0.15934 | 0.0 | 9.05 Comm | 0.063973 | 0.063973 | 0.063973 | 0.0 | 3.64 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.0021539 | 0.0021539 | 0.0021539 | 0.0 | 0.12 Other | | 0.1655 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 472 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 : 636755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636755 -530.33737 -530.33737 -53574.15 117.24173 4888.0972 -165727.79 -530.33737 0 636800 -530.3375 -530.3375 -51101.737 24864.525 -18022.955 -160146.78 -530.3375 0 636900 -530.33781 -530.33781 -140803.2 -18247.365 -44622.006 -359540.21 -530.33781 0 636956 -530.33795 -530.33795 -53263.117 -8046.211 13236.091 -164979.23 -530.33795 0 Loop time of 1.29353 on 1 procs for 201 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.337371413 -530.33795068 -530.33795068 Force two-norm initial, final = 131.808 132.135 Force max component initial, final = 129.166 128.586 Final line search alpha, max atom move = 1.89866e-08 2.44141e-06 Iterations, force evaluations = 201 3973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0037 | 1.0037 | 1.0037 | 0.0 | 77.59 Neigh | 0.11973 | 0.11973 | 0.11973 | 0.0 | 9.26 Comm | 0.046903 | 0.046903 | 0.046903 | 0.0 | 3.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.0015593 | 0.0015593 | 0.0015593 | 0.0 | 0.12 Other | | 0.1216 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 354 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 : 636956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636956 -530.23833 -530.23833 -52982.093 -8155.6834 13215.282 -164005.88 -530.23833 0 637000 -530.23858 -530.23858 -39190.605 55732.113 -40166.467 -133137.46 -530.23858 0 637100 -530.24562 -530.24562 -376265.9 -656421.83 409482.51 -881858.37 -530.24562 0 637121 -530.25071 -530.25071 -56687.307 2954.938 -3386.6128 -169630.25 -530.25071 0 Loop time of 1.10848 on 1 procs for 165 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.238333475 -530.250707394 -530.250707394 Force two-norm initial, final = 131.399 134.905 Force max component initial, final = 127.827 132.279 Final line search alpha, max atom move = 1.84565e-08 2.44141e-06 Iterations, force evaluations = 165 3129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86774 | 0.86774 | 0.86774 | 0.0 | 78.28 Neigh | 0.087962 | 0.087962 | 0.087962 | 0.0 | 7.94 Comm | 0.040694 | 0.040694 | 0.040694 | 0.0 | 3.67 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.0014293 | 0.0014293 | 0.0014293 | 0.0 | 0.13 Other | | 0.1106 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 234 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 : 637121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637121 -530.16028 -530.16028 -56041.747 3662.1597 -3258.7976 -168528.6 -530.16028 0 637200 -530.16438 -530.16438 -164357.56 11762.381 -96519.647 -408315.41 -530.16438 0 637300 -530.16496 -530.16496 -33413.569 55415.011 -38418.016 -117237.7 -530.16496 0 637400 -530.16526 -530.16526 -30541.525 -37207.083 56665.582 -111083.07 -530.16526 0 637500 -530.16575 -530.16575 -59802.836 -3690.2936 199.22049 -175917.44 -530.16575 0 637583 -530.166 -530.166 -45268.268 -32027.237 39894.392 -143671.96 -530.166 0 Loop time of 2.82362 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 = -530.160282196 -530.16599775 -530.16599775 Force two-norm initial, final = 134.061 124.136 Force max component initial, final = 131.409 112.055 Final line search alpha, max atom move = 2.17876e-08 2.4414e-06 Iterations, force evaluations = 462 8971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2039 | 2.2039 | 2.2039 | 0.0 | 78.05 Neigh | 0.24598 | 0.24598 | 0.24598 | 0.0 | 8.71 Comm | 0.10345 | 0.10345 | 0.10345 | 0.0 | 3.66 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.0034499 | 0.0034499 | 0.0034499 | 0.0 | 0.12 Other | | 0.2668 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 734 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 : 637583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637583 -530.09203 -530.09203 -45041.184 -31973.873 39817.468 -142967.15 -530.09203 0 637600 -530.09206 -530.09206 24217.499 25077.295 36528.344 11046.859 -530.09206 0 637700 -530.09301 -530.09301 -57510.098 1458.7389 -3565.393 -170423.64 -530.09301 0 637800 -530.09374 -530.09374 -57752.719 11449.39 -13693.387 -171014.16 -530.09374 0 637861 -530.09382 -530.09382 -50746.112 30446.319 -27426.527 -155258.13 -530.09382 0 Loop time of 1.83366 on 1 procs for 278 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.09202534 -530.093817892 -530.093817892 Force two-norm initial, final = 123.614 128.225 Force max component initial, final = 111.5 121.096 Final line search alpha, max atom move = 2.01609e-08 2.44141e-06 Iterations, force evaluations = 278 5506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4379 | 1.4379 | 1.4379 | 0.0 | 78.42 Neigh | 0.1507 | 0.1507 | 0.1507 | 0.0 | 8.22 Comm | 0.066555 | 0.066555 | 0.066555 | 0.0 | 3.63 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.0022452 | 0.0022452 | 0.0022452 | 0.0 | 0.12 Other | | 0.1762 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 438 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 : 637861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637861 -530.04183 -530.04183 -50529.279 30612.024 -27485.175 -154714.69 -530.04183 0 637900 -530.04208 -530.04208 -57609.549 -1846.428 -528.95369 -170453.26 -530.04208 0 638000 -530.04257 -530.04257 59661.444 92304.85 -3780.3667 90459.85 -530.04257 0 638100 -530.0431 -530.0431 -177098.74 -18298.222 -77267.497 -435730.49 -530.0431 0 638162 -530.04328 -530.04328 -56954.502 -10636.455 8583.6639 -168810.72 -530.04328 0 Loop time of 2.14598 on 1 procs for 301 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.041830242 -530.043278246 -530.043278246 Force two-norm initial, final = 127.856 135.197 Force max component initial, final = 120.67 131.673 Final line search alpha, max atom move = 1.85414e-08 2.44141e-06 Iterations, force evaluations = 301 5941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6854 | 1.6854 | 1.6854 | 0.0 | 78.54 Neigh | 0.16446 | 0.16446 | 0.16446 | 0.0 | 7.66 Comm | 0.077253 | 0.077253 | 0.077253 | 0.0 | 3.60 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.0028427 | 0.0028427 | 0.0028427 | 0.0 | 0.13 Other | | 0.2159 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 444 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 : 638162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638162 -530.45095 -530.45095 -2520954.8 -582521.24 -1150081.4 -5830261.8 -530.45095 0 638200 -530.95318 -530.95318 -17664036 -8290801.1 -5673316 -39027992 -530.95318 0 638300 -531.9406 -531.9406 -48709.635 -26639.371 27737.752 -147227.29 -531.9406 0 638400 -531.94103 -531.94103 -54074.605 29054.155 -28766.748 -162511.22 -531.94103 0 638500 -531.94189 -531.94189 -248180.67 -64437.932 -85236.899 -594867.18 -531.94189 0 638600 -531.98474 -531.98474 -57406.913 29848.096 -39536.386 -162532.45 -531.98474 0 638660 -531.98482 -531.98482 -36327.009 -50985.34 56565.886 -114561.57 -531.98482 0 Loop time of 3.16831 on 1 procs for 498 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.450947164 -531.984824759 -531.984824759 Force two-norm initial, final = 5005.37 116.131 Force max component initial, final = 4547.58 89.5544 Final line search alpha, max atom move = 2.72617e-08 2.44141e-06 Iterations, force evaluations = 498 9646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4928 | 2.4928 | 2.4928 | 0.0 | 78.68 Neigh | 0.24965 | 0.24965 | 0.24965 | 0.0 | 7.88 Comm | 0.1169 | 0.1169 | 0.1169 | 0.0 | 3.69 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.00 Modify | 0.0039327 | 0.0039327 | 0.0039327 | 0.0 | 0.12 Other | | 0.3049 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 729 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 : 638660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638660 -530.18748 -530.18748 4179789.3 9315216.4 321528.27 2902623.3 -530.18748 0 638700 -531.166 -531.166 161528.73 320542.98 113284.22 50758.977 -531.166 0 638800 -531.17651 -531.17651 -60081.209 25205.33 -48585.562 -156863.4 -531.17651 0 638900 -531.17713 -531.17713 576.33531 -8103.978 5166.6162 4666.3677 -531.17713 0 639000 -531.17715 -531.17715 -32815.111 -23046.418 -8098.0965 -67300.82 -531.17715 0 639100 -531.17717 -531.17717 -17352.74 1191.5818 -8961.6198 -44288.182 -531.17717 0 639151 -531.17718 -531.17718 -10607.797 899.74963 -4926.5231 -27796.619 -531.17718 0 Loop time of 3.08594 on 1 procs for 491 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.187475388 -531.177179736 -531.177179831 Force two-norm initial, final = 7731.65 23.0506 Force max component initial, final = 7279.48 21.7285 Final line search alpha, max atom move = 6.858e-08 1.49014e-06 Iterations, force evaluations = 491 10025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4457 | 2.4457 | 2.4457 | 0.0 | 79.25 Neigh | 0.2162 | 0.2162 | 0.2162 | 0.0 | 7.01 Comm | 0.11116 | 0.11116 | 0.11116 | 0.0 | 3.60 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.0040889 | 0.0040889 | 0.0040889 | 0.0 | 0.13 Other | | 0.3087 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 640 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639151 -530.06458 -530.06458 7712.0556 43698.179 -4096.1686 -16465.844 -530.06458 0 639200 -530.06462 -530.06462 -21319.301 64675.075 -47980.523 -80652.456 -530.06462 0 639300 -530.06671 -530.06671 -272344.19 92125.06 -272288.75 -636868.87 -530.06671 0 639400 -530.06826 -530.06826 -50758.511 38524.447 -45322.527 -145477.45 -530.06826 0 639500 -530.06852 -530.06852 -65054.547 -18272.733 406.30256 -177297.21 -530.06852 0 639600 -530.0687 -530.0687 -63527.348 4815.5545 -21594.334 -173803.27 -530.0687 0 639657 -530.06907 -530.06907 -61943.274 41048.225 -56775.887 -170102.16 -530.06907 0 Loop time of 3.29143 on 1 procs for 506 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.064583686 -530.069070473 -530.069070553 Force two-norm initial, final = 36.8331 147.905 Force max component initial, final = 34.1574 132.997 Final line search alpha, max atom move = 1.34721e-08 1.79175e-06 Iterations, force evaluations = 506 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5835 | 2.5835 | 2.5835 | 0.0 | 78.49 Neigh | 0.25858 | 0.25858 | 0.25858 | 0.0 | 7.86 Comm | 0.12061 | 0.12061 | 0.12061 | 0.0 | 3.66 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.0041668 | 0.0041668 | 0.0041668 | 0.0 | 0.13 Other | | 0.3244 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 746 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 : 639657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639657 -530.09997 -530.09997 -62034.098 41063.744 -56780.104 -170385.93 -530.09997 0 639700 -530.10006 -530.10006 17126.044 45839.298 233.58028 5305.2535 -530.10006 0 639800 -530.10039 -530.10039 -4743.9851 12279.707 16752.15 -43263.812 -530.10039 0 639900 -530.10792 -530.10792 -64931.299 -17518.879 -1871.1389 -175403.88 -530.10792 0 639972 -530.10807 -530.10807 -65423.943 -7911.923 -11925.929 -176433.98 -530.10807 0 Loop time of 1.8967 on 1 procs for 315 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.099965153 -530.108071062 -530.108071062 Force two-norm initial, final = 148.106 141.186 Force max component initial, final = 133.213 138.007 Final line search alpha, max atom move = 1.76904e-08 2.44141e-06 Iterations, force evaluations = 315 6211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4947 | 1.4947 | 1.4947 | 0.0 | 78.80 Neigh | 0.14735 | 0.14735 | 0.14735 | 0.0 | 7.77 Comm | 0.069286 | 0.069286 | 0.069286 | 0.0 | 3.65 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.0023258 | 0.0023258 | 0.0023258 | 0.0 | 0.12 Other | | 0.183 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 448 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 : 639972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639972 -530.16265 -530.16265 -65612.474 -8019.3814 -11909.917 -176908.12 -530.16265 0 640000 -530.17518 -530.17518 -21974.846 69016.451 -57811.695 -77129.293 -530.17518 0 640054 -530.17533 -530.17533 -65503.922 6419.9615 -29028.441 -173903.29 -530.17533 0 Loop time of 0.479088 on 1 procs for 82 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 = -530.162651969 -530.175334999 -530.175334999 Force two-norm initial, final = 141.54 140.676 Force max component initial, final = 138.368 136.126 Final line search alpha, max atom move = 1.79349e-08 2.44141e-06 Iterations, force evaluations = 82 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37759 | 0.37759 | 0.37759 | 0.0 | 78.81 Neigh | 0.036954 | 0.036954 | 0.036954 | 0.0 | 7.71 Comm | 0.017423 | 0.017423 | 0.017423 | 0.0 | 3.64 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.13 Other | | 0.04647 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 110 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 : 640054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640054 -530.25262 -530.25262 -65654.66 6475.9256 -28983.259 -174456.65 -530.25262 0 640100 -530.25269 -530.25269 3154.7904 10465.982 20818.147 -21819.757 -530.25269 0 640131 -530.25272 -530.25272 -66702.81 -3843.1528 -19460.581 -176804.7 -530.25272 0 Loop time of 0.470684 on 1 procs for 77 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.252624631 -530.252724323 -530.252724323 Force two-norm initial, final = 141.074 141.845 Force max component initial, final = 136.541 138.379 Final line search alpha, max atom move = 1.76428e-08 2.44141e-06 Iterations, force evaluations = 77 1585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36704 | 0.36704 | 0.36704 | 0.0 | 77.98 Neigh | 0.040945 | 0.040945 | 0.040945 | 0.0 | 8.70 Comm | 0.01753 | 0.01753 | 0.01753 | 0.0 | 3.72 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.12 Other | | 0.0446 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 128 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 : 640131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640131 -530.34709 -530.34709 -66785.162 -3563.1003 -19394.247 -177398.14 -530.34709 0 640200 -530.34717 -530.34717 -113442.49 -22121.825 -37281.318 -280924.32 -530.34717 0 640216 -530.34719 -530.34719 -66619.211 -11856.198 -10967.685 -177033.75 -530.34719 0 Loop time of 0.520471 on 1 procs for 85 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.347089604 -530.347186658 -530.347186658 Force two-norm initial, final = 142.288 141.91 Force max component initial, final = 138.844 138.559 Final line search alpha, max atom move = 1.76199e-08 2.44141e-06 Iterations, force evaluations = 85 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40639 | 0.40639 | 0.40639 | 0.0 | 78.08 Neigh | 0.045996 | 0.045996 | 0.045996 | 0.0 | 8.84 Comm | 0.019056 | 0.019056 | 0.019056 | 0.0 | 3.66 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.12 Other | | 0.0484 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 150 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 : 640216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640216 -515.68553 -515.68553 11792840 8141142.8 451606.48 26785772 -515.68553 0 640300 -527.79399 -527.79399 313172.44 -973439.39 1265059.9 647896.77 -527.79399 0 640317 -527.81222 -527.81222 622400.64 199787.12 282330.84 1385083.9 -527.81222 0 Loop time of 0.504175 on 1 procs for 101 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.685534986 -527.812219986 -527.812219986 Force two-norm initial, final = 22908.3 1170.89 Force max component initial, final = 20964.5 1084.49 Final line search alpha, max atom move = 9.00478e-09 9.76562e-06 Iterations, force evaluations = 101 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39528 | 0.39528 | 0.39528 | 0.0 | 78.40 Neigh | 0.04281 | 0.04281 | 0.04281 | 0.0 | 8.49 Comm | 0.018486 | 0.018486 | 0.018486 | 0.0 | 3.67 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.13 Other | | 0.04693 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 140 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 : 640317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640317 -530.29818 -530.29818 20783.842 -213106.87 258816.36 16642.033 -530.29818 0 640400 -530.30058 -530.30058 94974.322 51939.147 53547.649 179436.17 -530.30058 0 640500 -530.30159 -530.30159 106445.62 58025.189 54103.902 207207.77 -530.30159 0 640600 -530.30366 -530.30366 43612.198 31674.007 32496.695 66665.892 -530.30366 0 640700 -530.30489 -530.30489 114926.72 128635.91 -10079.947 226224.19 -530.30489 0 640800 -530.30716 -530.30716 15057.752 26172.641 14955.847 4044.7681 -530.30716 0 640872 -530.3554 -530.3554 11090.686 38041.784 -12080.174 7310.449 -530.3554 0 Loop time of 2.94327 on 1 procs for 555 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.298175301 -530.355396648 -530.355396929 Force two-norm initial, final = 284.533 33.5879 Force max component initial, final = 202.915 29.869 Final line search alpha, max atom move = 1.55153e-07 4.63425e-06 Iterations, force evaluations = 555 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3758 | 2.3758 | 2.3758 | 0.0 | 80.72 Neigh | 0.17353 | 0.17353 | 0.17353 | 0.0 | 5.90 Comm | 0.1048 | 0.1048 | 0.1048 | 0.0 | 3.56 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.0038018 | 0.0038018 | 0.0038018 | 0.0 | 0.13 Other | | 0.2852 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 559 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 : 640872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640872 -530.45527 -530.45527 10674.831 38042.933 -12252.729 6234.2874 -530.45527 0 640900 -530.45551 -530.45551 10937.523 65421.247 -40894.067 8285.3898 -530.45551 0 641000 -530.45766 -530.45766 10667.448 -9122.4059 33821.577 7303.1736 -530.45766 0 641100 -530.45833 -530.45833 23823.075 31816.288 1460.128 38192.81 -530.45833 0 641200 -530.45833 -530.45833 20314.913 30319.602 216.64782 30408.489 -530.45833 0 641225 -530.45833 -530.45833 20314.652 30319.49 216.55569 30407.909 -530.45833 0 Loop time of 2.12749 on 1 procs for 353 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.455272578 -530.458326943 -530.458326943 Force two-norm initial, final = 33.5607 41.4746 Force max component initial, final = 29.9352 23.9357 Final line search alpha, max atom move = 1.01998e-07 2.4414e-06 Iterations, force evaluations = 353 7139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6939 | 1.6939 | 1.6939 | 0.0 | 79.62 Neigh | 0.14507 | 0.14507 | 0.14507 | 0.0 | 6.82 Comm | 0.077628 | 0.077628 | 0.077628 | 0.0 | 3.65 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Modify | 0.0026956 | 0.0026956 | 0.0026956 | 0.0 | 0.13 Other | | 0.2081 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 460 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 : 641225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641225 -530.54723 -530.54723 19891.734 30267.102 59.148975 29348.95 -530.54723 0 641300 -530.54877 -530.54877 93672.645 52138.299 38858.992 190020.64 -530.54877 0 641400 -530.54923 -530.54923 31834.099 18271.858 21951.295 55279.144 -530.54923 0 641500 -530.54969 -530.54969 74084.299 36124.029 37006.305 149122.56 -530.54969 0 641600 -530.55027 -530.55027 70516.868 36296.18 32289.525 142964.9 -530.55027 0 641700 -530.5505 -530.5505 9929.8938 11207.506 11109.437 7472.7378 -530.5505 0 641752 -530.551 -530.551 83601.477 37576.025 40644.848 172583.56 -530.551 0 Loop time of 2.88715 on 1 procs for 527 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.547232338 -530.550994241 -530.550995932 Force two-norm initial, final = 40.9815 163.537 Force max component initial, final = 23.8235 135.905 Final line search alpha, max atom move = 3.18026e-08 4.32213e-06 Iterations, force evaluations = 527 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3133 | 2.3133 | 2.3133 | 0.0 | 80.12 Neigh | 0.18048 | 0.18048 | 0.18048 | 0.0 | 6.25 Comm | 0.10494 | 0.10494 | 0.10494 | 0.0 | 3.63 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.0038247 | 0.0038247 | 0.0038247 | 0.0 | 0.13 Other | | 0.2845 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 585 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 : 641752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641752 -531.23981 -531.23981 6194279.8 4271655.9 279474.08 14031709 -531.23981 0 641800 -532.34047 -532.34047 989683.63 1916609.7 -1177271.7 2229712.9 -532.34047 0 641900 -532.35995 -532.35995 1782581 -52727.684 1491365.5 3909105.2 -532.35995 0 642000 -532.37561 -532.37561 836.82314 11982.796 2692.9776 -12165.304 -532.37561 0 642023 -532.37562 -532.37562 28141.85 46507.913 -11403.834 49321.471 -532.37562 0 Loop time of 1.50544 on 1 procs for 271 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.239811487 -532.375620976 -532.375620976 Force two-norm initial, final = 13097.2 55.3404 Force max component initial, final = 11048.7 38.8365 Final line search alpha, max atom move = 6.28635e-08 2.4414e-06 Iterations, force evaluations = 271 5108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.167 | 1.167 | 1.167 | 0.0 | 77.52 Neigh | 0.13665 | 0.13665 | 0.13665 | 0.0 | 9.08 Comm | 0.056772 | 0.056772 | 0.056772 | 0.0 | 3.77 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.0018556 | 0.0018556 | 0.0018556 | 0.0 | 0.12 Other | | 0.1431 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 450 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 : 642023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642023 -530.6756 -530.6756 14701.171 37473.619 -11721.988 18351.883 -530.6756 0 642100 -530.67591 -530.67591 5395.609 132.51022 18962.914 -2908.5969 -530.67591 0 642200 -530.67611 -530.67611 19482.208 12654.932 16847.551 28944.14 -530.67611 0 642300 -530.67623 -530.67623 11868.253 18522.099 5080.0504 12002.608 -530.67623 0 642400 -530.69098 -530.69098 10137.085 6856.7509 7107.8942 16446.61 -530.69098 0 642500 -530.69102 -530.69102 27408.508 13859.528 13604.997 54760.999 -530.69102 0 642526 -530.69102 -530.69102 3059.1656 4215.8352 4153.5263 808.13519 -530.69102 0 Loop time of 2.82906 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.675598011 -530.691023019 -530.691023024 Force two-norm initial, final = 34.9796 4.96946 Force max component initial, final = 29.5075 3.32258 Final line search alpha, max atom move = 3.48711e-07 1.15862e-06 Iterations, force evaluations = 503 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.311 | 2.311 | 2.311 | 0.0 | 81.69 Neigh | 0.12665 | 0.12665 | 0.12665 | 0.0 | 4.48 Comm | 0.10166 | 0.10166 | 0.10166 | 0.0 | 3.59 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.0037928 | 0.0037928 | 0.0037928 | 0.0 | 0.13 Other | | 0.2859 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 410 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 : 642526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642526 -530.7195 -530.7195 2800.5416 4116.0652 4158.1377 127.42184 -530.7195 0 642600 -530.71972 -530.71972 106212.23 29065.907 59963.792 229607 -530.71972 0 642700 -530.71979 -530.71979 96.720141 954.06425 5159.7414 -5823.6453 -530.71979 0 642800 -530.71982 -530.71982 -15884.669 -7013.5185 339.35151 -40979.841 -530.71982 0 642900 -530.71986 -530.71986 9233.355 -8870.1883 22002.199 14568.054 -530.71986 0 643000 -530.71991 -530.71991 32483.621 24679.002 6401.1702 66370.69 -530.71991 0 643011 -530.71991 -530.71991 3229.5435 973.75884 7315.9248 1398.9467 -530.71991 0 Loop time of 2.8426 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.719495371 -530.719908066 -530.719908135 Force two-norm initial, final = 4.91342 6.24115 Force max component initial, final = 3.2816 5.77393 Final line search alpha, max atom move = 4.49847e-08 2.59738e-07 Iterations, force evaluations = 485 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2998 | 2.2998 | 2.2998 | 0.0 | 80.90 Neigh | 0.14544 | 0.14544 | 0.14544 | 0.0 | 5.12 Comm | 0.10426 | 0.10426 | 0.10426 | 0.0 | 3.67 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.00 Modify | 0.0038259 | 0.0038259 | 0.0038259 | 0.0 | 0.13 Other | | 0.2892 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 462 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643011 -530.72306 -530.72306 3086.9138 855.29813 7377.8273 1027.616 -530.72306 0 643100 -530.7231 -530.7231 1859.5906 3463.6133 3741.3389 -1626.1803 -530.7231 0 643200 -530.72317 -530.72317 32540.391 22271.557 8842.5641 66507.051 -530.72317 0 643300 -530.72319 -530.72319 22764.596 12078.156 11428.609 44787.022 -530.72319 0 643400 -530.72322 -530.72322 15267.03 4234.9433 13423.226 28142.921 -530.72322 0 643499 -530.72447 -530.72447 24825.124 16040.973 7811.5406 50622.857 -530.72447 0 Loop time of 2.80682 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 = max force evaluations Energy initial, next-to-last, final = -530.723062866 -530.724469775 -530.724470855 Force two-norm initial, final = 6.23862 43.1233 Force max component initial, final = 5.82312 39.9725 Final line search alpha, max atom move = 4.52358e-08 1.80819e-06 Iterations, force evaluations = 488 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2902 | 2.2902 | 2.2902 | 0.0 | 81.60 Neigh | 0.12775 | 0.12775 | 0.12775 | 0.0 | 4.55 Comm | 0.10154 | 0.10154 | 0.10154 | 0.0 | 3.62 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.0037773 | 0.0037773 | 0.0037773 | 0.0 | 0.13 Other | | 0.2835 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 426 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 : 643499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643499 -526.37232 -526.37232 -8707181.5 -10419008 -10307421 -5395115.3 -526.37232 0 643500 -526.40571 -526.40571 15132265 -412318.01 -274640.42 46083754 -526.40571 0 643600 -530.64583 -530.64583 26387.925 26895.67 20524.474 31743.632 -530.64583 0 643700 -530.6461 -530.6461 67384.445 39192.711 40494.401 122466.22 -530.6461 0 643800 -530.64631 -530.64631 15195.481 19309.797 19272.971 7003.6751 -530.64631 0 643900 -530.64658 -530.64658 107681.13 55585.479 54981.225 212476.69 -530.64658 0 644000 -530.64718 -530.64718 43564.093 30466.348 30018.923 70207.008 -530.64718 0 644013 -530.64724 -530.64724 -6023.9734 11810.234 10021.816 -39903.97 -530.64724 0 Loop time of 3.09908 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.372324348 -530.647243952 -530.647244547 Force two-norm initial, final = 12635.5 34.0509 Force max component initial, final = 8226.3 31.2893 Final line search alpha, max atom move = 1.56292e-07 4.89026e-06 Iterations, force evaluations = 514 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4812 | 2.4812 | 2.4812 | 0.0 | 80.06 Neigh | 0.18297 | 0.18297 | 0.18297 | 0.0 | 5.90 Comm | 0.1133 | 0.1133 | 0.1133 | 0.0 | 3.66 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.0041053 | 0.0041053 | 0.0041053 | 0.0 | 0.13 Other | | 0.3174 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 572 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644013 -530.60214 -530.60214 -5915.4826 11678.25 10181.646 -39606.344 -530.60214 0 644100 -530.60664 -530.60664 42427.703 28785.464 29687.294 68810.351 -530.60664 0 644200 -530.61455 -530.61455 136893.55 61562.101 68671.938 280446.62 -530.61455 0 644300 -530.61501 -530.61501 37727.347 41221.401 11348.673 60611.968 -530.61501 0 644400 -530.61525 -530.61525 38998.548 38825.075 14708.057 63462.512 -530.61525 0 644500 -530.61667 -530.61667 -32466.45 -805.35092 -1627.6453 -94966.352 -530.61667 0 644532 -530.61681 -530.61681 381.22334 -35048.185 58754.813 -22562.958 -530.61681 0 Loop time of 3.00504 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 = max force evaluations Energy initial, next-to-last, final = -530.602137409 -530.616801158 -530.616810698 Force two-norm initial, final = 33.8503 58.0768 Force max component initial, final = 31.0905 46.1387 Final line search alpha, max atom move = 2.08134e-06 9.60301e-05 Iterations, force evaluations = 519 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4431 | 2.4431 | 2.4431 | 0.0 | 81.30 Neigh | 0.1378 | 0.1378 | 0.1378 | 0.0 | 4.59 Comm | 0.10875 | 0.10875 | 0.10875 | 0.0 | 3.62 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.0041633 | 0.0041633 | 0.0041633 | 0.0 | 0.14 Other | | 0.3111 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 432 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 : 644532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644532 -525.13478 -525.13478 15247316 4010605.7 7291447.3 34439896 -525.13478 0 644600 -527.29972 -527.29972 110752.56 3212.9468 106777.21 222267.53 -527.29972 0 644700 -527.30028 -527.30028 131153.42 62062.989 62481.44 268915.82 -527.30028 0 644800 -527.30075 -527.30075 17079.095 -33294.104 69095.406 15435.985 -527.30075 0 644900 -527.30117 -527.30117 -2877.4115 327.33796 20042.711 -29002.283 -527.30117 0 645000 -527.30555 -527.30555 34064.054 58152.163 -10148.659 54188.659 -527.30555 0 645043 -527.30566 -527.30566 5425.9624 -16444.405 41933.877 -9211.5856 -527.30566 0 Loop time of 2.99284 on 1 procs for 511 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.1347799 -527.30565889 -527.30566009 Force two-norm initial, final = 29294.6 37.9645 Force max component initial, final = 27059.9 32.9541 Final line search alpha, max atom move = 2.71186e-08 8.93668e-07 Iterations, force evaluations = 511 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4404 | 2.4404 | 2.4404 | 0.0 | 81.54 Neigh | 0.13377 | 0.13377 | 0.13377 | 0.0 | 4.47 Comm | 0.10726 | 0.10726 | 0.10726 | 0.0 | 3.58 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.00 Modify | 0.0040469 | 0.0040469 | 0.0040469 | 0.0 | 0.14 Other | | 0.3073 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 413 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 : 645043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645043 -518.24148 -518.24148 12076400 3378416.8 -22513.942 32873296 -518.24148 0 645100 -533.85579 -533.85579 4104005.4 1288309.7 4535155.6 6488550.9 -533.85579 0 645200 -534.13649 -534.13649 851271.38 733661.48 -1054387.8 2874540.5 -534.13649 0 645300 -534.15672 -534.15672 -50030.345 -24076.731 52208.412 -178222.72 -534.15672 0 645400 -534.15804 -534.15804 63978.985 54516.272 -59950.594 197371.28 -534.15804 0 645467 -534.15822 -534.15822 105770.88 60909.479 -5914.2141 262317.38 -534.15822 0 Loop time of 2.24453 on 1 procs for 424 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -518.241481331 -534.158218007 -534.158218007 Force two-norm initial, final = 27640.2 227.493 Force max component initial, final = 25840 206.366 Final line search alpha, max atom move = 2.36609e-08 4.88281e-06 Iterations, force evaluations = 424 7338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7538 | 1.7538 | 1.7538 | 0.0 | 78.14 Neigh | 0.19347 | 0.19347 | 0.19347 | 0.0 | 8.62 Comm | 0.082333 | 0.082333 | 0.082333 | 0.0 | 3.67 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Modify | 0.0027671 | 0.0027671 | 0.0027671 | 0.0 | 0.12 Other | | 0.2121 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 611 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 : 645467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645467 -530.20017 -530.20017 -847081.04 37113.337 -2350769.1 -227587.37 -530.20017 0 645500 -530.44377 -530.44377 790456.98 483541.34 -877729.58 2765559.2 -530.44377 0 645600 -530.48509 -530.48509 51265.753 2285.1249 -33167.903 184680.04 -530.48509 0 645700 -530.48562 -530.48562 -3815.8819 -17152.037 -2696.9292 8401.3206 -530.48562 0 645800 -530.48567 -530.48567 6343.7322 2425.6272 1510.6842 15094.885 -530.48567 0 645900 -530.48571 -530.48571 4485.4719 6479.9101 -2727.1295 9703.635 -530.48571 0 645930 -530.48571 -530.48571 4388.4724 6438.7651 -2761.5825 9488.2346 -530.48571 0 Loop time of 2.68135 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.200174132 -530.485708496 -530.485708496 Force two-norm initial, final = 1888.19 10.5663 Force max component initial, final = 1849.19 7.46088 Final line search alpha, max atom move = 1.63614e-07 1.2207e-06 Iterations, force evaluations = 463 8665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0915 | 2.0915 | 2.0915 | 0.0 | 78.00 Neigh | 0.23167 | 0.23167 | 0.23167 | 0.0 | 8.64 Comm | 0.099119 | 0.099119 | 0.099119 | 0.0 | 3.70 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.00 Modify | 0.0034471 | 0.0034471 | 0.0034471 | 0.0 | 0.13 Other | | 0.2555 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 722 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 : 645930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645930 -530.33426 -530.33426 16555.883 6715.9189 25099.792 17851.939 -530.33426 0 646000 -530.33435 -530.33435 113309.96 49205.853 58225.015 232499 -530.33435 0 646100 -530.33461 -530.33461 123056.15 101041.03 13343.597 254783.81 -530.33461 0 646200 -530.33478 -530.33478 36124.613 37942.031 8878.716 61553.091 -530.33478 0 646300 -530.33496 -530.33496 114693.81 26048.368 82564.452 235468.61 -530.33496 0 646400 -530.33515 -530.33515 77356.414 13897.828 65475.771 152695.64 -530.33515 0 646458 -530.33546 -530.33546 57350.362 36225.926 27069.325 108755.84 -530.33546 0 Loop time of 2.9217 on 1 procs for 528 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.334261534 -530.335461868 -530.335462867 Force two-norm initial, final = 24.9623 93.858 Force max component initial, final = 19.7379 85.5335 Final line search alpha, max atom move = 1.64247e-07 1.40486e-05 Iterations, force evaluations = 528 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3777 | 2.3777 | 2.3777 | 0.0 | 81.38 Neigh | 0.14961 | 0.14961 | 0.14961 | 0.0 | 5.12 Comm | 0.10347 | 0.10347 | 0.10347 | 0.0 | 3.54 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.00 Modify | 0.003901 | 0.003901 | 0.003901 | 0.0 | 0.13 Other | | 0.2869 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 476 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 : 646458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646458 -524.36166 -524.36166 15673756 30748883 6446174.7 9826210.1 -524.36166 0 646500 -527.08569 -527.08569 10598.275 -54909.405 -856.34359 87560.574 -527.08569 0 646600 -527.10757 -527.10757 333692.37 -233998.84 223762.4 1011313.5 -527.10757 0 646700 -527.13746 -527.13746 468228.59 211831.39 181278.87 1011575.5 -527.13746 0 646800 -527.15929 -527.15929 162564.59 93010.664 65429.283 329253.81 -527.15929 0 646900 -527.16306 -527.16306 79602.917 -38350.242 45393.96 231765.03 -527.16306 0 647000 -531.25968 -531.25968 29697.817 56017.414 -31617.295 64693.332 -531.25968 0 647011 -531.25971 -531.25971 -64593.611 -14098.953 -36127.632 -143554.25 -531.25971 0 Loop time of 3.38354 on 1 procs for 553 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.361661298 -531.259710925 -531.259711523 Force two-norm initial, final = 26332.7 119.393 Force max component initial, final = 24182.7 113.497 Final line search alpha, max atom move = 3.93144e-08 4.46207e-06 Iterations, force evaluations = 553 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6743 | 2.6743 | 2.6743 | 0.0 | 79.04 Neigh | 0.23217 | 0.23217 | 0.23217 | 0.0 | 6.86 Comm | 0.12512 | 0.12512 | 0.12512 | 0.0 | 3.70 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.0045571 | 0.0045571 | 0.0045571 | 0.0 | 0.13 Other | | 0.3472 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3455 ave 3455 max 3455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 645 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 : 647011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647011 -531.19868 -531.19868 -64236.918 -13994.561 -36072.239 -142643.96 -531.19868 0 647100 -531.19868 -531.19868 200.10059 1225.1476 -652.39835 27.552512 -531.19868 0 647199 -531.19868 -531.19868 -560.89965 36.781882 -19.422967 -1700.0579 -531.19868 0 Loop time of 1.36611 on 1 procs for 188 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.198677129 -531.198681469 -531.198681469 Force two-norm initial, final = 118.561 1.4355 Force max component initial, final = 112.634 1.3424 Final line search alpha, max atom move = 4.5467e-07 6.10346e-07 Iterations, force evaluations = 188 3880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0702 | 1.0702 | 1.0702 | 0.0 | 78.34 Neigh | 0.10454 | 0.10454 | 0.10454 | 0.0 | 7.65 Comm | 0.050285 | 0.050285 | 0.050285 | 0.0 | 3.68 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.0018103 | 0.0018103 | 0.0018103 | 0.0 | 0.13 Other | | 0.1393 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 284 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 : 647199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647199 -531.27712 -531.27712 -825.50406 31.701563 107.93735 -2616.1511 -531.27712 0 647200 -531.27712 -531.27712 -328.9505 206.96603 322.75326 -1516.5708 -531.27712 0 647300 -531.27713 -531.27713 -13936.678 -4994.8175 -5183.2865 -31631.929 -531.27713 0 647400 -531.27713 -531.27713 3507.7134 4080.2218 -588.94981 7031.8681 -531.27713 0 647500 -531.27713 -531.27713 -5114.1467 -1230.5254 -2041.5688 -12070.346 -531.27713 0 647580 -531.27713 -531.27713 -9570.6769 -5682.875 -1094.1953 -21934.96 -531.27713 0 Loop time of 2.54057 on 1 procs for 381 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 = -531.27711723 -531.277131655 -531.277131655 Force two-norm initial, final = 2.14385 18.1482 Force max component initial, final = 2.06576 17.3205 Final line search alpha, max atom move = 1.40951e-07 2.44135e-06 Iterations, force evaluations = 381 7334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0204 | 2.0204 | 2.0204 | 0.0 | 79.53 Neigh | 0.1629 | 0.1629 | 0.1629 | 0.0 | 6.41 Comm | 0.091672 | 0.091672 | 0.091672 | 0.0 | 3.61 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Modify | 0.0033875 | 0.0033875 | 0.0033875 | 0.0 | 0.13 Other | | 0.2621 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 457 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 : 647580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647580 -531.23752 -531.23752 -9247.6962 -5575.9497 -1007.7245 -21159.414 -531.23752 0 647600 -531.23752 -531.23752 -8688.2866 -2976.0374 -3171.1687 -19917.654 -531.23752 0 647700 -531.23752 -531.23752 -474.7472 358.31209 -55.817234 -1726.7365 -531.23752 0 647800 -531.23752 -531.23752 -3422.9498 -1091.4752 -990.20968 -8187.1645 -531.23752 0 647891 -531.23752 -531.23752 -429.63225 219.02923 65.917667 -1573.8436 -531.23752 0 Loop time of 1.88705 on 1 procs for 311 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.237516181 -531.237523103 -531.237523103 Force two-norm initial, final = 17.5384 1.4691 Force max component initial, final = 16.7081 1.24276 Final line search alpha, max atom move = 4.91116e-07 6.1034e-07 Iterations, force evaluations = 311 6126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4996 | 1.4996 | 1.4996 | 0.0 | 79.47 Neigh | 0.13344 | 0.13344 | 0.13344 | 0.0 | 7.07 Comm | 0.068155 | 0.068155 | 0.068155 | 0.0 | 3.61 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.002553 | 0.002553 | 0.002553 | 0.0 | 0.14 Other | | 0.1833 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 415 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 : 647891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647891 -531.21132 -531.21132 -278.89627 121.7154 114.4654 -1072.8696 -531.21132 0 647900 -531.21132 -531.21132 -2887.2772 -1295.2943 -499.81244 -6866.7249 -531.21132 0 648000 -531.21132 -531.21132 -551.44012 45.148962 0.15005494 -1699.6194 -531.21132 0 648002 -531.21132 -531.21132 -551.41881 45.156444 0.15929908 -1699.5722 -531.21132 0 Loop time of 0.665305 on 1 procs for 111 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.211322786 -531.211323324 -531.211323324 Force two-norm initial, final = 1.14324 1.4418 Force max component initial, final = 0.847173 1.34204 Final line search alpha, max atom move = 4.54791e-07 6.10347e-07 Iterations, force evaluations = 111 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53472 | 0.53472 | 0.53472 | 0.0 | 80.37 Neigh | 0.041685 | 0.041685 | 0.041685 | 0.0 | 6.27 Comm | 0.023706 | 0.023706 | 0.023706 | 0.0 | 3.56 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.13 Other | | 0.06431 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 134 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 : 648002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648002 -531.19793 -531.19793 -466.44277 -5.5654907 14.176214 -1407.939 -531.19793 0 648014 -531.19793 -531.19793 -684.62431 -38.736885 -123.42102 -1891.715 -531.19793 0 Loop time of 0.0818799 on 1 procs for 12 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 = -531.197929367 -531.197929376 -531.197929376 Force two-norm initial, final = 1.23033 1.59576 Force max component initial, final = 1.11176 1.49376 Final line search alpha, max atom move = 4.086e-07 6.10352e-07 Iterations, force evaluations = 12 255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063808 | 0.063808 | 0.063808 | 0.0 | 77.93 Neigh | 0.0069239 | 0.0069239 | 0.0069239 | 0.0 | 8.46 Comm | 0.0030978 | 0.0030978 | 0.0030978 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.12 Other | | 0.00795 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 20 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648014 -528.4753 -528.4753 -16321419 -37779110 -1138084.1 -10047063 -528.4753 0 648100 -533.10574 -533.10574 -355386.07 62704.53 -198343.67 -930519.08 -533.10574 0 648200 -533.14066 -533.14066 -591972.85 -341949.21 -201557.91 -1232411.4 -533.14066 0 648300 -533.16591 -533.16591 -146400.87 -81486.188 -45492.584 -312223.84 -533.16591 0 648400 -533.19359 -533.19359 -43693.264 -25109.011 -21587.436 -84383.345 -533.19359 0 648500 -533.19378 -533.19378 -29713.548 -30794.492 -8194.4393 -50151.712 -533.19378 0 648600 -533.19402 -533.19402 -5007.4781 -7695.5293 -583.77028 -6743.1346 -533.19402 0 648615 -533.19402 -533.19402 -6952.1163 -2951.6182 -3161.8146 -14742.916 -533.19402 0 Loop time of 3.33466 on 1 procs for 601 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.4752976 -533.194018562 -533.194018563 Force two-norm initial, final = 31711.5 12.581 Force max component initial, final = 29831.7 11.6414 Final line search alpha, max atom move = 4.17723e-08 4.86288e-07 Iterations, force evaluations = 601 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5995 | 2.5995 | 2.5995 | 0.0 | 77.95 Neigh | 0.28991 | 0.28991 | 0.28991 | 0.0 | 8.69 Comm | 0.11976 | 0.11976 | 0.11976 | 0.0 | 3.59 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.0042567 | 0.0042567 | 0.0042567 | 0.0 | 0.13 Other | | 0.3211 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 785 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 : 648615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648615 -531.21281 -531.21281 -5985.614 -1505.1161 -2729.1875 -13722.538 -531.21281 0 648700 -531.21281 -531.21281 -790.30772 1177.4242 -1334.3236 -2214.0238 -531.21281 0 648712 -531.21281 -531.21281 -684.08631 49.109597 -121.39032 -1979.9782 -531.21281 0 Loop time of 0.652951 on 1 procs for 97 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 = -531.212808649 -531.212809136 -531.212809136 Force two-norm initial, final = 11.3002 1.6781 Force max component initial, final = 10.8357 1.56345 Final line search alpha, max atom move = 3.89793e-07 6.0942e-07 Iterations, force evaluations = 97 1917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52499 | 0.52499 | 0.52499 | 0.0 | 80.40 Neigh | 0.032395 | 0.032395 | 0.032395 | 0.0 | 4.96 Comm | 0.023118 | 0.023118 | 0.023118 | 0.0 | 3.54 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.14 Other | | 0.07153 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 90 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 : 648712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648712 -531.24105 -531.24105 -963.52776 59.979216 -272.56117 -2678.0013 -531.24105 0 648781 -531.24105 -531.24105 -2530.7363 -1041.657 -411.82271 -6138.7292 -531.24105 0 Loop time of 0.429928 on 1 procs for 69 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.241050498 -531.241050734 -531.241050734 Force two-norm initial, final = 2.20665 5.06264 Force max component initial, final = 2.11462 4.84731 Final line search alpha, max atom move = 2.51789e-07 1.2205e-06 Iterations, force evaluations = 69 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33428 | 0.33428 | 0.33428 | 0.0 | 77.75 Neigh | 0.038375 | 0.038375 | 0.038375 | 0.0 | 8.93 Comm | 0.015686 | 0.015686 | 0.015686 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.13 Other | | 0.04104 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 110 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 : 648781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648781 -531.2854 -531.2854 -2696.3165 -1118.3229 -488.64457 -6481.982 -531.2854 0 648793 -531.2854 -531.2854 -2516.953 -1054.5315 -411.51582 -6084.8117 -531.2854 0 Loop time of 0.0767701 on 1 procs for 12 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 = -531.28539864 -531.285398641 -531.285398641 Force two-norm initial, final = 5.34135 5.01893 Force max component initial, final = 5.11835 4.80474 Final line search alpha, max atom move = 2.54062e-07 1.2207e-06 Iterations, force evaluations = 12 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058271 | 0.058271 | 0.058271 | 0.0 | 75.90 Neigh | 0.0082204 | 0.0082204 | 0.0082204 | 0.0 | 10.71 Comm | 0.002876 | 0.002876 | 0.002876 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.13 Other | | 0.007306 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 24 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 : 648793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648793 -531.3447 -531.3447 -2667.8316 -1013.4879 -481.59177 -6508.415 -531.3447 0 648800 -531.3447 -531.3447 -2549.0188 -971.29579 -430.43665 -6245.3241 -531.3447 0 648900 -531.3447 -531.3447 -11473.592 -6841.972 -1479.6508 -26099.152 -531.3447 0 649000 -531.34471 -531.34471 -2315.031 315.89654 -1587.6126 -5673.3769 -531.34471 0 649100 -531.34471 -531.34471 7591.8444 6573.1138 -70.45125 16272.871 -531.34471 0 649200 -531.34471 -531.34471 -4638.5675 -1579.0851 -1467.4183 -10869.199 -531.34471 0 649290 -531.34471 -531.34471 -310.52743 151.30507 182.75331 -1265.6407 -531.34471 0 Loop time of 3.1587 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 = -531.344699526 -531.344709397 -531.344709397 Force two-norm initial, final = 5.34959 1.22066 Force max component initial, final = 5.13922 0.999394 Final line search alpha, max atom move = 6.08537e-07 6.08168e-07 Iterations, force evaluations = 497 9897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4887 | 2.4887 | 2.4887 | 0.0 | 78.79 Neigh | 0.24878 | 0.24878 | 0.24878 | 0.0 | 7.88 Comm | 0.11459 | 0.11459 | 0.11459 | 0.0 | 3.63 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.004082 | 0.004082 | 0.004082 | 0.0 | 0.13 Other | | 0.3025 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 748 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 : 649290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649290 -531.41316 -531.41316 -425.00258 359.28624 128.90648 -1763.2005 -531.41316 0 649300 -531.41316 -531.41316 3859.7572 1705.0382 2139.0095 7735.2239 -531.41316 0 649400 -531.41316 -531.41316 695.82127 1061.5718 312.96879 712.92322 -531.41316 0 649500 -531.41317 -531.41317 -349.92656 419.27032 112.64794 -1581.698 -531.41317 0 649600 -531.41317 -531.41317 -2614.1432 -967.03355 -278.7152 -6596.681 -531.41317 0 649700 -531.41317 -531.41317 -3392.9281 -1004.8892 -863.63528 -8310.26 -531.41317 0 649704 -531.41317 -531.41317 -3076.8712 -893.47987 -726.74428 -7610.3894 -531.41317 0 Loop time of 2.57164 on 1 procs for 414 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.413162133 -531.413170612 -531.413170612 Force two-norm initial, final = 1.63359 6.18742 Force max component initial, final = 1.39228 6.00946 Final line search alpha, max atom move = 2.03068e-07 1.22033e-06 Iterations, force evaluations = 414 8022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0418 | 2.0418 | 2.0418 | 0.0 | 79.40 Neigh | 0.18396 | 0.18396 | 0.18396 | 0.0 | 7.15 Comm | 0.092541 | 0.092541 | 0.092541 | 0.0 | 3.60 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.0033665 | 0.0033665 | 0.0033665 | 0.0 | 0.13 Other | | 0.2498 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 554 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 : 649704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649704 -526.53977 -526.53977 -3329983.1 -2222073.5 -231954.87 -7535920.9 -526.53977 0 649800 -529.35039 -529.35039 114034 46779.89 49115.312 246206.79 -529.35039 0 649859 -529.35581 -529.35581 -29986.568 -9284.5479 -11648.223 -69026.934 -529.35581 0 Loop time of 0.783374 on 1 procs for 155 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.539774755 -529.355806286 -529.355806286 Force two-norm initial, final = 7996.61 63.3928 Force max component initial, final = 5950.65 54.5072 Final line search alpha, max atom move = 8.9581e-08 4.88281e-06 Iterations, force evaluations = 155 2381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61058 | 0.61058 | 0.61058 | 0.0 | 77.94 Neigh | 0.068545 | 0.068545 | 0.068545 | 0.0 | 8.75 Comm | 0.028612 | 0.028612 | 0.028612 | 0.0 | 3.65 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.13 Other | | 0.07463 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 199 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 : 649859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649859 -532.58172 -532.58172 1422619.9 890148.87 89384.586 3288326.2 -532.58172 0 649900 -532.60465 -532.60465 10066.421 5521.7564 4528.4864 20149.021 -532.60465 0 649978 -532.60465 -532.60465 -4438.7798 -1422.1066 -1207.7564 -10686.476 -532.60465 0 Loop time of 0.725113 on 1 procs for 119 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -532.581715073 -532.604650814 -532.604650814 Force two-norm initial, final = 2825.54 8.74554 Force max component initial, final = 2596.55 8.4383 Final line search alpha, max atom move = 1.44662e-07 1.2207e-06 Iterations, force evaluations = 119 2213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57288 | 0.57288 | 0.57288 | 0.0 | 79.01 Neigh | 0.054707 | 0.054707 | 0.054707 | 0.0 | 7.54 Comm | 0.026111 | 0.026111 | 0.026111 | 0.0 | 3.60 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.14 Other | | 0.07039 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 159 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 : 649978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649978 -531.96363 -531.96363 -4469361.7 -2781860.4 -311859.39 -10314365 -531.96363 0 650000 -532.49323 -532.49323 -167665.04 13312.835 -192696.51 -323611.45 -532.49323 0 650100 -532.49766 -532.49766 -4209.905 -1367.4301 -905.12142 -10357.163 -532.49766 0 650200 -532.49767 -532.49767 -2277.6978 1108.058 -1860.7476 -6080.4038 -532.49767 0 650261 -532.49767 -532.49767 -1257.1153 -134.57776 191.79381 -3828.5618 -532.49767 0 Loop time of 1.64847 on 1 procs for 283 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.963631741 -532.497667756 -532.497667756 Force two-norm initial, final = 8863.66 3.27058 Force max component initial, final = 8144.5 3.02325 Final line search alpha, max atom move = 4.0377e-07 1.2207e-06 Iterations, force evaluations = 283 5428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3278 | 1.3278 | 1.3278 | 0.0 | 80.55 Neigh | 0.10466 | 0.10466 | 0.10466 | 0.0 | 6.35 Comm | 0.05769 | 0.05769 | 0.05769 | 0.0 | 3.50 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.0021477 | 0.0021477 | 0.0021477 | 0.0 | 0.13 Other | | 0.1561 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 327 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 : 650261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650261 -532.59722 -532.59722 130518.39 340500.53 -950773.43 1001828.1 -532.59722 0 650300 -532.61827 -532.61827 -391685.44 -276422.63 -264311.92 -634321.77 -532.61827 0 650400 -532.6214 -532.6214 -3090.9328 -1568.8166 -1589.8705 -6114.1112 -532.6214 0 650454 -532.6214 -532.6214 -2287.8389 -401.70664 -508.92062 -5952.8894 -532.6214 0 Loop time of 1.03483 on 1 procs for 193 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -532.597221591 -532.621402792 -532.621402792 Force two-norm initial, final = 1181.48 5.0057 Force max component initial, final = 791.077 4.7001 Final line search alpha, max atom move = 2.59718e-07 1.2207e-06 Iterations, force evaluations = 193 3380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81936 | 0.81936 | 0.81936 | 0.0 | 79.18 Neigh | 0.080898 | 0.080898 | 0.080898 | 0.0 | 7.82 Comm | 0.036907 | 0.036907 | 0.036907 | 0.0 | 3.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.0012619 | 0.0012619 | 0.0012619 | 0.0 | 0.12 Other | | 0.09637 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 251 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 : 650454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650454 -532.41684 -532.41684 -2936220.4 -405050.31 -6611210.3 -1792400.5 -532.41684 0 650500 -532.57552 -532.57552 -64114.695 -41954.56 -30976.702 -119412.82 -532.57552 0 650600 -532.57576 -532.57576 -19938.001 -7578.634 -15352.576 -36882.793 -532.57576 0 650700 -532.57588 -532.57588 -98931.128 -60093.885 13897.464 -250596.96 -532.57588 0 650800 -532.57653 -532.57653 -43777.554 -10306.668 -14815.613 -106210.38 -532.57653 0 650803 -532.57653 -532.57653 -43777.4 -10306.615 -14815.541 -106210.04 -532.57653 0 Loop time of 1.8751 on 1 procs for 349 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -532.416835373 -532.576530348 -532.576530348 Force two-norm initial, final = 5491.45 87.9634 Force max component initial, final = 5219.98 83.8477 Final line search alpha, max atom move = 5.82343e-08 4.88281e-06 Iterations, force evaluations = 349 6035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.48 | 1.48 | 1.48 | 0.0 | 78.93 Neigh | 0.14944 | 0.14944 | 0.14944 | 0.0 | 7.97 Comm | 0.067509 | 0.067509 | 0.067509 | 0.0 | 3.60 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.00 Modify | 0.0023546 | 0.0023546 | 0.0023546 | 0.0 | 0.13 Other | | 0.1757 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 459 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 : 650803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650803 -531.69906 -531.69906 -47609.042 -10322.49 -23827.146 -108677.49 -531.69906 0 650900 -531.6991 -531.6991 2946.2044 2123.1303 2271.6849 4443.798 -531.6991 0 651000 -531.69963 -531.69963 -3284.5545 -2818.0538 1512.9259 -8548.5357 -531.69963 0 651100 -531.69964 -531.69964 -15750.763 -2567.9944 -8557.2942 -36127.001 -531.69964 0 651200 -531.69968 -531.69968 -6979.3781 475.98126 -4783.6404 -16630.475 -531.69968 0 651300 -531.69969 -531.69969 -437.33176 923.92775 -37.934201 -2197.9888 -531.69969 0 651320 -531.69969 -531.69969 -1336.3557 -325.44126 504.70224 -4188.3282 -531.69969 0 Loop time of 3.05101 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 = max force evaluations Energy initial, next-to-last, final = -531.699057274 -531.699687834 -531.699687834 Force two-norm initial, final = 91.0241 3.63874 Force max component initial, final = 85.7975 3.30747 Final line search alpha, max atom move = 3.59573e-07 1.18928e-06 Iterations, force evaluations = 517 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4622 | 2.4622 | 2.4622 | 0.0 | 80.70 Neigh | 0.18348 | 0.18348 | 0.18348 | 0.0 | 6.01 Comm | 0.10756 | 0.10756 | 0.10756 | 0.0 | 3.53 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.00 Modify | 0.0038276 | 0.0038276 | 0.0038276 | 0.0 | 0.13 Other | | 0.2939 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 562 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 : 651320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651320 -531.67646 -531.67646 -1378.1277 -349.43136 459.90793 -4244.8595 -531.67646 0 651400 -531.67653 -531.67653 -2106.358 -872.55289 345.33365 -5791.8548 -531.67653 0 651500 -531.67662 -531.67662 -8107.6926 -3215.0501 -2732.7345 -18375.293 -531.67662 0 651572 -531.67663 -531.67663 -10762.922 -4439.6467 -3196.1156 -24653.005 -531.67663 0 Loop time of 1.36011 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 = -531.676464984 -531.676625159 -531.676625159 Force two-norm initial, final = 3.65843 20.8044 Force max component initial, final = 3.3519 19.4682 Final line search alpha, max atom move = 1.25405e-07 2.44141e-06 Iterations, force evaluations = 252 4591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0869 | 1.0869 | 1.0869 | 0.0 | 79.92 Neigh | 0.096785 | 0.096785 | 0.096785 | 0.0 | 7.12 Comm | 0.048043 | 0.048043 | 0.048043 | 0.0 | 3.53 Output | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.00 Modify | 0.0017884 | 0.0017884 | 0.0017884 | 0.0 | 0.13 Other | | 0.1265 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 310 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 : 651572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651572 -526.97271 -526.97271 11516315 4090140.8 4469438.7 25989366 -526.97271 0 651600 -532.5022 -532.5022 88937.811 -29407.684 109428.1 186793.01 -532.5022 0 651700 -532.50429 -532.50429 -3943.7208 -825.30464 -1424.0645 -9581.7932 -532.50429 0 651800 -533.38191 -533.38191 -140467.4 -51479.711 -62514.102 -307408.38 -533.38191 0 651900 -533.38216 -533.38216 -3842.716 -2235.348 -3575.8598 -5716.9401 -533.38216 0 652000 -533.38217 -533.38217 -3258.5699 -2625.4637 -2722.0478 -4428.1982 -533.38217 0 652100 -533.38226 -533.38226 670.91746 2323.5096 -4518.0699 4207.3126 -533.38226 0 652120 -533.38226 -533.38226 -26417.008 1410.567 -24779.465 -55882.126 -533.38226 0 Loop time of 2.93115 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 = max force evaluations Energy initial, next-to-last, final = -526.972713709 -533.382261398 -533.382261516 Force two-norm initial, final = 22181.3 48.9863 Force max component initial, final = 20523.1 44.1747 Final line search alpha, max atom move = 5.27289e-08 2.32928e-06 Iterations, force evaluations = 548 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3738 | 2.3738 | 2.3738 | 0.0 | 80.99 Neigh | 0.17473 | 0.17473 | 0.17473 | 0.0 | 5.96 Comm | 0.10229 | 0.10229 | 0.10229 | 0.0 | 3.49 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.00 Modify | 0.0037322 | 0.0037322 | 0.0037322 | 0.0 | 0.13 Other | | 0.2765 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 560 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 : 652120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652120 -531.56051 -531.56051 -25619.559 1779.9558 -24309.743 -54328.891 -531.56051 0 652200 -531.56051 -531.56051 -2584.4806 1239.3329 -5654.2937 -3338.481 -531.56051 0 652300 -531.56052 -531.56052 2653.0505 760.70322 -1043.6441 8242.0923 -531.56052 0 652400 -531.56059 -531.56059 -182.98321 -772.59378 -1606.0046 1829.6487 -531.56059 0 652500 -531.56061 -531.56061 -5607.8629 1450.6562 -8078.8808 -10195.364 -531.56061 0 652600 -531.56063 -531.56063 17.402291 -1197.7795 -956.13062 2206.117 -531.56063 0 652660 -531.56063 -531.56063 -1704.7821 -1160.7185 -2357.3348 -1596.2929 -531.56063 0 Loop time of 2.94725 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 = max force evaluations Energy initial, next-to-last, final = -531.560508359 -531.560633835 -531.560633842 Force two-norm initial, final = 47.7291 2.68082 Force max component initial, final = 42.9369 1.86299 Final line search alpha, max atom move = 1.27128e-07 2.36838e-07 Iterations, force evaluations = 540 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.423 | 2.423 | 2.423 | 0.0 | 82.21 Neigh | 0.13464 | 0.13464 | 0.13464 | 0.0 | 4.57 Comm | 0.10131 | 0.10131 | 0.10131 | 0.0 | 3.44 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.0038278 | 0.0038278 | 0.0038278 | 0.0 | 0.13 Other | | 0.2843 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 424 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 : 652660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652660 -531.47273 -531.47273 -1377.0282 -1138.9333 -2223.7157 -768.43554 -531.47273 0 652700 -531.47275 -531.47275 -10911.297 -757.38233 -10421.625 -21554.885 -531.47275 0 652723 -531.47275 -531.47275 -2889.3392 -2648.7933 -2105.1127 -3914.1115 -531.47275 0 Loop time of 0.370614 on 1 procs for 63 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.47272746 -531.472754782 -531.472754782 Force two-norm initial, final = 2.26721 6.51204 Force max component initial, final = 1.75733 3.09314 Final line search alpha, max atom move = 3.94571e-07 1.22046e-06 Iterations, force evaluations = 63 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30082 | 0.30082 | 0.30082 | 0.0 | 81.17 Neigh | 0.02013 | 0.02013 | 0.02013 | 0.0 | 5.43 Comm | 0.012918 | 0.012918 | 0.012918 | 0.0 | 3.49 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.12 Other | | 0.03626 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 61 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 : 652723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652723 -531.37241 -531.37241 -2490.3332 -2637.5141 -1945.6026 -2887.8829 -531.37241 0 652800 -531.37244 -531.37244 -10873.072 -9566.084 -1545.2888 -21507.842 -531.37244 0 652900 -531.37245 -531.37245 -4014.3907 -3307.2099 -2138.0681 -6597.8942 -531.37245 0 653000 -531.37249 -531.37249 -4027.3194 -3089.1506 -2267.5791 -6725.2286 -531.37249 0 653100 -531.3725 -531.3725 -114598.47 -49421.021 -42815.559 -251558.82 -531.3725 0 653200 -531.37259 -531.37259 684.4948 1336.9135 -2779.018 3495.5888 -531.37259 0 653265 -531.3726 -531.3726 -2436.3884 -798.39208 -3054.267 -3456.5062 -531.3726 0 Loop time of 2.93108 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 = max force evaluations Energy initial, next-to-last, final = -531.372413525 -531.372603281 -531.372603298 Force two-norm initial, final = 6.10617 3.77539 Force max component initial, final = 3.01653 2.73116 Final line search alpha, max atom move = 7.76783e-07 2.12151e-06 Iterations, force evaluations = 542 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.414 | 2.414 | 2.414 | 0.0 | 82.36 Neigh | 0.12812 | 0.12812 | 0.12812 | 0.0 | 4.37 Comm | 0.1008 | 0.1008 | 0.1008 | 0.0 | 3.44 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.0039461 | 0.0039461 | 0.0039461 | 0.0 | 0.13 Other | | 0.2841 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 396 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 : 653265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653265 -531.26392 -531.26392 -2087.4901 -949.85995 -2932.3526 -2380.2577 -531.26392 0 653300 -531.26393 -531.26393 -9327.5139 -3064.0209 -6705.6384 -18212.882 -531.26393 0 653400 -531.26393 -531.26393 -6806.5096 6650.4232 -14241.673 -12828.279 -531.26393 0 653500 -531.26396 -531.26396 -4340.966 -3324.804 -2329.5001 -7368.5939 -531.26396 0 653600 -531.26396 -531.26396 -14523.544 -4087.4291 -9466.6347 -30016.57 -531.26396 0 653700 -531.26399 -531.26399 -15476.125 -4771.7983 -9424.4469 -32232.13 -531.26399 0 653800 -531.26422 -531.26422 6342.8812 9208.6925 -5639.2712 15459.222 -531.26422 0 653807 -531.26422 -531.26422 52.568754 286.96129 -1631.4781 1502.2231 -531.26422 0 Loop time of 2.863 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 = max force evaluations Energy initial, next-to-last, final = -531.263918783 -531.264219709 -531.264219716 Force two-norm initial, final = 3.14386 1.88135 Force max component initial, final = 2.31704 1.28902 Final line search alpha, max atom move = 1.45068e-06 1.86995e-06 Iterations, force evaluations = 542 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3643 | 2.3643 | 2.3643 | 0.0 | 82.58 Neigh | 0.1222 | 0.1222 | 0.1222 | 0.0 | 4.27 Comm | 0.097668 | 0.097668 | 0.097668 | 0.0 | 3.41 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.0038223 | 0.0038223 | 0.0038223 | 0.0 | 0.13 Other | | 0.2749 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 386 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 : 653807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653807 -531.15066 -531.15066 324.88962 18.435142 -1576.4846 2532.7184 -531.15066 0 653900 -531.15068 -531.15068 -12271.618 -7480.1642 -3887.9054 -25446.785 -531.15068 0 654000 -531.15068 -531.15068 3104.256 -2630.2999 3303.8408 8639.227 -531.15068 0 654082 -531.15068 -531.15068 -3579.4252 -2581.3556 -1893.748 -6263.1721 -531.15068 0 Loop time of 1.49164 on 1 procs for 275 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.150664784 -531.150684312 -531.150684312 Force two-norm initial, final = 2.44717 5.95909 Force max component initial, final = 2.0008 4.94771 Final line search alpha, max atom move = 2.4672e-07 1.2207e-06 Iterations, force evaluations = 275 5079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2074 | 1.2074 | 1.2074 | 0.0 | 80.94 Neigh | 0.089245 | 0.089245 | 0.089245 | 0.0 | 5.98 Comm | 0.051919 | 0.051919 | 0.051919 | 0.0 | 3.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.0019138 | 0.0019138 | 0.0019138 | 0.0 | 0.13 Other | | 0.1411 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 282 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 : 654082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654082 -531.03997 -531.03997 -3358.3878 -2811.5563 -1935.0874 -5328.5196 -531.03997 0 654100 -531.03997 -531.03997 -1606.5744 1726.7355 -5237.3205 -1309.1382 -531.03997 0 654200 -531.03998 -531.03998 -3138.0713 -2913.3555 -1701.9741 -4798.8842 -531.03998 0 654300 -531.03998 -531.03998 18121.095 7786.5729 4260.434 42316.278 -531.03998 0 654400 -531.03999 -531.03999 -3137.7278 -3090.0713 -1516.2386 -4806.8734 -531.03999 0 654500 -531.04003 -531.04003 -1375.5426 -4897.9357 1794.8548 -1023.547 -531.04003 0 654600 -531.04003 -531.04003 -4044.357 -480.13214 -4766.2771 -6886.6617 -531.04003 0 654621 -531.04003 -531.04003 -2466.1862 -2987.3511 -1001.588 -3409.6194 -531.04003 0 Loop time of 2.95261 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.039969296 -531.040029007 -531.040029008 Force two-norm initial, final = 5.45806 3.81444 Force max component initial, final = 4.20938 2.69338 Final line search alpha, max atom move = 3.82636e-07 1.03058e-06 Iterations, force evaluations = 539 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.378 | 2.378 | 2.378 | 0.0 | 80.54 Neigh | 0.18945 | 0.18945 | 0.18945 | 0.0 | 6.42 Comm | 0.10304 | 0.10304 | 0.10304 | 0.0 | 3.49 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.0038245 | 0.0038245 | 0.0038245 | 0.0 | 0.13 Other | | 0.2782 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 594 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 : 654621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654621 -530.94164 -530.94164 -2258.0591 -3077.5678 -1107.233 -2589.3766 -530.94164 0 654700 -530.94164 -530.94164 1336.784 231.72144 -1589.4686 5368.0992 -530.94164 0 654800 -530.94166 -530.94166 -1786.7496 -1189.7187 -2594.3226 -1576.2076 -530.94166 0 654900 -530.94167 -530.94167 -1860.0083 -352.56118 -3462.6289 -1764.8347 -530.94167 0 655000 -530.9417 -530.9417 -1721.5768 -2258.6651 -1385.8831 -1520.182 -530.9417 0 655100 -530.94181 -530.94181 -4172.4399 36717.269 -42187.438 -7047.1505 -530.94181 0 655164 -530.94184 -530.94184 -1346.0417 6.3922384 -3041.3666 -1003.1508 -530.94184 0 Loop time of 3.05948 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 = max force evaluations Energy initial, next-to-last, final = -530.941641449 -530.941842903 -530.941842929 Force two-norm initial, final = 3.49833 2.82736 Force max component initial, final = 2.4311 2.40241 Final line search alpha, max atom move = 2.46153e-07 5.9136e-07 Iterations, force evaluations = 543 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5082 | 2.5082 | 2.5082 | 0.0 | 81.98 Neigh | 0.13958 | 0.13958 | 0.13958 | 0.0 | 4.56 Comm | 0.10597 | 0.10597 | 0.10597 | 0.0 | 3.46 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.0040114 | 0.0040114 | 0.0040114 | 0.0 | 0.13 Other | | 0.3017 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 421 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 : 655164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655164 -530.86388 -530.86388 -1123.7117 92.10674 -3153.6637 -309.57827 -530.86388 0 655200 -530.86391 -530.86391 5816.6354 9720.6618 -7440.9404 15170.185 -530.86391 0 655300 -530.86391 -530.86391 -5377.2781 3653.242 -10165 -9620.0763 -530.86391 0 655400 -530.86392 -530.86392 -1224.5792 1339.2474 -4440.0884 -572.89646 -530.86392 0 655500 -530.86394 -530.86394 -3415.7718 -2105.9004 -2660.38 -5481.0349 -530.86394 0 655600 -530.86422 -530.86422 -13272.931 -3466.5352 -7885.9256 -28466.333 -530.86422 0 655700 -530.86423 -530.86423 -17922.635 -6295.9422 -9332.4708 -38139.492 -530.86423 0 655710 -530.86423 -530.86423 -1354.7037 1518.7687 -4010.9775 -1571.9023 -530.86423 0 Loop time of 2.9559 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.863881155 -530.864227616 -530.864227641 Force two-norm initial, final = 2.86349 3.93307 Force max component initial, final = 2.49094 3.16789 Final line search alpha, max atom move = 6.82488e-08 2.16204e-07 Iterations, force evaluations = 546 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3898 | 2.3898 | 2.3898 | 0.0 | 80.85 Neigh | 0.1791 | 0.1791 | 0.1791 | 0.0 | 6.06 Comm | 0.10351 | 0.10351 | 0.10351 | 0.0 | 3.50 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.00 Modify | 0.0037463 | 0.0037463 | 0.0037463 | 0.0 | 0.13 Other | | 0.2797 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 562 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 : 655710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655710 -531.85857 -531.85857 151669.44 33655.297 72411.466 348941.56 -531.85857 0 655800 -531.85881 -531.85881 -1399.7583 3342.3524 -6224.8611 -1316.766 -531.85881 0 655900 -531.85883 -531.85883 -51327.992 -34950.902 -6674.5782 -112358.5 -531.85883 0 656000 -531.85885 -531.85885 -11933.006 -10680.053 -454.72515 -24664.24 -531.85885 0 656014 -531.85885 -531.85885 -11919.622 -10675.29 -449.03582 -24634.54 -531.85885 0 Loop time of 1.67941 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 = -531.858565908 -531.858846294 -531.858846294 Force two-norm initial, final = 297.509 21.5816 Force max component initial, final = 275.564 19.4538 Final line search alpha, max atom move = 1.25495e-07 2.44136e-06 Iterations, force evaluations = 304 5670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3609 | 1.3609 | 1.3609 | 0.0 | 81.03 Neigh | 0.096652 | 0.096652 | 0.096652 | 0.0 | 5.76 Comm | 0.058668 | 0.058668 | 0.058668 | 0.0 | 3.49 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.002146 | 0.002146 | 0.002146 | 0.0 | 0.13 Other | | 0.161 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 302 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 : 656014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656014 -530.77643 -530.77643 -973947.32 -242781.76 -482737.06 -2196323.1 -530.77643 0 656100 -530.85562 -530.85562 -70262.324 -9935.6143 -44582.705 -156268.65 -530.85562 0 656200 -530.85584 -530.85584 -13593.352 -7930.3089 -4726.9231 -28122.823 -530.85584 0 656300 -530.85584 -530.85584 -3926.1929 -2958.7729 -1963.1566 -6856.6492 -530.85584 0 656400 -530.85585 -530.85585 -1366.1795 -1462.0696 -1375.4538 -1261.015 -530.85585 0 656500 -530.85589 -530.85589 -2983.6394 -2509.6885 -1419.036 -5022.1938 -530.85589 0 656530 -530.85589 -530.85589 -2917.9896 -2486.1355 -1391.0197 -4876.8137 -530.85589 0 Loop time of 2.9704 on 1 procs for 516 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.776434325 -530.855892342 -530.855892342 Force two-norm initial, final = 1877.67 4.90378 Force max component initial, final = 1734.44 3.85114 Final line search alpha, max atom move = 3.16972e-07 1.2207e-06 Iterations, force evaluations = 516 9008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3407 | 2.3407 | 2.3407 | 0.0 | 78.80 Neigh | 0.2299 | 0.2299 | 0.2299 | 0.0 | 7.74 Comm | 0.10705 | 0.10705 | 0.10705 | 0.0 | 3.60 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.0037124 | 0.0037124 | 0.0037124 | 0.0 | 0.12 Other | | 0.289 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 674 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 : 656530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656530 -531.44963 -531.44963 4163079 9815045.3 134264.41 2539927.2 -531.44963 0 656600 -531.64756 -531.64756 -48204.998 -22678.931 -16022.689 -105913.38 -531.64756 0 656641 -531.64757 -531.64757 -978.20164 2261.6042 -114.38836 -5081.8207 -531.64757 0 Loop time of 0.628201 on 1 procs for 111 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.449633884 -531.647565359 -531.647565359 Force two-norm initial, final = 8111.46 7.17551 Force max component initial, final = 7750.65 4.0134 Final line search alpha, max atom move = 3.04153e-07 1.22069e-06 Iterations, force evaluations = 111 1951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50689 | 0.50689 | 0.50689 | 0.0 | 80.69 Neigh | 0.033085 | 0.033085 | 0.033085 | 0.0 | 5.27 Comm | 0.022603 | 0.022603 | 0.022603 | 0.0 | 3.60 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.14 Other | | 0.06473 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 96 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656641 -530.7871 -530.7871 -4241.7778 -5509.398 -87.758917 -7128.1766 -530.7871 0 656700 -530.78711 -530.78711 -11880.839 -2853.5135 -8308.7012 -24480.303 -530.78711 0 656800 -530.78712 -530.78712 -3216.4547 -3788.2529 -680.10702 -5181.0043 -530.78712 0 656900 -530.78715 -530.78715 -5095.5413 -5434.9009 -476.71295 -9375.01 -530.78715 0 657000 -530.78715 -530.78715 -2021.5956 -1644.0303 -1837.8188 -2582.9376 -530.78715 0 657100 -530.78717 -530.78717 -327.42117 1525.6238 -3654.8719 1146.9846 -530.78717 0 657170 -530.78718 -530.78718 -1068.4296 -1929.2162 -760.05361 -516.01893 -530.78718 0 Loop time of 2.97492 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 = max force evaluations Energy initial, next-to-last, final = -530.787096438 -530.787183363 -530.787183375 Force two-norm initial, final = 8.96043 2.96438 Force max component initial, final = 5.62942 1.52356 Final line search alpha, max atom move = 1.00015e-07 1.5238e-07 Iterations, force evaluations = 529 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.427 | 2.427 | 2.427 | 0.0 | 81.58 Neigh | 0.14132 | 0.14132 | 0.14132 | 0.0 | 4.75 Comm | 0.10525 | 0.10525 | 0.10525 | 0.0 | 3.54 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.003993 | 0.003993 | 0.003993 | 0.0 | 0.13 Other | | 0.2973 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 429 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 : 657170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657170 -530.82454 -530.82454 -1131.0805 -1827.2166 -736.8982 -829.12664 -530.82454 0 657200 -530.82454 -530.82454 -25899.499 -12865.996 -9143.1499 -55689.352 -530.82454 0 657300 -530.82459 -530.82459 -2476.7971 -2173.7819 -1335.5521 -3921.0575 -530.82459 0 657325 -530.82459 -530.82459 4696.8363 4836.8874 -2770.346 12023.967 -530.82459 0 Loop time of 0.844308 on 1 procs for 155 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 = -530.82453605 -530.82459108 -530.82459108 Force two-norm initial, final = 2.9263 11.7182 Force max component initial, final = 1.44298 9.49517 Final line search alpha, max atom move = 2.056e-07 1.95221e-06 Iterations, force evaluations = 155 2960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68958 | 0.68958 | 0.68958 | 0.0 | 81.67 Neigh | 0.040784 | 0.040784 | 0.040784 | 0.0 | 4.83 Comm | 0.029773 | 0.029773 | 0.029773 | 0.0 | 3.53 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.001106 | 0.001106 | 0.001106 | 0.0 | 0.13 Other | | 0.08304 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 128 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 : 657325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657325 -530.88708 -530.88708 4518.1114 4774.8758 -2720.3581 11499.817 -530.88708 0 657344 -530.88708 -530.88708 -4281.0018 -2425.8664 -2371.9722 -8045.1669 -530.88708 0 Loop time of 0.101837 on 1 procs for 19 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 = -530.887078314 -530.887079088 -530.887079088 Force two-norm initial, final = 11.3474 7.1068 Force max component initial, final = 9.08132 6.35321 Final line search alpha, max atom move = 1.92139e-07 1.2207e-06 Iterations, force evaluations = 19 363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083734 | 0.083734 | 0.083734 | 0.0 | 82.22 Neigh | 0.0043879 | 0.0043879 | 0.0043879 | 0.0 | 4.31 Comm | 0.0035465 | 0.0035465 | 0.0035465 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.14 Other | | 0.01002 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 14 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 : 657344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657344 -530.97424 -530.97424 -4450.7577 -2372.0683 -2303.7013 -8676.5035 -530.97424 0 657400 -530.97425 -530.97425 -976.60775 -750.5592 -1203.7733 -975.49077 -530.97425 0 657500 -530.97425 -530.97425 795.86842 1340.8589 -1881.5842 2928.3305 -530.97425 0 657600 -530.97427 -530.97427 -2423.5779 -2328.1508 -690.10694 -4252.476 -530.97427 0 657700 -530.97441 -530.97441 -38558.317 -48171.768 17570.031 -85073.213 -530.97441 0 657800 -530.97461 -530.97461 -1134.5887 -380.50357 -779.29209 -2243.9704 -530.97461 0 657865 -530.97461 -530.97461 -460.47219 -297.04404 -287.09064 -797.28188 -530.97461 0 Loop time of 2.88907 on 1 procs for 521 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.974242232 -530.974606133 -530.974606133 Force two-norm initial, final = 7.51137 1.51779 Force max component initial, final = 6.85177 0.6294 Final line search alpha, max atom move = 9.69723e-07 6.10344e-07 Iterations, force evaluations = 521 9918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3069 | 2.3069 | 2.3069 | 0.0 | 79.85 Neigh | 0.19554 | 0.19554 | 0.19554 | 0.0 | 6.77 Comm | 0.10449 | 0.10449 | 0.10449 | 0.0 | 3.62 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.0037875 | 0.0037875 | 0.0037875 | 0.0 | 0.13 Other | | 0.2783 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3443 ave 3443 max 3443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 615 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 : 657865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657865 -531.08026 -531.08026 -595.03789 -50.276747 -237.02165 -1497.8153 -531.08026 0 657890 -531.08026 -531.08026 -3178.5921 -1497.3745 -778.67752 -7259.7242 -531.08026 0 Loop time of 0.148794 on 1 procs for 25 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 = -531.080261219 -531.080261329 -531.080261329 Force two-norm initial, final = 1.73514 6.04111 Force max component initial, final = 1.18251 5.73148 Final line search alpha, max atom move = 2.12982e-07 1.2207e-06 Iterations, force evaluations = 25 509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11775 | 0.11775 | 0.11775 | 0.0 | 79.13 Neigh | 0.01137 | 0.01137 | 0.01137 | 0.0 | 7.64 Comm | 0.005363 | 0.005363 | 0.005363 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.14 Other | | 0.01411 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 37 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 : 657890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657890 -526.02904 -526.02904 11588006 8031987.3 372999.53 26359030 -526.02904 0 657900 -532.49129 -532.49129 2732904.3 2931922.9 -1303776.8 6570566.7 -532.49129 0 658000 -533.19021 -533.19021 -34411.8 -9855.7863 -10679.743 -82699.871 -533.19021 0 658100 -533.19271 -533.19271 -129270.86 -92127.266 -3866.4641 -291818.86 -533.19271 0 658200 -533.19438 -533.19438 -49550.192 -20381.149 -15618.027 -112651.4 -533.19438 0 658201 -533.19438 -533.19438 -49550.173 -20381.141 -15618.02 -112651.36 -533.19438 0 Loop time of 1.56652 on 1 procs for 311 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.029041828 -533.194380855 -533.194380855 Force two-norm initial, final = 22534.7 98.7748 Force max component initial, final = 20810.2 88.9315 Final line search alpha, max atom move = 5.49053e-08 4.88281e-06 Iterations, force evaluations = 311 5135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2367 | 1.2367 | 1.2367 | 0.0 | 78.95 Neigh | 0.1207 | 0.1207 | 0.1207 | 0.0 | 7.71 Comm | 0.056887 | 0.056887 | 0.056887 | 0.0 | 3.63 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.0020232 | 0.0020232 | 0.0020232 | 0.0 | 0.13 Other | | 0.1501 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 377 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 : 658201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658201 -531.31072 -531.31072 -4626.4178 11467.866 -13964.575 -11382.545 -531.31072 0 658300 -531.31073 -531.31073 -10045.434 -5579.2687 -1187.4585 -23369.576 -531.31073 0 658400 -531.31073 -531.31073 -1806.0501 2498.3908 -2746.0439 -5170.4972 -531.31073 0 658500 -531.31073 -531.31073 -3189.9627 -505.88104 -820.58077 -8243.4262 -531.31073 0 658600 -531.3108 -531.3108 -295.92548 606.40619 90.927493 -1585.1101 -531.3108 0 658700 -531.31081 -531.31081 4111.9765 1045.6437 3065.8038 8224.4821 -531.31081 0 658719 -531.31081 -531.31081 -264.3764 67.345116 604.42378 -1464.8981 -531.31081 0 Loop time of 2.91033 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 = max force evaluations Energy initial, next-to-last, final = -531.31071998 -531.310810254 -531.310810255 Force two-norm initial, final = 17.3704 1.36372 Force max component initial, final = 11.0252 1.15668 Final line search alpha, max atom move = 2.05188e-07 2.37336e-07 Iterations, force evaluations = 518 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3741 | 2.3741 | 2.3741 | 0.0 | 81.57 Neigh | 0.14765 | 0.14765 | 0.14765 | 0.0 | 5.07 Comm | 0.10231 | 0.10231 | 0.10231 | 0.0 | 3.52 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.00 Modify | 0.0038309 | 0.0038309 | 0.0038309 | 0.0 | 0.13 Other | | 0.2824 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 474 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 : 658719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658719 -529.63028 -529.63028 28136125 29910562 37243756 17254057 -529.63028 0 658800 -534.21163 -534.21163 -70400.053 2953.6881 14094.923 -228248.77 -534.21163 0 658900 -534.21319 -534.21319 -51685.275 -20568.338 -25781.315 -108706.17 -534.21319 0 659000 -534.21337 -534.21337 -15869.814 -6345.8535 -7933.5556 -33330.034 -534.21337 0 659100 -534.21338 -534.21338 -2933.4566 -614.32661 -617.90405 -7568.1391 -534.21338 0 659103 -534.21338 -534.21338 -2932.0061 -613.75786 -617.2017 -7565.0589 -534.21338 0 Loop time of 1.97368 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 = -529.63028243 -534.213377454 -534.213377454 Force two-norm initial, final = 40538.1 6.17355 Force max component initial, final = 29407 5.9747 Final line search alpha, max atom move = 2.04309e-07 1.22069e-06 Iterations, force evaluations = 384 6570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5265 | 1.5265 | 1.5265 | 0.0 | 77.34 Neigh | 0.18413 | 0.18413 | 0.18413 | 0.0 | 9.33 Comm | 0.073573 | 0.073573 | 0.073573 | 0.0 | 3.73 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.0025079 | 0.0025079 | 0.0025079 | 0.0 | 0.13 Other | | 0.1869 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 599 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 : 659103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659103 -531.51615 -531.51615 -3737.6248 -1077.8347 -1363.9625 -8771.0771 -531.51615 0 659200 -531.51616 -531.51616 -4058.1699 -1154.5352 -1534.4152 -9485.5595 -531.51616 0 659300 -531.51616 -531.51616 -5100.0652 -1435.7746 -2114.8608 -11749.56 -531.51616 0 659400 -531.51616 -531.51616 -3214.0282 -844.72334 -1209.632 -7587.7292 -531.51616 0 659500 -531.51617 -531.51617 2206.8425 837.45403 1361.9596 4421.1138 -531.51617 0 659542 -531.51618 -531.51618 -612.75453 303.49026 -317.50416 -1824.2497 -531.51618 0 Loop time of 2.56044 on 1 procs for 439 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.516150871 -531.516182549 -531.516182549 Force two-norm initial, final = 7.16965 1.9282 Force max component initial, final = 6.92691 1.44071 Final line search alpha, max atom move = 4.23547e-07 6.10208e-07 Iterations, force evaluations = 439 8708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0156 | 2.0156 | 2.0156 | 0.0 | 78.72 Neigh | 0.19985 | 0.19985 | 0.19985 | 0.0 | 7.81 Comm | 0.094407 | 0.094407 | 0.094407 | 0.0 | 3.69 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.00 Modify | 0.0032475 | 0.0032475 | 0.0032475 | 0.0 | 0.13 Other | | 0.2473 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 646 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 : 659542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659542 -516.27787 -516.27787 10990781 7711905 354478.06 24905959 -516.27787 0 659600 -523.61305 -523.61305 116255.71 47826.075 49530.486 251410.56 -523.61305 0 659700 -523.62028 -523.62028 12889.502 4637.6636 10363.118 23667.725 -523.62028 0 659800 -523.62309 -523.62309 -1399.463 -8569.1706 11858.567 -7487.7849 -523.62309 0 659900 -523.62552 -523.62552 18279.939 -3235.1895 21876.482 36198.524 -523.62552 0 660000 -525.71187 -525.71187 238.44516 7375.144 -12696.86 6037.0515 -525.71187 0 660100 -525.71218 -525.71218 -20349.882 -15719.153 -5773.7605 -39556.732 -525.71218 0 660109 -525.71227 -525.71227 13107.922 7302.8607 -2145.0587 34165.963 -525.71227 0 Loop time of 2.82821 on 1 procs for 567 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -516.277865225 -525.712266 -525.712266893 Force two-norm initial, final = 23600.2 29.8285 Force max component initial, final = 19669.5 27.0498 Final line search alpha, max atom move = 1.88305e-07 5.0936e-06 Iterations, force evaluations = 567 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2881 | 2.2881 | 2.2881 | 0.0 | 80.90 Neigh | 0.1521 | 0.1521 | 0.1521 | 0.0 | 5.38 Comm | 0.10221 | 0.10221 | 0.10221 | 0.0 | 3.61 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.0037155 | 0.0037155 | 0.0037155 | 0.0 | 0.13 Other | | 0.282 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 495 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 : 660109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660109 -525.77268 -525.77268 12888.677 7304.219 -2178.5022 33540.315 -525.77268 0 660200 -525.77534 -525.77534 10096.595 2182.3316 3351.6042 24755.85 -525.77534 0 660300 -525.77539 -525.77539 7216.3313 1166.0932 2142.6726 18340.228 -525.77539 0 660400 -525.77552 -525.77552 169296.77 55597.237 76106.558 376186.53 -525.77552 0 660500 -525.77559 -525.77559 -9260.4531 -4324.3761 -5208.714 -18248.269 -525.77559 0 660600 -525.7757 -525.7757 2987.2807 -130.19767 390.53344 8701.5064 -525.7757 0 660641 -525.77595 -525.77595 12142.496 5722.7246 2053.1635 28651.601 -525.77595 0 Loop time of 2.86403 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 = max force evaluations Energy initial, next-to-last, final = -525.772681272 -525.77595304 -525.77595362 Force two-norm initial, final = 29.4222 30.0663 Force max component initial, final = 26.5898 22.6902 Final line search alpha, max atom move = 2.0863e-07 4.73385e-06 Iterations, force evaluations = 532 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2819 | 2.2819 | 2.2819 | 0.0 | 79.67 Neigh | 0.19272 | 0.19272 | 0.19272 | 0.0 | 6.73 Comm | 0.10528 | 0.10528 | 0.10528 | 0.0 | 3.68 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.0037112 | 0.0037112 | 0.0037112 | 0.0 | 0.13 Other | | 0.2803 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 627 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 : 660641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660641 -525.81319 -525.81319 11838.878 5590.0376 2076.3702 27850.227 -525.81319 0 660700 -525.8132 -525.8132 -23413.885 -8407.4698 -11823.715 -50010.469 -525.8132 0 660800 -530.37809 -530.37809 -5359.9038 -2098.8095 28349.714 -42330.616 -530.37809 0 660900 -530.3787 -530.3787 -15312.1 2838.3939 -11907.518 -36867.175 -530.3787 0 661000 -530.37891 -530.37891 121138.9 14081.271 142007.36 207328.07 -530.37891 0 661100 -530.37922 -530.37922 -15691.004 6365.4956 -2813.3705 -50625.137 -530.37922 0 661195 -530.38338 -530.38338 10662.897 7156.3951 7515.758 17316.537 -530.38338 0 Loop time of 2.8484 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.813193374 -530.383377245 -530.383377509 Force two-norm initial, final = 29.5821 18.8768 Force max component initial, final = 22.0572 13.5292 Final line search alpha, max atom move = 5.4299e-07 7.34625e-06 Iterations, force evaluations = 554 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.279 | 2.279 | 2.279 | 0.0 | 80.01 Neigh | 0.1766 | 0.1766 | 0.1766 | 0.0 | 6.20 Comm | 0.1054 | 0.1054 | 0.1054 | 0.0 | 3.70 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.0037184 | 0.0037184 | 0.0037184 | 0.0 | 0.13 Other | | 0.2836 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 565 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 : 661195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661195 -529.24486 -529.24486 382141.01 534183.87 365793.14 246446.02 -529.24486 0 661200 -529.94327 -529.94327 21575839 2811567.5 12862540 49053410 -529.94327 0 661300 -530.57605 -530.57605 142858.24 6270.4941 101641.52 320662.7 -530.57605 0 661400 -530.58078 -530.58078 103780.32 -78026.766 57246.504 332121.21 -530.58078 0 661484 -530.58406 -530.58406 -132568.24 -20752.43 -49153.572 -327798.7 -530.58406 0 Loop time of 1.33931 on 1 procs for 289 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.244858338 -530.584064831 -530.584064831 Force two-norm initial, final = 554.142 279.949 Force max component initial, final = 416.912 255.967 Final line search alpha, max atom move = 1.52607e-07 3.90625e-05 Iterations, force evaluations = 289 4470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0305 | 1.0305 | 1.0305 | 0.0 | 76.94 Neigh | 0.12998 | 0.12998 | 0.12998 | 0.0 | 9.71 Comm | 0.050528 | 0.050528 | 0.050528 | 0.0 | 3.77 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.0016897 | 0.0016897 | 0.0016897 | 0.0 | 0.13 Other | | 0.1266 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 428 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 : 661484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661484 -529.51713 -529.51713 -126015.63 322161.02 -376791.64 -323416.26 -529.51713 0 661500 -529.51854 -529.51854 111311.13 31153.303 98094.891 204685.19 -529.51854 0 661600 -529.52285 -529.52285 43899.232 62817.17 11479.039 57401.487 -529.52285 0 661700 -529.52949 -529.52949 -77328.292 77395.596 -98706.276 -210674.2 -529.52949 0 661800 -529.53414 -529.53414 -874762.01 106350.3 -750709.06 -1979927.3 -529.53414 0 661900 -529.55755 -529.55755 406.48777 22480.761 12852.456 -34113.754 -529.55755 0 662000 -529.59012 -529.59012 -157354.69 -29279.636 -66388.724 -376395.71 -529.59012 0 662100 -529.59111 -529.59111 132164.12 17512.513 115825.82 263154.03 -529.59111 0 662112 -529.59128 -529.59128 20203.984 -423.41843 44208.782 16826.59 -529.59128 0 Loop time of 2.81166 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.517134079 -529.59127474 -529.59127749 Force two-norm initial, final = 464.845 38.7346 Force max component initial, final = 294.2 34.5642 Final line search alpha, max atom move = 1.01791e-07 3.51831e-06 Iterations, force evaluations = 628 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2715 | 2.2715 | 2.2715 | 0.0 | 80.79 Neigh | 0.15654 | 0.15654 | 0.15654 | 0.0 | 5.57 Comm | 0.10199 | 0.10199 | 0.10199 | 0.0 | 3.63 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.0037484 | 0.0037484 | 0.0037484 | 0.0 | 0.13 Other | | 0.2777 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 522 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 : 662112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662112 -529.55264 -529.55264 20283.049 -595.52937 44392.244 17052.434 -529.55264 0 662200 -529.55583 -529.55583 76839.014 60838.781 26058.133 143620.13 -529.55583 0 662300 -529.56278 -529.56278 -251328.91 216116.55 -388654.68 -581448.59 -529.56278 0 662400 -529.56701 -529.56701 4506.984 2353.0925 25582.126 -14414.266 -529.56701 0 662500 -529.56853 -529.56853 1238.4912 10086.041 14874.849 -21245.417 -529.56853 0 662600 -529.56919 -529.56919 126423.19 59875.113 62704.305 256690.16 -529.56919 0 662700 -529.57011 -529.57011 -72803.965 25746.744 -59258.464 -184900.17 -529.57011 0 662717 -529.57016 -529.57016 16281.419 9504.2684 26822.848 12517.14 -529.57016 0 Loop time of 2.90731 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.552636957 -529.570158576 -529.570159265 Force two-norm initial, final = 38.9806 24.5557 Force max component initial, final = 34.7769 21.022 Final line search alpha, max atom move = 2.07843e-07 4.36927e-06 Iterations, force evaluations = 605 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3599 | 2.3599 | 2.3599 | 0.0 | 81.17 Neigh | 0.14524 | 0.14524 | 0.14524 | 0.0 | 5.00 Comm | 0.10443 | 0.10443 | 0.10443 | 0.0 | 3.59 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.00 Modify | 0.0038238 | 0.0038238 | 0.0038238 | 0.0 | 0.13 Other | | 0.2939 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 463 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 : 662717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662717 -529.5119 -529.5119 16435.413 9307.8449 26974.501 13023.892 -529.5119 0 662800 -529.51243 -529.51243 32303.972 16433.294 32108.11 48370.512 -529.51243 0 662900 -529.51584 -529.51584 17622.063 84660.009 -48851.031 17057.21 -529.51584 0 663000 -529.51917 -529.51917 103060.63 32304.639 69752.585 207124.67 -529.51917 0 663100 -529.52265 -529.52265 13422.426 14173.979 17114.759 8978.5396 -529.52265 0 663200 -529.52321 -529.52321 49510.886 19620.942 39376.442 89535.276 -529.52321 0 663300 -529.52385 -529.52385 -35368.666 -8847.6506 1302.9314 -98561.279 -529.52385 0 663321 -529.52389 -529.52389 -22302.043 3201.4987 -572.08887 -69535.538 -529.52389 0 Loop time of 2.82136 on 1 procs for 604 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.511900695 -529.523885885 -529.523886736 Force two-norm initial, final = 24.7784 55.7652 Force max component initial, final = 21.1544 54.5886 Final line search alpha, max atom move = 2.05135e-07 1.1198e-05 Iterations, force evaluations = 604 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2833 | 2.2833 | 2.2833 | 0.0 | 80.93 Neigh | 0.15181 | 0.15181 | 0.15181 | 0.0 | 5.38 Comm | 0.10216 | 0.10216 | 0.10216 | 0.0 | 3.62 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.003871 | 0.003871 | 0.003871 | 0.0 | 0.14 Other | | 0.2801 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 504 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 : 663321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663321 -523.59551 -523.59551 3659981.9 866638.24 1832546.2 8280761.2 -523.59551 0 663400 -531.36404 -531.36404 -197789.24 -53264.264 -79999.839 -460103.6 -531.36404 0 663500 -531.38803 -531.38803 -15641.39 24118.089 -16238.057 -54804.202 -531.38803 0 663600 -531.39053 -531.39053 -12138.679 75345.023 -65413.346 -46347.714 -531.39053 0 663700 -531.39178 -531.39178 124017.36 50499.184 64531.57 257021.34 -531.39178 0 663800 -531.39547 -531.39547 -216294.84 247986.54 -396805.96 -500065.11 -531.39547 0 663900 -531.40209 -531.40209 -31205.77 31368.712 -38086.757 -86899.264 -531.40209 0 663954 -531.40299 -531.40299 -70253.689 -33578.755 -6069.9603 -171112.35 -531.40299 0 Loop time of 3.04428 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 = max force evaluations Energy initial, next-to-last, final = -523.595512505 -531.402955575 -531.402987335 Force two-norm initial, final = 6935.34 141.694 Force max component initial, final = 6499.67 134.423 Final line search alpha, max atom move = 4.98214e-08 6.69715e-06 Iterations, force evaluations = 633 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4296 | 2.4296 | 2.4296 | 0.0 | 79.81 Neigh | 0.20552 | 0.20552 | 0.20552 | 0.0 | 6.75 Comm | 0.10955 | 0.10955 | 0.10955 | 0.0 | 3.60 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.0039079 | 0.0039079 | 0.0039079 | 0.0 | 0.13 Other | | 0.2956 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 637 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 : 663954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663954 -529.38908 -529.38908 -88754.909 -37850.194 -15165.211 -213249.32 -529.38908 0 664000 -529.38934 -529.38934 -30690.152 1286.6515 -8542.4422 -84814.664 -529.38934 0 664100 -529.3901 -529.3901 -21942.579 -22458.027 21891.395 -65261.105 -529.3901 0 664200 -529.39066 -529.39066 -28837.313 -4307.5078 -1974.4573 -80229.973 -529.39066 0 664300 -529.39223 -529.39223 121635.42 63712.101 47335.624 253858.54 -529.39223 0 664400 -529.39533 -529.39533 -1392.5784 863.22863 12779.061 -17820.025 -529.39533 0 664500 -529.3959 -529.3959 -8180.5669 1014.5472 6729.8917 -32286.139 -529.3959 0 664556 -529.39604 -529.39604 43327.229 21242.542 26914.405 81824.74 -529.39604 0 Loop time of 2.88545 on 1 procs for 602 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.389084304 -529.396037851 -529.396038271 Force two-norm initial, final = 173.796 70.7461 Force max component initial, final = 167.521 64.332 Final line search alpha, max atom move = 5.64959e-07 3.63449e-05 Iterations, force evaluations = 602 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3558 | 2.3558 | 2.3558 | 0.0 | 81.64 Neigh | 0.14163 | 0.14163 | 0.14163 | 0.0 | 4.91 Comm | 0.10149 | 0.10149 | 0.10149 | 0.0 | 3.52 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.0038657 | 0.0038657 | 0.0038657 | 0.0 | 0.13 Other | | 0.2826 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 448 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 : 664556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664556 -529.32373 -529.32373 43536.121 21094.036 26972.621 82541.706 -529.32373 0 664600 -529.32413 -529.32413 -16597.681 801.15224 47.671142 -50641.865 -529.32413 0 664700 -529.32613 -529.32613 104371.83 45557.824 49459.188 218098.47 -529.32613 0 664800 -529.32628 -529.32628 -3776.6675 26807.518 -17052.475 -21085.045 -529.32628 0 664900 -529.32662 -529.32662 -2954.5462 2626.3358 7874.8688 -19364.843 -529.32662 0 665000 -529.32672 -529.32672 -18112.53 -890.88397 -677.4796 -52769.228 -529.32672 0 665100 -529.32772 -529.32772 76384.374 81501.562 -8835.8347 156487.4 -529.32772 0 665152 -529.32782 -529.32782 -7183.3348 1643.7947 5000.5343 -28194.333 -529.32782 0 Loop time of 2.92757 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 = max force evaluations Energy initial, next-to-last, final = -529.323729058 -529.327818329 -529.327818374 Force two-norm initial, final = 71.2401 23.8235 Force max component initial, final = 64.8868 22.1767 Final line search alpha, max atom move = 1.92809e-07 4.27587e-06 Iterations, force evaluations = 596 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3486 | 2.3486 | 2.3486 | 0.0 | 80.22 Neigh | 0.18894 | 0.18894 | 0.18894 | 0.0 | 6.45 Comm | 0.10472 | 0.10472 | 0.10472 | 0.0 | 3.58 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.00 Modify | 0.0037758 | 0.0037758 | 0.0037758 | 0.0 | 0.13 Other | | 0.2814 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 597 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 : 665152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665152 -529.25979 -529.25979 -6838.5715 1557.0155 5110.7864 -27183.516 -529.25979 0 665200 -529.25985 -529.25985 -5393.0398 5233.5619 2360.1635 -23772.845 -529.25985 0 665300 -529.26068 -529.26068 2386.0592 11279.085 1982.1027 -6103.0101 -529.26068 0 665400 -529.26123 -529.26123 -13255.428 -521.02532 1263.0435 -40508.301 -529.26123 0 665500 -529.26154 -529.26154 -12354.209 -1872.2776 3166.5007 -38356.85 -529.26154 0 665600 -529.26371 -529.26371 -11325.435 638.79911 411.30336 -35026.406 -529.26371 0 665700 -529.26382 -529.26382 -1167.8493 -717.36709 9524.615 -12310.796 -529.26382 0 665735 -529.26383 -529.26383 6645.2863 7140.7973 7755.437 5039.6246 -529.26383 0 Loop time of 3.16528 on 1 procs for 583 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.259791486 -529.263830076 -529.263830129 Force two-norm initial, final = 23.0913 9.21064 Force max component initial, final = 21.3797 6.10103 Final line search alpha, max atom move = 3.90681e-07 2.38356e-06 Iterations, force evaluations = 583 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5416 | 2.5416 | 2.5416 | 0.0 | 80.29 Neigh | 0.19121 | 0.19121 | 0.19121 | 0.0 | 6.04 Comm | 0.11386 | 0.11386 | 0.11386 | 0.0 | 3.60 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.00 Modify | 0.0041704 | 0.0041704 | 0.0041704 | 0.0 | 0.13 Other | | 0.3144 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 566 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 : 665735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665735 -529.20606 -529.20606 7042.6997 7239.1927 7869.0977 6019.8086 -529.20606 0 665800 -529.20636 -529.20636 -24372.08 -2311.6237 -7371.8686 -63432.747 -529.20636 0 665900 -529.20664 -529.20664 -16489.038 10902.323 -14759.653 -45609.784 -529.20664 0 666000 -529.20679 -529.20679 -3809.3252 3478.1845 2793.2429 -17699.403 -529.20679 0 666100 -529.20689 -529.20689 905.47985 18985.455 -9265.8919 -7003.1236 -529.20689 0 666200 -529.20713 -529.20713 -7097.2122 1529.0496 1826.3296 -24647.016 -529.20713 0 666300 -529.20749 -529.20749 10496.731 6466.8495 10370.026 14653.318 -529.20749 0 666317 -529.20751 -529.20751 -3159.9685 13502.376 -7056.9207 -15925.361 -529.20751 0 Loop time of 3.38085 on 1 procs for 582 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.20606465 -529.207509744 -529.207510286 Force two-norm initial, final = 9.66971 18.7803 Force max component initial, final = 6.19259 12.5361 Final line search alpha, max atom move = 5.51872e-08 6.91833e-07 Iterations, force evaluations = 582 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7535 | 2.7535 | 2.7535 | 0.0 | 81.44 Neigh | 0.17366 | 0.17366 | 0.17366 | 0.0 | 5.14 Comm | 0.11618 | 0.11618 | 0.11618 | 0.0 | 3.44 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.0044801 | 0.0044801 | 0.0044801 | 0.0 | 0.13 Other | | 0.3329 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 487 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 : 666317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666317 -529.28589 -529.28589 -3464.9159 13507.912 -6986.5697 -16916.09 -529.28589 0 666400 -529.28609 -529.28609 1160.0539 8046.5528 2068.0067 -6634.3978 -529.28609 0 666500 -529.28623 -529.28623 18324.922 15830.506 7302.463 31841.797 -529.28623 0 666600 -529.28657 -529.28657 -12111.223 154.29599 -902.31346 -35585.65 -529.28657 0 666700 -529.28674 -529.28674 -1314.0373 5858.712 1332.8976 -11133.721 -529.28674 0 666800 -529.28779 -529.28779 -3786.4656 6283.7705 -1658.2046 -15984.963 -529.28779 0 666888 -529.28821 -529.28821 -1801.8112 6226.195 -323.03635 -11308.592 -529.28821 0 Loop time of 3.09723 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 = max force evaluations Energy initial, next-to-last, final = -529.285894845 -529.288212247 -529.288212247 Force two-norm initial, final = 19.2987 10.6697 Force max component initial, final = 13.3154 8.90608 Final line search alpha, max atom move = 2.74128e-07 2.44141e-06 Iterations, force evaluations = 571 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5011 | 2.5011 | 2.5011 | 0.0 | 80.75 Neigh | 0.17662 | 0.17662 | 0.17662 | 0.0 | 5.70 Comm | 0.11001 | 0.11001 | 0.11001 | 0.0 | 3.55 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.0040472 | 0.0040472 | 0.0040472 | 0.0 | 0.13 Other | | 0.3054 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 532 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 : 666888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666888 -529.25054 -529.25054 -1441.6427 6333.4505 -202.00358 -10456.375 -529.25054 0 666900 -529.25058 -529.25058 -53793.432 -21985.512 -12816.072 -126578.71 -529.25058 0 667000 -529.25077 -529.25077 -2055.7059 5138.8577 368.58831 -11674.564 -529.25077 0 667100 -529.25226 -529.25226 -2670.4917 3155.6998 605.25868 -11772.433 -529.25226 0 667200 -529.25231 -529.25231 12759.237 14457.831 1310.8614 22509.019 -529.25231 0 667300 -529.25235 -529.25235 3432.5509 11472.935 -3073.9877 1898.7054 -529.25235 0 667400 -529.2524 -529.2524 -628.26416 -13831.218 19105.204 -7158.7792 -529.2524 0 667449 -529.25243 -529.25243 -2354.2819 3377.8106 432.94317 -10873.599 -529.25243 0 Loop time of 2.96544 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.25053538 -529.25242685 -529.25242685 Force two-norm initial, final = 10.1524 9.33241 Force max component initial, final = 8.23426 8.56729 Final line search alpha, max atom move = 2.84968e-07 2.44141e-06 Iterations, force evaluations = 561 9891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.384 | 2.384 | 2.384 | 0.0 | 80.39 Neigh | 0.18461 | 0.18461 | 0.18461 | 0.0 | 6.23 Comm | 0.10561 | 0.10561 | 0.10561 | 0.0 | 3.56 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.0038769 | 0.0038769 | 0.0038769 | 0.0 | 0.13 Other | | 0.2872 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 573 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 : 667449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667449 -529.22738 -529.22738 -2162.493 3283.4647 509.97277 -10280.916 -529.22738 0 667500 -529.22755 -529.22755 -9666.4159 -1304.3199 -955.89417 -26739.034 -529.22755 0 667600 -529.22758 -529.22758 6615.5587 6299.2419 4188.0866 9359.3476 -529.22758 0 667700 -529.22847 -529.22847 13857.887 6797.4107 8375.9163 26400.333 -529.22847 0 667800 -529.22862 -529.22862 -2668.1218 424.16965 1662.1975 -10090.733 -529.22862 0 667900 -529.22863 -529.22863 -9022.6257 -2097.6903 -899.44066 -24070.746 -529.22863 0 668000 -529.22865 -529.22865 -345.10763 1881.3801 1915.9035 -4832.6065 -529.22865 0 668014 -529.22865 -529.22865 -1852.8547 1553.8027 1057.0489 -8169.4157 -529.22865 0 Loop time of 2.99644 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 = max force evaluations Energy initial, next-to-last, final = -529.227384269 -529.228645894 -529.228645896 Force two-norm initial, final = 8.8851 6.94448 Force max component initial, final = 8.09969 6.4391 Final line search alpha, max atom move = 3.57702e-07 2.30328e-06 Iterations, force evaluations = 565 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4547 | 2.4547 | 2.4547 | 0.0 | 81.92 Neigh | 0.14232 | 0.14232 | 0.14232 | 0.0 | 4.75 Comm | 0.10378 | 0.10378 | 0.10378 | 0.0 | 3.46 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.0038581 | 0.0038581 | 0.0038581 | 0.0 | 0.13 Other | | 0.2917 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 439 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 : 668014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668014 -529.2158 -529.2158 -1734.8271 1510.1624 1089.7281 -7804.3717 -529.2158 0 668100 -529.21581 -529.21581 -1538.7022 1499.3782 1250.8267 -7366.3115 -529.21581 0 668155 -529.21581 -529.21581 -1505.2555 1518.5621 1256.0711 -7290.3998 -529.21581 0 Loop time of 0.873854 on 1 procs for 141 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.215803695 -529.215809067 -529.215809067 Force two-norm initial, final = 6.6753 6.29773 Force max component initial, final = 6.15098 5.74591 Final line search alpha, max atom move = 4.24893e-07 2.4414e-06 Iterations, force evaluations = 141 2717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67266 | 0.67266 | 0.67266 | 0.0 | 76.98 Neigh | 0.085335 | 0.085335 | 0.085335 | 0.0 | 9.77 Comm | 0.032623 | 0.032623 | 0.032623 | 0.0 | 3.73 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.13 Other | | 0.08207 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 260 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 : 668155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668155 -529.18426 -529.18426 18295381 42241134 1456666.2 11188344 -529.18426 0 668200 -532.18118 -532.18118 -224865.52 -121622.96 -16206.286 -536767.32 -532.18118 0 668300 -532.18329 -532.18329 -33622.616 -10207.154 -15198.747 -75461.947 -532.18329 0 668314 -532.18329 -532.18329 -19855.96 -8350.9683 -8140.2574 -43076.653 -532.18329 0 Loop time of 0.787685 on 1 procs for 159 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.184256479 -532.183290054 -532.183290054 Force two-norm initial, final = 34722.3 42.5657 Force max component initial, final = 33292.2 33.9596 Final line search alpha, max atom move = 2.87566e-07 9.76562e-06 Iterations, force evaluations = 159 2513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60764 | 0.60764 | 0.60764 | 0.0 | 77.14 Neigh | 0.07844 | 0.07844 | 0.07844 | 0.0 | 9.96 Comm | 0.028779 | 0.028779 | 0.028779 | 0.0 | 3.65 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.00 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.13 Other | | 0.07178 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 242 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 : 668314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668314 -529.23008 -529.23008 -17161.4 -2835.0977 -7473.2317 -41175.871 -529.23008 0 668400 -529.23012 -529.23012 1043.9261 6386.5933 -2432.2245 -822.59045 -529.23012 0 668500 -529.23024 -529.23024 -1960.5815 553.61225 857.06091 -7292.4177 -529.23024 0 668600 -529.23027 -529.23027 169.96376 2964.6474 63.635028 -2518.3912 -529.23027 0 668700 -529.23042 -529.23042 -124363.73 -54051.938 -40990.308 -278048.96 -529.23042 0 668800 -529.23049 -529.23049 4017.5748 714.48478 4972.976 6365.2636 -529.23049 0 668877 -529.23057 -529.23057 8659.0312 -2190.2609 11365.646 16801.708 -529.23057 0 Loop time of 2.92655 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 = max force evaluations Energy initial, next-to-last, final = -529.230078907 -529.230569207 -529.230569222 Force two-norm initial, final = 33.851 16.3011 Force max component initial, final = 32.4597 13.2486 Final line search alpha, max atom move = 4.34923e-06 5.76212e-05 Iterations, force evaluations = 563 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4177 | 2.4177 | 2.4177 | 0.0 | 82.61 Neigh | 0.11934 | 0.11934 | 0.11934 | 0.0 | 4.08 Comm | 0.10029 | 0.10029 | 0.10029 | 0.0 | 3.43 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.00 Modify | 0.0038881 | 0.0038881 | 0.0038881 | 0.0 | 0.13 Other | | 0.2853 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 365 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 : 668877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668877 -529.25588 -529.25588 4345.5881 -3647.0946 9725.293 6958.5658 -529.25588 0 668900 -529.25588 -529.25588 3232.7638 3330.185 1884.0194 4484.0869 -529.25588 0 669000 -529.25595 -529.25595 182.50265 3668.5579 -894.04203 -2227.008 -529.25595 0 669100 -529.25597 -529.25597 -18388.6 -4804.4219 -7032.9264 -43328.451 -529.25597 0 669200 -529.25703 -529.25703 8029.9882 8449.5021 24.481 15615.981 -529.25703 0 669300 -529.25764 -529.25764 -3091.1985 20036.729 -20756.029 -8554.2956 -529.25764 0 669400 -529.25766 -529.25766 -7698.3847 -1630.7393 -2635.4574 -18828.958 -529.25766 0 669433 -529.25768 -529.25768 -10456.003 -3662.1115 -2785.8874 -24920.011 -529.25768 0 Loop time of 2.95625 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 = max force evaluations Energy initial, next-to-last, final = -529.255881223 -529.257683111 -529.257683111 Force two-norm initial, final = 10.5579 20.5435 Force max component initial, final = 7.66842 19.655 Final line search alpha, max atom move = 2.47864e-07 4.87178e-06 Iterations, force evaluations = 556 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4213 | 2.4213 | 2.4213 | 0.0 | 81.90 Neigh | 0.14174 | 0.14174 | 0.14174 | 0.0 | 4.79 Comm | 0.10259 | 0.10259 | 0.10259 | 0.0 | 3.47 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.00 Modify | 0.0037963 | 0.0037963 | 0.0037963 | 0.0 | 0.13 Other | | 0.2867 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 439 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 : 669433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669433 -528.19124 -528.19124 -18496948 -37597848 -6772734.3 -11120262 -528.19124 0 669500 -530.34415 -530.34415 -3388.3679 -682.08552 -3342.5669 -6140.4514 -530.34415 0 669574 -530.34415 -530.34415 -1470.7566 -226.10297 -1374.9267 -2811.2402 -530.34415 0 Loop time of 0.813748 on 1 procs for 141 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 = -528.191238088 -530.344147849 -530.344147849 Force two-norm initial, final = 31898.1 2.8086 Force max component initial, final = 29652.5 2.21656 Final line search alpha, max atom move = 2.81048e-07 6.22958e-07 Iterations, force evaluations = 141 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66062 | 0.66062 | 0.66062 | 0.0 | 81.18 Neigh | 0.042178 | 0.042178 | 0.042178 | 0.0 | 5.18 Comm | 0.028563 | 0.028563 | 0.028563 | 0.0 | 3.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.13 Other | | 0.08129 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 120 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 : 669574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669574 -529.35296 -529.35296 172.40796 3256.9109 -697.97601 -2041.711 -529.35296 0 669600 -529.35297 -529.35297 -94.661331 3678.8581 -1365.8566 -2596.9854 -529.35297 0 669700 -529.35298 -529.35298 10828.566 6091.7154 5057.728 21336.255 -529.35298 0 669800 -529.35305 -529.35305 -8652.1267 6633.9932 -12054.015 -20536.358 -529.35305 0 669900 -529.35311 -529.35311 979.9044 4859.1381 -1961.8406 42.415694 -529.35311 0 670000 -529.35318 -529.35318 -26008.032 -7970.7491 -10489.039 -59564.309 -529.35318 0 670100 -529.35324 -529.35324 2385.4801 4837.632 -1098.8759 3417.6843 -529.35324 0 670105 -529.35324 -529.35324 818.10402 1834.4415 682.11004 -62.239487 -529.35324 0 Loop time of 2.99066 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 = max force evaluations Energy initial, next-to-last, final = -529.352963815 -529.353239241 -529.353239243 Force two-norm initial, final = 3.32924 1.8274 Force max component initial, final = 2.56806 1.44655 Final line search alpha, max atom move = 1.77773e-06 2.57158e-06 Iterations, force evaluations = 531 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4197 | 2.4197 | 2.4197 | 0.0 | 80.91 Neigh | 0.1729 | 0.1729 | 0.1729 | 0.0 | 5.78 Comm | 0.10573 | 0.10573 | 0.10573 | 0.0 | 3.54 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.00 Modify | 0.0038619 | 0.0038619 | 0.0038619 | 0.0 | 0.13 Other | | 0.2884 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 538 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 : 670105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670105 -529.41625 -529.41625 678.52467 1984.3888 579.06294 -527.87772 -529.41625 0 670200 -529.41626 -529.41626 -1631.9891 -636.71306 1307.4074 -5566.6616 -529.41626 0 670300 -529.41629 -529.41629 -174.26832 4059.2011 -2285.3611 -2296.6449 -529.41629 0 670400 -529.41647 -529.41647 -2592.518 -1205.4669 717.88292 -7289.9699 -529.41647 0 670500 -529.41648 -529.41648 14765.096 12241.788 863.07482 31190.424 -529.41648 0 670600 -529.41651 -529.41651 -13234.995 -3489.6518 -5461.5737 -30753.76 -529.41651 0 670645 -529.41669 -529.41669 -3259.8133 1490.0429 -3142.9781 -8126.5047 -529.41669 0 Loop time of 3.12497 on 1 procs for 540 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.416245605 -529.416687972 -529.416687972 Force two-norm initial, final = 1.98828 8.3288 Force max component initial, final = 1.56493 6.41074 Final line search alpha, max atom move = 3.80266e-07 2.43779e-06 Iterations, force evaluations = 540 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5609 | 2.5609 | 2.5609 | 0.0 | 81.95 Neigh | 0.14598 | 0.14598 | 0.14598 | 0.0 | 4.67 Comm | 0.10749 | 0.10749 | 0.10749 | 0.0 | 3.44 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.0041902 | 0.0041902 | 0.0041902 | 0.0 | 0.13 Other | | 0.3064 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 439 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 : 670645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670645 -521.62054 -521.62054 8813561.3 5886324.3 699617.62 19854742 -521.62054 0 670700 -526.21417 -526.21417 79923.526 43174.039 18942.064 177654.47 -526.21417 0 670800 -526.21587 -526.21587 -237141.55 -129045.91 -57946.835 -524431.91 -526.21587 0 670900 -526.22407 -526.22407 -1063299.4 -270023.25 -569782.06 -2350092.8 -526.22407 0 671000 -526.31208 -526.31208 26557.454 30864.838 -8917.2931 57724.817 -526.31208 0 671100 -526.31212 -526.31212 -3260.5913 -917.19892 -375.91199 -8488.6631 -526.31212 0 671199 -526.31214 -526.31214 4141.4932 3565.3774 1212.1882 7646.9139 -526.31214 0 Loop time of 2.9565 on 1 procs for 554 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.620542965 -526.312135564 -526.312136234 Force two-norm initial, final = 17186.5 10.9986 Force max component initial, final = 15662.3 6.03218 Final line search alpha, max atom move = 1.58836e-07 9.58129e-07 Iterations, force evaluations = 554 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4007 | 2.4007 | 2.4007 | 0.0 | 81.20 Neigh | 0.16226 | 0.16226 | 0.16226 | 0.0 | 5.49 Comm | 0.104 | 0.104 | 0.104 | 0.0 | 3.52 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.0037143 | 0.0037143 | 0.0037143 | 0.0 | 0.13 Other | | 0.2857 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 494 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 : 671199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671199 -529.54935 -529.54935 1629.1349 2203.6484 738.28986 1945.4665 -529.54935 0 671200 -529.54935 -529.54935 705.62439 1871.4849 340.67139 -95.283107 -529.54935 0 671221 -529.54935 -529.54935 -3134.2299 -317.73691 -654.47458 -8430.4783 -529.54935 0 Loop time of 0.127639 on 1 procs for 22 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.549349627 -529.549350622 -529.549350622 Force two-norm initial, final = 9.23339 7.08792 Force max component initial, final = 5.00525 6.65102 Final line search alpha, max atom move = 3.67072e-07 2.44141e-06 Iterations, force evaluations = 22 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099708 | 0.099708 | 0.099708 | 0.0 | 78.12 Neigh | 0.011389 | 0.011389 | 0.011389 | 0.0 | 8.92 Comm | 0.0045676 | 0.0045676 | 0.0045676 | 0.0 | 3.58 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.01 Modify | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.12 Other | | 0.01181 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 36 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 : 671221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671221 -522.71044 -522.71044 -16559322 -10350486 -1319750.4 -38007729 -522.71044 0 671300 -530.65375 -530.65375 -6505.8672 -1320.7839 -2686.238 -15510.58 -530.65375 0 671392 -530.65375 -530.65375 -1035.5292 -392.75677 648.71685 -3362.5476 -530.65375 0 Loop time of 0.924003 on 1 procs for 171 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 = -522.710437474 -530.653751599 -530.653751599 Force two-norm initial, final = 32670.9 3.06763 Force max component initial, final = 29985.3 2.65299 Final line search alpha, max atom move = 4.60117e-07 1.22069e-06 Iterations, force evaluations = 171 2996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73537 | 0.73537 | 0.73537 | 0.0 | 79.59 Neigh | 0.06867 | 0.06867 | 0.06867 | 0.0 | 7.43 Comm | 0.03266 | 0.03266 | 0.03266 | 0.0 | 3.53 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.13 Other | | 0.08612 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 212 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 : 671392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671392 -529.13389 -529.13389 12139771 8207406.8 967028.33 27244877 -529.13389 0 671400 -530.44343 -530.44343 -251084.8 779660.41 -1062215.4 -470699.41 -530.44343 0 671500 -530.5228 -530.5228 -651.32558 1027.5704 -310.99982 -2670.5473 -530.5228 0 671600 -530.52289 -530.52289 604.6011 64.98598 1505.4455 243.37185 -530.52289 0 671700 -530.5229 -530.5229 1225.1839 1560.2822 467.41782 1647.8516 -530.5229 0 671800 -530.52291 -530.52291 2988.4074 6954.1682 -3612.1468 5623.2008 -530.52291 0 671900 -530.52295 -530.52295 -169.7082 1665.7763 -825.40923 -1349.4916 -530.52295 0 671914 -530.52296 -530.52296 -4598.1165 3274.7644 -5989.7158 -11079.398 -530.52296 0 Loop time of 2.95596 on 1 procs for 522 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.133892991 -530.522959638 -530.522959725 Force two-norm initial, final = 23606.3 10.7929 Force max component initial, final = 21494 8.74145 Final line search alpha, max atom move = 4.72192e-07 4.12764e-06 Iterations, force evaluations = 522 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4202 | 2.4202 | 2.4202 | 0.0 | 81.87 Neigh | 0.14768 | 0.14768 | 0.14768 | 0.0 | 5.00 Comm | 0.10165 | 0.10165 | 0.10165 | 0.0 | 3.44 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.0036361 | 0.0036361 | 0.0036361 | 0.0 | 0.12 Other | | 0.2827 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 461 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 : 671914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671914 -529.66476 -529.66476 -6772.8262 2021.3217 -6200.0983 -16139.702 -529.66476 0 672000 -529.66477 -529.66477 -8745.7928 1407.4956 -7153.694 -20491.18 -529.66477 0 672100 -529.66478 -529.66478 -42979.9 -11957.014 -20671.131 -96311.554 -529.66478 0 672200 -529.66479 -529.66479 -19941.738 -237.90441 -14238.27 -45349.039 -529.66479 0 672300 -529.66479 -529.66479 -1680.7307 -950.43444 747.08144 -4838.839 -529.66479 0 672400 -529.66481 -529.66481 -214.94687 310.77918 602.4038 -1558.0236 -529.66481 0 672430 -529.66482 -529.66482 -2826.5025 -847.00554 -301.85322 -7330.6489 -529.66482 0 Loop time of 3.07758 on 1 procs for 516 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.664763577 -529.664819186 -529.664819186 Force two-norm initial, final = 14.0926 6.11277 Force max component initial, final = 12.7342 5.78404 Final line search alpha, max atom move = 4.22092e-07 2.44139e-06 Iterations, force evaluations = 516 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5048 | 2.5048 | 2.5048 | 0.0 | 81.39 Neigh | 0.16654 | 0.16654 | 0.16654 | 0.0 | 5.41 Comm | 0.10626 | 0.10626 | 0.10626 | 0.0 | 3.45 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.0039444 | 0.0039444 | 0.0039444 | 0.0 | 0.13 Other | | 0.296 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 501 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 : 672430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672430 -529.65656 -529.65656 -2911.5199 -812.6844 -428.89555 -7492.9797 -529.65656 0 672454 -529.65656 -529.65656 -1392.5828 -57.462158 6.4827303 -4126.7691 -529.65656 0 Loop time of 0.154823 on 1 procs for 24 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -529.656561459 -529.656562428 -529.656562428 Force two-norm initial, final = 6.23252 3.58269 Force max component initial, final = 5.9121 3.2561 Final line search alpha, max atom move = 1.1348e-06 3.69503e-06 Iterations, force evaluations = 24 479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12479 | 0.12479 | 0.12479 | 0.0 | 80.60 Neigh | 0.0092669 | 0.0092669 | 0.0092669 | 0.0 | 5.99 Comm | 0.0053802 | 0.0053802 | 0.0053802 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.14 Other | | 0.01518 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 26 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 : 672454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672454 -526.93555 -526.93555 6474651.3 1041619.9 14386171 3996163.4 -526.93555 0 672500 -532.52688 -532.52688 -299959.54 -27040.879 -776037.4 -96800.354 -532.52688 0 672600 -532.58679 -532.58679 18350.706 8868.3924 -510.10521 46693.831 -532.58679 0 672700 -532.58689 -532.58689 -1352.4245 -321.57334 -676.51718 -3059.183 -532.58689 0 672761 -532.58689 -532.58689 -6830.1209 -2737.0496 -1849.0655 -15904.248 -532.58689 0 Loop time of 1.71729 on 1 procs for 307 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -526.935550406 -532.586890799 -532.586890799 Force two-norm initial, final = 13128.4 13.201 Force max component initial, final = 11351 12.5518 Final line search alpha, max atom move = 4.37411e-07 5.49031e-06 Iterations, force evaluations = 307 5355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4037 | 1.4037 | 1.4037 | 0.0 | 81.74 Neigh | 0.080257 | 0.080257 | 0.080257 | 0.0 | 4.67 Comm | 0.059334 | 0.059334 | 0.059334 | 0.0 | 3.46 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.00 Modify | 0.0023208 | 0.0023208 | 0.0023208 | 0.0 | 0.14 Other | | 0.1716 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 231 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 : 672761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672761 -529.56157 -529.56157 -6950.777 -2301.6504 -3095.7024 -15454.978 -529.56157 0 672800 -529.56157 -529.56157 -421.99223 -465.65312 256.5069 -1056.8305 -529.56157 0 672900 -529.56158 -529.56158 -2406.5654 1555.6752 -3378.3465 -5397.0248 -529.56158 0 673000 -529.56159 -529.56159 -2450.5309 589.78589 -2435.8271 -5505.5515 -529.56159 0 673100 -529.56167 -529.56167 88.26701 1955.9197 -1563.9922 -127.1265 -529.56167 0 673200 -529.56168 -529.56168 -6686.5145 -2391.9963 -2826.4316 -14841.116 -529.56168 0 673273 -529.56168 -529.56168 89.568015 575.78957 -452.06972 144.98419 -529.56168 0 Loop time of 3.38292 on 1 procs for 512 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.561569462 -529.561680632 -529.561680639 Force two-norm initial, final = 12.9246 1.26033 Force max component initial, final = 12.1968 0.454406 Final line search alpha, max atom move = 2.64144e-07 1.20028e-07 Iterations, force evaluations = 512 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7332 | 2.7332 | 2.7332 | 0.0 | 80.79 Neigh | 0.18746 | 0.18746 | 0.18746 | 0.0 | 5.54 Comm | 0.12241 | 0.12241 | 0.12241 | 0.0 | 3.62 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.00 Modify | 0.0043464 | 0.0043464 | 0.0043464 | 0.0 | 0.13 Other | | 0.3354 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 529 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 : 673273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673273 -529.47894 -529.47894 334.67394 576.07947 -396.10293 824.04529 -529.47894 0 673300 -529.47894 -529.47894 -1112.5917 -428.38953 -524.43471 -2384.9509 -529.47894 0 673400 -529.47898 -529.47898 188.8555 -140.17608 224.15298 482.58958 -529.47898 0 673500 -529.47901 -529.47901 1571.7268 -492.42388 1667.5901 3540.014 -529.47901 0 673600 -529.47901 -529.47901 1832.3357 862.22079 549.3996 4085.3867 -529.47901 0 673686 -529.47901 -529.47901 -4368.1056 -1355.5296 -2164.4683 -9584.319 -529.47901 0 Loop time of 2.49509 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 = -529.478941464 -529.479012775 -529.479012775 Force two-norm initial, final = 1.26829 8.12245 Force max component initial, final = 0.65033 7.56383 Final line search alpha, max atom move = 3.22773e-07 2.4414e-06 Iterations, force evaluations = 413 8101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9656 | 1.9656 | 1.9656 | 0.0 | 78.78 Neigh | 0.20573 | 0.20573 | 0.20573 | 0.0 | 8.25 Comm | 0.089874 | 0.089874 | 0.089874 | 0.0 | 3.60 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.0030711 | 0.0030711 | 0.0030711 | 0.0 | 0.12 Other | | 0.2308 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 648 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 : 673686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673686 -529.37845 -529.37845 -4008.6488 -1334.3598 -2053.8889 -8637.6976 -529.37845 0 673700 -529.37845 -529.37845 -5544.7748 -1533.6971 -3041.095 -12059.532 -529.37845 0 673800 -529.37845 -529.37845 -4839.1028 -1632.6368 -2395.7871 -10488.884 -529.37845 0 673900 -529.37847 -529.37847 -1564.7067 -1298.6563 -130.21006 -3265.2536 -529.37847 0 674000 -529.37847 -529.37847 -984.93282 -573.34381 -398.70605 -1982.7486 -529.37847 0 674100 -529.37847 -529.37847 -1242.3263 477.35943 -1656.5862 -2547.7522 -529.37847 0 674195 -529.37852 -529.37852 127.0962 2644.6427 -2702.4124 439.05825 -529.37852 0 Loop time of 3.08374 on 1 procs for 509 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.3784535 -529.378519736 -529.378519743 Force two-norm initial, final = 7.38901 3.15134 Force max component initial, final = 6.81682 2.13273 Final line search alpha, max atom move = 4.85572e-07 1.0356e-06 Iterations, force evaluations = 509 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.44 | 2.44 | 2.44 | 0.0 | 79.12 Neigh | 0.24382 | 0.24382 | 0.24382 | 0.0 | 7.91 Comm | 0.10896 | 0.10896 | 0.10896 | 0.0 | 3.53 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.00 Modify | 0.0036979 | 0.0036979 | 0.0036979 | 0.0 | 0.12 Other | | 0.2872 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 758 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 : 674195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674195 -523.88665 -523.88665 -5691253.3 -5873629.8 -7787351.6 -3412778.6 -523.88665 0 674200 -525.98414 -525.98414 3229536.6 -452503.92 2682037.1 7459076.5 -525.98414 0 674285 -526.01462 -526.01462 -3301.1362 -1012.7314 -930.49309 -7960.184 -526.01462 0 Loop time of 0.49493 on 1 procs for 90 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 = -523.886653574 -526.014624073 -526.014624073 Force two-norm initial, final = 8343.48 6.66315 Force max component initial, final = 6145.69 6.2799 Final line search alpha, max atom move = 3.88765e-07 2.44141e-06 Iterations, force evaluations = 90 1635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40426 | 0.40426 | 0.40426 | 0.0 | 81.68 Neigh | 0.024823 | 0.024823 | 0.024823 | 0.0 | 5.02 Comm | 0.017019 | 0.017019 | 0.017019 | 0.0 | 3.44 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.13 Other | | 0.04818 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 76 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 : 674285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674285 -529.14358 -529.14358 -3026.8242 -1278.0692 -820.6754 -6981.7279 -529.14358 0 674300 -529.14358 -529.14358 1122.6046 509.94613 661.71215 2196.1556 -529.14358 0 674400 -529.14358 -529.14358 -4037.1506 -1613.9203 -1271.7889 -9225.7425 -529.14358 0 Loop time of 0.685095 on 1 procs for 115 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.143576006 -529.143579169 -529.143579169 Force two-norm initial, final = 5.96732 7.79439 Force max component initial, final = 5.50829 7.27873 Final line search alpha, max atom move = 3.35416e-07 2.4414e-06 Iterations, force evaluations = 115 2215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54641 | 0.54641 | 0.54641 | 0.0 | 79.76 Neigh | 0.049541 | 0.049541 | 0.049541 | 0.0 | 7.23 Comm | 0.02407 | 0.02407 | 0.02407 | 0.0 | 3.51 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.12 Other | | 0.06421 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 152 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674400 -524.96888 -524.96888 11512182 21396016 6066550.7 7073979 -524.96888 0 674500 -528.33244 -528.33244 -296519.41 -105345.09 -342521.72 -441691.42 -528.33244 0 674600 -528.3332 -528.3332 -10029.493 -4437.9247 -3949.5026 -21701.051 -528.3332 0 674700 -528.3332 -528.3332 1629.4348 814.60733 764.59203 3309.105 -528.3332 0 674721 -528.3332 -528.3332 -2299.7689 -930.00813 -829.83429 -5139.4643 -528.3332 0 Loop time of 1.78664 on 1 procs for 321 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 = -524.968883772 -528.333204796 -528.333204796 Force two-norm initial, final = 18762.1 4.74979 Force max component initial, final = 16880.6 4.05036 Final line search alpha, max atom move = 3.01381e-07 1.2207e-06 Iterations, force evaluations = 321 5787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4125 | 1.4125 | 1.4125 | 0.0 | 79.06 Neigh | 0.14095 | 0.14095 | 0.14095 | 0.0 | 7.89 Comm | 0.063814 | 0.063814 | 0.063814 | 0.0 | 3.57 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.0022202 | 0.0022202 | 0.0022202 | 0.0 | 0.12 Other | | 0.1671 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 428 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 : 674721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674721 -527.1645 -527.1645 524.2089 3470.4525 600.35189 -2498.1777 -527.1645 0 674800 -527.1645 -527.1645 -6833.6154 -1531.0874 -179.68969 -18790.069 -527.1645 0 674900 -527.16451 -527.16451 201.67599 3376.0005 395.47448 -3166.447 -527.16451 0 675000 -527.16452 -527.16452 2022.1434 1699.6716 3535.9854 830.7731 -527.16452 0 675039 -527.16452 -527.16452 -7700.4878 -867.01765 -1563.2569 -20671.189 -527.16452 0 Loop time of 1.85281 on 1 procs for 318 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 = -527.164498507 -527.164519393 -527.164519393 Force two-norm initial, final = 3.94736 17.0548 Force max component initial, final = 2.73585 16.2958 Final line search alpha, max atom move = 1.49818e-07 2.44141e-06 Iterations, force evaluations = 318 6024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4622 | 1.4622 | 1.4622 | 0.0 | 78.92 Neigh | 0.1496 | 0.1496 | 0.1496 | 0.0 | 8.07 Comm | 0.066045 | 0.066045 | 0.066045 | 0.0 | 3.56 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.0022726 | 0.0022726 | 0.0022726 | 0.0 | 0.12 Other | | 0.1727 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 460 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 : 675039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675039 -527.05521 -527.05521 -7489.4803 -981.70132 -1664.0124 -19822.727 -527.05521 0 675100 -527.05521 -527.05521 -15930.243 -15390.882 6287.3157 -38687.162 -527.05521 0 675200 -527.05522 -527.05522 -3296.6902 -2037.4087 2710.9116 -10563.574 -527.05522 0 675203 -527.05522 -527.05522 -3296.0351 -2037.1452 2711.1629 -10562.123 -527.05522 0 Loop time of 0.897936 on 1 procs for 164 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 = -527.055206375 -527.055219071 -527.055219071 Force two-norm initial, final = 16.443 9.42551 Force max component initial, final = 15.6269 8.32651 Final line search alpha, max atom move = 2.93197e-07 2.44131e-06 Iterations, force evaluations = 164 2913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69918 | 0.69918 | 0.69918 | 0.0 | 77.87 Neigh | 0.08376 | 0.08376 | 0.08376 | 0.0 | 9.33 Comm | 0.032462 | 0.032462 | 0.032462 | 0.0 | 3.62 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.12 Other | | 0.08142 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 263 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 : 675203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675203 -526.96827 -526.96827 -6471.0066 -2595.1203 792.08323 -17609.983 -526.96827 0 675213 -526.96827 -526.96827 -6021.8178 -2418.7106 968.6782 -16615.421 -526.96827 0 Loop time of 0.054208 on 1 procs for 10 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 = -526.968271217 -526.968271224 -526.968271224 Force two-norm initial, final = 14.6186 13.8335 Force max component initial, final = 13.8826 13.0985 Final line search alpha, max atom move = 1.86388e-07 2.44141e-06 Iterations, force evaluations = 10 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04069 | 0.04069 | 0.04069 | 0.0 | 75.06 Neigh | 0.0062587 | 0.0062587 | 0.0062587 | 0.0 | 11.55 Comm | 0.0020022 | 0.0020022 | 0.0020022 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.10 Other | | 0.005201 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 20 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 : 675213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675213 -522.89153 -522.89153 8526550.6 1794872.6 4490281.2 19294498 -522.89153 0 675300 -528.00587 -528.00587 -409094.04 -21808.881 -292390.85 -913082.4 -528.00587 0 675400 -528.01179 -528.01179 -7179.64 5872.8971 -7937.0027 -19474.814 -528.01179 0 675500 -528.01186 -528.01186 -13259.858 -3257.2591 -4293.6986 -32228.616 -528.01186 0 675600 -528.01186 -528.01186 -3543.6869 -2256.3924 2329.4862 -10704.155 -528.01186 0 675700 -528.01188 -528.01188 -8257.0809 -281.55039 -3397.3406 -21092.352 -528.01188 0 675718 -528.01188 -528.01188 -359.14416 2592 -92.069274 -3577.3632 -528.01188 0 Loop time of 2.78666 on 1 procs for 505 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 = -522.891529084 -528.011876976 -528.011876976 Force two-norm initial, final = 16892.8 4.08183 Force max component initial, final = 15210.6 2.82015 Final line search alpha, max atom move = 4.3285e-07 1.2207e-06 Iterations, force evaluations = 505 8744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1656 | 2.1656 | 2.1656 | 0.0 | 77.71 Neigh | 0.25226 | 0.25226 | 0.25226 | 0.0 | 9.05 Comm | 0.10456 | 0.10456 | 0.10456 | 0.0 | 3.75 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.0034664 | 0.0034664 | 0.0034664 | 0.0 | 0.12 Other | | 0.2607 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 771 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 : 675718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675718 -526.87629 -526.87629 3527.2216 3419.5558 1934.169 5227.9401 -526.87629 0 675800 -526.8763 -526.8763 -2147.8504 1284.0179 -302.82382 -7424.7454 -526.8763 0 675900 -526.8763 -526.8763 2925.8231 799.65996 4128.6205 3849.1889 -526.8763 0 676000 -526.87631 -526.87631 -6337.8936 -2749.2176 391.93049 -16656.394 -526.87631 0 676100 -526.87631 -526.87631 -7285.5569 -2351.5795 -766.40541 -18738.686 -526.87631 0 676181 -526.87632 -526.87632 -4032.4365 -2918.2601 2378.323 -11557.372 -526.87632 0 Loop time of 2.83453 on 1 procs for 463 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 = -526.876287913 -526.87632117 -526.87632117 Force two-norm initial, final = 5.60735 10.4302 Force max component initial, final = 4.12167 9.11185 Final line search alpha, max atom move = 2.67937e-07 2.4414e-06 Iterations, force evaluations = 463 8215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1946 | 2.1946 | 2.1946 | 0.0 | 77.43 Neigh | 0.2585 | 0.2585 | 0.2585 | 0.0 | 9.12 Comm | 0.10701 | 0.10701 | 0.10701 | 0.0 | 3.78 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.0035214 | 0.0035214 | 0.0035214 | 0.0 | 0.12 Other | | 0.2708 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 732 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 : 676181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676181 -518.63078 -518.63078 1277409.1 3019021.1 36157.247 777049.03 -518.63078 0 676200 -523.60965 -523.60965 -324353.43 -112861.45 206704.03 -1066902.9 -523.60965 0 676300 -523.61574 -523.61574 -235440.91 -154849.57 -55484.568 -495988.6 -523.61574 0 676400 -523.61851 -523.61851 -48130.673 -34111.455 4996.1937 -115276.76 -523.61851 0 676500 -523.62014 -523.62014 5007.5071 40744.399 -25077.464 -644.41339 -523.62014 0 676501 -523.62014 -523.62014 5007.5071 40744.399 -25077.464 -644.41331 -523.62014 0 Loop time of 1.674 on 1 procs for 320 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 = -518.63078107 -523.620143524 -523.620143524 Force two-norm initial, final = 2489.4 51.81 Force max component initial, final = 2380.2 32.1281 Final line search alpha, max atom move = 1.51979e-07 4.88281e-06 Iterations, force evaluations = 320 5433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3495 | 1.3495 | 1.3495 | 0.0 | 80.62 Neigh | 0.098835 | 0.098835 | 0.098835 | 0.0 | 5.90 Comm | 0.059637 | 0.059637 | 0.059637 | 0.0 | 3.56 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.0021667 | 0.0021667 | 0.0021667 | 0.0 | 0.13 Other | | 0.1638 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 299 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 : 676501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676501 -526.88672 -526.88672 -2268.0497 24303.749 -25471.454 -5636.4432 -526.88672 0 676567 -526.88674 -526.88674 -1130 272.3801 56.986933 -3719.367 -526.88674 0 Loop time of 0.35565 on 1 procs for 66 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.88672383 -526.886736323 -526.886736323 Force two-norm initial, final = 39.256 4.01513 Force max component initial, final = 20.0896 2.9335 Final line search alpha, max atom move = 4.16124e-07 1.2207e-06 Iterations, force evaluations = 66 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27235 | 0.27235 | 0.27235 | 0.0 | 76.58 Neigh | 0.036341 | 0.036341 | 0.036341 | 0.0 | 10.22 Comm | 0.013198 | 0.013198 | 0.013198 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.12 Other | | 0.03332 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 112 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 : 676567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676567 -526.93025 -526.93025 -1220.9663 338.46585 97.326844 -4098.6915 -526.93025 0 676600 -526.93027 -526.93027 -29123.284 -15121.205 -6339.0264 -65909.621 -526.93027 0 676615 -526.93028 -526.93028 -8520.9362 -2879.6444 -2444.3993 -20238.765 -526.93028 0 Loop time of 0.281334 on 1 procs for 48 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.930251076 -526.930276023 -526.930276023 Force two-norm initial, final = 4.19823 16.9935 Force max component initial, final = 3.23268 15.9626 Final line search alpha, max atom move = 1.52945e-07 2.44141e-06 Iterations, force evaluations = 48 839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21571 | 0.21571 | 0.21571 | 0.0 | 76.67 Neigh | 0.026989 | 0.026989 | 0.026989 | 0.0 | 9.59 Comm | 0.010449 | 0.010449 | 0.010449 | 0.0 | 3.71 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.13 Other | | 0.0278 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 78 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 : 676615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676615 -527.00215 -527.00215 -8720.9336 -2943.5507 -2377.2785 -20841.972 -527.00215 0 676700 -527.00219 -527.00219 2520.3161 -10742.819 14623.461 3680.3063 -527.00219 0 676800 -527.0022 -527.0022 -5082.5284 -4309.9427 1850.1418 -12787.784 -527.0022 0 676900 -527.0022 -527.0022 -1235.2196 417.6247 92.958538 -4216.242 -527.0022 0 677000 -527.00221 -527.00221 -6286.9873 -6307.8084 2909.7369 -15462.891 -527.00221 0 677100 -527.005 -527.005 -23743.888 -14854.956 -7674.5032 -48702.203 -527.005 0 677161 -527.00501 -527.00501 -2590.85 -3413.8751 -2495.6451 -1863.0296 -527.00501 0 Loop time of 3.33094 on 1 procs for 546 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.002146248 -527.005006238 -527.005006242 Force two-norm initial, final = 17.4268 4.14253 Force max component initial, final = 16.4384 2.69492 Final line search alpha, max atom move = 4.21052e-07 1.1347e-06 Iterations, force evaluations = 546 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6064 | 2.6064 | 2.6064 | 0.0 | 78.25 Neigh | 0.27012 | 0.27012 | 0.27012 | 0.0 | 8.11 Comm | 0.12171 | 0.12171 | 0.12171 | 0.0 | 3.65 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.0042124 | 0.0042124 | 0.0042124 | 0.0 | 0.13 Other | | 0.3284 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 730 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 : 677161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677161 -527.10312 -527.10312 -2786.3503 -3342.0317 -2432.3492 -2584.67 -527.10312 0 677200 -527.10312 -527.10312 871.86714 3003.0254 -5973.3429 5585.9189 -527.10312 0 677300 -527.10313 -527.10313 -7620.7583 -7813.3731 -1714.1811 -13334.721 -527.10313 0 677400 -527.10314 -527.10314 -15123.575 -5970.5592 -9530.382 -29869.785 -527.10314 0 677500 -527.10373 -527.10373 -12872.767 -7421.7921 -5521.8673 -25674.641 -527.10373 0 677537 -527.10374 -527.10374 -10114.829 -6168.6934 -4565.0384 -19610.754 -527.10374 0 Loop time of 2.32096 on 1 procs for 376 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 = -527.103116617 -527.103736311 -527.103736311 Force two-norm initial, final = 4.25967 17.1713 Force max component initial, final = 2.64045 15.4898 Final line search alpha, max atom move = 1.57614e-07 2.44141e-06 Iterations, force evaluations = 376 6907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8298 | 1.8298 | 1.8298 | 0.0 | 78.84 Neigh | 0.16725 | 0.16725 | 0.16725 | 0.0 | 7.21 Comm | 0.082348 | 0.082348 | 0.082348 | 0.0 | 3.55 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.0030289 | 0.0030289 | 0.0030289 | 0.0 | 0.13 Other | | 0.2384 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 435 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 : 677537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677537 -527.22113 -527.22113 -10300.129 -5923.6507 -4557.3941 -20419.341 -527.22113 0 677552 -527.22113 -527.22113 -2486.8342 -2889.8789 -1438.0944 -3132.5293 -527.22113 0 Loop time of 0.092947 on 1 procs for 15 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 = -527.221131653 -527.221131738 -527.221131738 Force two-norm initial, final = 17.6837 3.92611 Force max component initial, final = 16.1294 2.47442 Final line search alpha, max atom move = 4.9332e-07 1.22068e-06 Iterations, force evaluations = 15 279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070135 | 0.070135 | 0.070135 | 0.0 | 75.46 Neigh | 0.0097048 | 0.0097048 | 0.0097048 | 0.0 | 10.44 Comm | 0.003545 | 0.003545 | 0.003545 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.12 Other | | 0.009446 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 30 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 : 677552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677552 -523.43186 -523.43186 17131203 11886346 445276.18 39061987 -523.43186 0 677600 -525.11183 -525.11183 42908127 15906620 17171028 95646733 -525.11183 0 677700 -529.27236 -529.27236 -13511.022 -5641.3757 -7038.4929 -27853.197 -529.27236 0 677800 -529.27236 -529.27236 -1055.1174 -1954.3602 -936.23407 -274.7578 -529.27236 0 677803 -529.27236 -529.27236 -8100.3276 -4168.4737 -4250.0376 -15882.472 -529.27236 0 Loop time of 1.71766 on 1 procs for 251 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -523.431855827 -529.27236023 -529.27236023 Force two-norm initial, final = 33393.6 13.6934 Force max component initial, final = 30855.5 12.545 Final line search alpha, max atom move = 2.50959e-08 3.14827e-07 Iterations, force evaluations = 251 4360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3672 | 1.3672 | 1.3672 | 0.0 | 79.60 Neigh | 0.10791 | 0.10791 | 0.10791 | 0.0 | 6.28 Comm | 0.056581 | 0.056581 | 0.056581 | 0.0 | 3.29 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.0020752 | 0.0020752 | 0.0020752 | 0.0 | 0.12 Other | | 0.1839 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 296 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 : 677803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677803 -527.47585 -527.47585 -6281.283 -2306.336 -4021.4427 -12516.07 -527.47585 0 677900 -527.47589 -527.47589 -7071.2483 -6166.4163 -656.52797 -14390.801 -527.47589 0 678000 -527.47589 -527.47589 -953.77607 -1164.1778 -877.28743 -819.86296 -527.47589 0 678090 -527.47589 -527.47589 -2960.375 -4729.4352 1157.2705 -5308.9602 -527.47589 0 Loop time of 2.10006 on 1 procs for 287 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -527.475854964 -527.475889708 -527.475889708 Force two-norm initial, final = 10.8854 6.24108 Force max component initial, final = 9.88693 4.19362 Final line search alpha, max atom move = 1.411e-08 5.9172e-08 Iterations, force evaluations = 287 5524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6727 | 1.6727 | 1.6727 | 0.0 | 79.65 Neigh | 0.12697 | 0.12697 | 0.12697 | 0.0 | 6.05 Comm | 0.070544 | 0.070544 | 0.070544 | 0.0 | 3.36 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.002547 | 0.002547 | 0.002547 | 0.0 | 0.12 Other | | 0.2272 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 340 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 : 678090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678090 -527.59596 -527.59596 -3332.1102 -4568.7975 1090.958 -6518.4912 -527.59596 0 678100 -527.59596 -527.59596 -3576.0796 -3475.6844 -220.51948 -7032.0348 -527.59596 0 678200 -527.59596 -527.59596 -4430.9646 -1515.9891 -2886.1969 -8890.7078 -527.59596 0 678240 -527.59596 -527.59596 -8146.9648 -5533.1725 -1751.1022 -17156.62 -527.59596 0 Loop time of 1.12271 on 1 procs for 150 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.595962481 -527.595963718 -527.595963718 Force two-norm initial, final = 6.84932 14.6535 Force max component initial, final = 5.14908 13.5523 Final line search alpha, max atom move = 1.80145e-07 2.44138e-06 Iterations, force evaluations = 150 2975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88674 | 0.88674 | 0.88674 | 0.0 | 78.98 Neigh | 0.083025 | 0.083025 | 0.083025 | 0.0 | 7.40 Comm | 0.043334 | 0.043334 | 0.043334 | 0.0 | 3.86 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.0013857 | 0.0013857 | 0.0013857 | 0.0 | 0.12 Other | | 0.1082 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 177 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 : 678240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678240 -527.70481 -527.70481 -8674.0699 -5613.534 -1872.5114 -18536.164 -527.70481 0 678300 -527.70481 -527.70481 -546.88035 -667.74418 -449.85146 -523.0454 -527.70481 0 678377 -527.70481 -527.70481 -2093.5229 -1813.587 -511.37139 -3955.6105 -527.70481 0 Loop time of 0.989394 on 1 procs for 137 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 = -527.704809765 -527.704810686 -527.704810686 Force two-norm initial, final = 15.7021 3.63772 Force max component initial, final = 14.6421 3.12461 Final line search alpha, max atom move = 3.90672e-07 1.2207e-06 Iterations, force evaluations = 137 2685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77773 | 0.77773 | 0.77773 | 0.0 | 78.61 Neigh | 0.071168 | 0.071168 | 0.071168 | 0.0 | 7.19 Comm | 0.035789 | 0.035789 | 0.035789 | 0.0 | 3.62 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0013418 | 0.0013418 | 0.0013418 | 0.0 | 0.14 Other | | 0.1033 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 195 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 : 678377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678377 -527.33348 -527.33348 -15945875 -11216149 -416458.56 -36205016 -527.33348 0 678400 -528.90294 -528.90294 -1089682.8 -492372.8 -361088.83 -2415586.7 -528.90294 0 678500 -529.89306 -529.89306 -77221.644 -10955.074 -47171.959 -173537.9 -529.89306 0 678600 -529.89313 -529.89313 -1328.0339 -1090.8796 -797.94349 -2095.2785 -529.89313 0 678700 -529.89313 -529.89313 350.2828 1557.6107 -2183.4926 1676.7303 -529.89313 0 678739 -529.89313 -529.89313 -1523.9764 -985.35965 -1002.3762 -2584.1933 -529.89313 0 Loop time of 2.49496 on 1 procs for 362 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.333484601 -529.893134986 -529.893134986 Force two-norm initial, final = 31486.9 2.54184 Force max component initial, final = 28599 2.04117 Final line search alpha, max atom move = 2.9902e-07 6.1035e-07 Iterations, force evaluations = 362 6565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9696 | 1.9696 | 1.9696 | 0.0 | 78.94 Neigh | 0.18662 | 0.18662 | 0.18662 | 0.0 | 7.48 Comm | 0.088316 | 0.088316 | 0.088316 | 0.0 | 3.54 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.0031099 | 0.0031099 | 0.0031099 | 0.0 | 0.12 Other | | 0.2472 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 478 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 : 678739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678739 -527.87171 -527.87171 -2286.8742 -1244.2978 -708.7963 -4907.5285 -527.87171 0 678772 -527.87172 -527.87172 -2169.8463 -1354.0487 -488.68525 -4666.805 -527.87172 0 Loop time of 0.332694 on 1 procs for 33 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.871714664 -527.871715139 -527.871715139 Force two-norm initial, final = 4.2413 4.097 Force max component initial, final = 3.87669 3.68653 Final line search alpha, max atom move = 3.31124e-07 1.2207e-06 Iterations, force evaluations = 33 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25009 | 0.25009 | 0.25009 | 0.0 | 75.17 Neigh | 0.039059 | 0.039059 | 0.039059 | 0.0 | 11.74 Comm | 0.0083089 | 0.0083089 | 0.0083089 | 0.0 | 2.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.09 Other | | 0.03493 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 56 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 : 678772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678772 -527.90647 -527.90647 114227.95 15958.808 260249.34 66475.701 -527.90647 0 678800 -527.91427 -527.91427 -182131.08 394412.48 -186999.69 -753806.03 -527.91427 0 678900 -528.96434 -528.96434 -2851.1607 -2207.1348 -2244.9717 -4101.3755 -528.96434 0 679000 -528.96434 -528.96434 -5323.9117 -4488.5948 -1083.3271 -10399.813 -528.96434 0 679100 -528.96434 -528.96434 -885.17369 3453.0278 -530.958 -5577.5909 -528.96434 0 679200 -528.96435 -528.96435 -7294.237 -5184.8285 -2170.9759 -14526.906 -528.96435 0 679223 -528.96435 -528.96435 -7084.0083 -5104.2896 -2073.9898 -14073.745 -528.96435 0 Loop time of 3.93013 on 1 procs for 451 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.90646773 -528.964353771 -528.964353771 Force two-norm initial, final = 215.588 12.2339 Force max component initial, final = 205.583 11.1334 Final line search alpha, max atom move = 2.19287e-07 2.4414e-06 Iterations, force evaluations = 451 8325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1145 | 3.1145 | 3.1145 | 0.0 | 79.25 Neigh | 0.22449 | 0.22449 | 0.22449 | 0.0 | 5.71 Comm | 0.16796 | 0.16796 | 0.16796 | 0.0 | 4.27 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.019738 | 0.019738 | 0.019738 | 0.0 | 0.50 Other | | 0.4033 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 467 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 : 679223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679223 -527.94237 -527.94237 -14149.154 -11911.246 -11709.768 -18826.447 -527.94237 0 679300 -527.9432 -527.9432 -148.89889 -1304.964 -3773.3408 4631.6082 -527.9432 0 679400 -527.94324 -527.94324 -9145.6498 -8089.0652 -3773.92 -15573.964 -527.94324 0 679497 -527.94325 -527.94325 -23074.467 -21029.004 -1609.5586 -46584.838 -527.94325 0 Loop time of 1.96678 on 1 procs for 274 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.94237273 -527.943245723 -527.943245723 Force two-norm initial, final = 20.2033 41.3717 Force max component initial, final = 14.8897 36.8372 Final line search alpha, max atom move = 1.32551e-07 4.88281e-06 Iterations, force evaluations = 274 4951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5575 | 1.5575 | 1.5575 | 0.0 | 79.19 Neigh | 0.11012 | 0.11012 | 0.11012 | 0.0 | 5.60 Comm | 0.081152 | 0.081152 | 0.081152 | 0.0 | 4.13 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.0021729 | 0.0021729 | 0.0021729 | 0.0 | 0.11 Other | | 0.2158 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 279 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 : 679497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679497 -527.93897 -527.93897 -22591.272 -20481.924 -821.48387 -46470.409 -527.93897 0 679500 -527.93897 -527.93897 -22077.047 -20275.168 -622.95324 -45333.02 -527.93897 0 679600 -527.94101 -527.94101 -28084.929 22470.334 -45350.218 -61374.903 -527.94101 0 679672 -527.94106 -527.94106 -1972.2718 138.0845 -1234.2318 -4820.6681 -527.94106 0 Loop time of 1.21876 on 1 procs for 175 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.938970781 -527.941055406 -527.941055406 Force two-norm initial, final = 41.1016 4.41231 Force max component initial, final = 36.7477 3.80696 Final line search alpha, max atom move = 3.2065e-07 1.2207e-06 Iterations, force evaluations = 175 3174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97075 | 0.97075 | 0.97075 | 0.0 | 79.65 Neigh | 0.084646 | 0.084646 | 0.084646 | 0.0 | 6.95 Comm | 0.045692 | 0.045692 | 0.045692 | 0.0 | 3.75 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.0014293 | 0.0014293 | 0.0014293 | 0.0 | 0.12 Other | | 0.1162 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 226 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 : 679672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679672 -527.91214 -527.91214 -1940.4159 -56.81427 -1049.3315 -4715.1019 -527.91214 0 679700 -527.91214 -527.91214 2858.4065 1932.3964 807.21733 5835.6059 -527.91214 0 679800 -527.91214 -527.91214 -2558.6922 738.7038 -2329.5563 -6085.2241 -527.91214 0 679900 -527.91215 -527.91215 -2005.0586 -477.19798 -654.65764 -4883.3202 -527.91215 0 679955 -527.91233 -527.91233 -6824.2819 -4196.1382 -814.84083 -15461.867 -527.91233 0 Loop time of 2.28229 on 1 procs for 283 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.912139089 -527.912325676 -527.912325676 Force two-norm initial, final = 4.29346 12.8884 Force max component initial, final = 3.72428 12.2132 Final line search alpha, max atom move = 1.999e-07 2.4414e-06 Iterations, force evaluations = 283 5555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7785 | 1.7785 | 1.7785 | 0.0 | 77.93 Neigh | 0.17032 | 0.17032 | 0.17032 | 0.0 | 7.46 Comm | 0.10336 | 0.10336 | 0.10336 | 0.0 | 4.53 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.0024011 | 0.0024011 | 0.0024011 | 0.0 | 0.11 Other | | 0.2277 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 449 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 : 679955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679955 -527.86404 -527.86404 -6724.4258 -4421.565 -674.59332 -15077.119 -527.86404 0 680000 -527.86404 -527.86404 -1641.4217 -860.10843 -236.92107 -3827.2356 -527.86404 0 680100 -527.86404 -527.86404 -9093.0417 -3748.9494 -3216.371 -20313.805 -527.86404 0 680200 -527.86404 -527.86404 -1848.9311 -809.77133 -454.28273 -4282.7393 -527.86404 0 680300 -527.86405 -527.86405 -1614.5891 -849.42981 -228.22545 -3766.1119 -527.86405 0 680400 -527.86405 -527.86405 -1644.4607 -852.55652 -249.03092 -3831.7947 -527.86405 0 680459 -527.86405 -527.86405 -8819.3183 -3627.5045 -3123.3614 -19707.089 -527.86405 0 Loop time of 6.07453 on 1 procs for 504 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.864040532 -527.864046907 -527.864046901 Force two-norm initial, final = 12.6329 16.2992 Force max component initial, final = 11.9091 15.5662 Final line search alpha, max atom move = 3.81947e-06 5.94547e-05 Iterations, force evaluations = 504 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.72 | 4.72 | 4.72 | 0.0 | 77.70 Neigh | 0.49357 | 0.49357 | 0.49357 | 0.0 | 8.13 Comm | 0.24873 | 0.24873 | 0.24873 | 0.0 | 4.09 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.0049148 | 0.0049148 | 0.0049148 | 0.0 | 0.08 Other | | 0.6072 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 826 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 : 680459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680459 -527.80415 -527.80415 -8610.9523 -3778.263 -2991.1441 -19063.45 -527.80415 0 680500 -527.80415 -527.80415 -1108.1847 -870.168 8.1620253 -2462.5481 -527.80415 0 680600 -528.68329 -528.68329 -13531.711 -10361.492 -107.96343 -30125.678 -528.68329 0 680665 -528.68329 -528.68329 -1235.7197 -620.94165 -327.27623 -2758.9411 -528.68329 0 Loop time of 2.92459 on 1 procs for 206 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.804148247 -528.68329268 -528.68329268 Force two-norm initial, final = 15.8092 2.52505 Force max component initial, final = 15.0578 2.17916 Final line search alpha, max atom move = 5.60162e-07 1.22068e-06 Iterations, force evaluations = 206 3844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.214 | 2.214 | 2.214 | 0.0 | 75.70 Neigh | 0.28683 | 0.28683 | 0.28683 | 0.0 | 9.81 Comm | 0.10724 | 0.10724 | 0.10724 | 0.0 | 3.67 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.016994 | 0.016994 | 0.016994 | 0.0 | 0.58 Other | | 0.2995 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 368 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 : 680665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680665 -517.91629 -517.91629 27379981 5660634.9 14432054 62047256 -517.91629 0 680700 -525.36997 -525.36997 48412.703 19384.005 16650.803 109203.3 -525.36997 0 680800 -525.37062 -525.37062 -2376.3113 -378.15904 -1390.2365 -5360.5385 -525.37062 0 680900 -525.37091 -525.37091 -11708.528 -3911.5472 -4922.6333 -26291.405 -525.37091 0 681000 -530.33752 -530.33752 -4614.4485 -3335.0726 -2840.8948 -7667.3782 -530.33752 0 681100 -530.33752 -530.33752 -2925.9496 -5732.6788 760.74711 -3805.9171 -530.33752 0 681182 -530.33753 -530.33753 1193.5562 -4902.051 3161.7825 5320.9372 -530.33753 0 Loop time of 7.33849 on 1 procs for 517 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -517.916293558 -530.337527882 -530.337527911 Force two-norm initial, final = 51846.6 6.59371 Force max component initial, final = 49000.7 4.20276 Final line search alpha, max atom move = 1.19083e-07 5.00478e-07 Iterations, force evaluations = 517 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8247 | 5.8247 | 5.8247 | 0.0 | 79.37 Neigh | 0.47691 | 0.47691 | 0.47691 | 0.0 | 6.50 Comm | 0.29067 | 0.29067 | 0.29067 | 0.0 | 3.96 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.00 Modify | 0.0049834 | 0.0049834 | 0.0049834 | 0.0 | 0.07 Other | | 0.7411 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 655 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 : 681182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681182 -528.34812 -528.34812 440.62799 -4941.6372 2873.1178 3390.4034 -528.34812 0 681200 -528.34812 -528.34812 335.39622 -2383.5163 235.22941 3154.4756 -528.34812 0 681300 -528.34813 -528.34813 -7889.7005 -5605.5661 -3047.5892 -15015.946 -528.34813 0 681400 -528.34813 -528.34813 -416.3809 -3669.8279 944.49174 1476.1935 -528.34813 0 681500 -528.34814 -528.34814 -12283.068 -5879.3176 -6236.9521 -24732.934 -528.34814 0 681600 -528.34814 -528.34814 -412.05412 870.00441 -3572.4334 1466.2667 -528.34814 0 681624 -528.34814 -528.34814 -3718.4084 -394.83952 -4926.012 -5834.3736 -528.34814 0 Loop time of 6.96901 on 1 procs for 442 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.348119145 -528.34813961 -528.34813961 Force two-norm initial, final = 5.6524 6.31369 Force max component initial, final = 3.89679 4.60072 Final line search alpha, max atom move = 1.32664e-07 6.10351e-07 Iterations, force evaluations = 442 9475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5669 | 5.5669 | 5.5669 | 0.0 | 79.88 Neigh | 0.38934 | 0.38934 | 0.38934 | 0.0 | 5.59 Comm | 0.21846 | 0.21846 | 0.21846 | 0.0 | 3.13 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.0047624 | 0.0047624 | 0.0047624 | 0.0 | 0.07 Other | | 0.7894 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 407 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 : 681624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681624 -528.2862 -528.2862 -3353.3471 -446.37199 -4776.0345 -4837.6347 -528.2862 0 681700 -528.28622 -528.28622 -5273.6527 -6250.5535 -478.63053 -9091.774 -528.28622 0 681800 -528.28623 -528.28623 -8022.3533 5356.913 -14218.496 -15205.477 -528.28623 0 681900 -528.28623 -528.28623 749.30785 -1387.2384 -533.48527 4168.6472 -528.28623 0 682000 -528.28624 -528.28624 -4537.6867 -3313.0492 -2788.2249 -7511.7859 -528.28624 0 682098 -528.28624 -528.28624 -10970.379 -4665.8235 -6523.1282 -21722.184 -528.28624 0 Loop time of 7.25172 on 1 procs for 474 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.286203661 -528.286243851 -528.286243848 Force two-norm initial, final = 5.67059 18.7989 Force max component initial, final = 3.81474 17.1288 Final line search alpha, max atom move = 3.77734e-07 6.47011e-06 Iterations, force evaluations = 474 10022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.879 | 5.879 | 5.879 | 0.0 | 81.07 Neigh | 0.40602 | 0.40602 | 0.40602 | 0.0 | 5.60 Comm | 0.23165 | 0.23165 | 0.23165 | 0.0 | 3.19 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.0050836 | 0.0050836 | 0.0050836 | 0.0 | 0.07 Other | | 0.7299 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 510 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 : 682098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682098 -528.23318 -528.23318 -10547.496 -4546.2812 -6372.9534 -20723.254 -528.23318 0 682100 -528.23318 -528.23318 -1521.0854 -1513.9481 -2254.104 -795.20422 -528.23318 0 682200 -528.23318 -528.23318 -3804.2257 -454.28711 -5113.375 -5845.0151 -528.23318 0 682300 -528.2332 -528.2332 -15849.099 -11195.638 -3889.8395 -32461.818 -528.2332 0 682400 -528.23321 -528.23321 -1264.4974 -3510.196 -7.7130141 -275.58309 -528.23321 0 682500 -528.23322 -528.23322 -12109.224 -5781.3976 -6314.2431 -24232.031 -528.23322 0 682570 -528.23322 -528.23322 -3383.9914 -6376.6163 1195.5304 -4970.8881 -528.23322 0 Loop time of 7.08369 on 1 procs for 472 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.233179411 -528.233219315 -528.23321932 Force two-norm initial, final = 18.0283 7.15186 Force max component initial, final = 16.3412 5.0282 Final line search alpha, max atom move = 1.17288e-07 5.89749e-07 Iterations, force evaluations = 472 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7752 | 5.7752 | 5.7752 | 0.0 | 81.53 Neigh | 0.30221 | 0.30221 | 0.30221 | 0.0 | 4.27 Comm | 0.24692 | 0.24692 | 0.24692 | 0.0 | 3.49 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.0049992 | 0.0049992 | 0.0049992 | 0.0 | 0.07 Other | | 0.7543 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 380 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 : 682570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682570 -528.30876 -528.30876 -3730.3601 -6365.474 1163.6181 -5989.2244 -528.30876 0 682600 -528.30877 -528.30877 -1597.5691 1005.1359 -4508.8453 -1288.9978 -528.30877 0 682700 -528.30877 -528.30877 -6932.1389 -3522.8197 -4206.1372 -13067.46 -528.30877 0 682800 -528.30877 -528.30877 -8270.1354 -3209.1402 -5568.4754 -16032.791 -528.30877 0 682900 -528.30878 -528.30878 -9084.512 4904.794 -14306.246 -17852.084 -528.30878 0 683000 -528.30878 -528.30878 -4507.601 -2989.7265 -2789.2221 -7743.8543 -528.30878 0 683042 -528.30879 -528.30879 -9789.4865 -5335.7228 -4624.6984 -19408.038 -528.30879 0 Loop time of 7.17589 on 1 procs for 472 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.30876426 -528.308785367 -528.308785395 Force two-norm initial, final = 7.62241 16.8504 Force max component initial, final = 5.01936 15.3036 Final line search alpha, max atom move = 6.37476e-07 9.75568e-06 Iterations, force evaluations = 472 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8054 | 5.8054 | 5.8054 | 0.0 | 80.90 Neigh | 0.44588 | 0.44588 | 0.44588 | 0.0 | 6.21 Comm | 0.19568 | 0.19568 | 0.19568 | 0.0 | 2.73 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.0050542 | 0.0050542 | 0.0050542 | 0.0 | 0.07 Other | | 0.7238 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 533 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 : 683042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683042 -528.27408 -528.27408 -9414.2916 -5232.6596 -4481.0868 -18529.129 -528.27408 0 683100 -528.27408 -528.27408 -4147.3544 -983.01014 -4553.2721 -6905.7809 -528.27408 0 683200 -528.27409 -528.27409 -2594.037 -1095.7733 -3196.131 -3490.2067 -528.27409 0 683300 -528.2741 -528.2741 -1103.0059 -55.671341 -3041.7504 -211.5959 -528.2741 0 683396 -528.2741 -528.2741 -3884.7378 -541.46605 -4751.7735 -6360.9737 -528.2741 0 Loop time of 5.3553 on 1 procs for 354 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.274080199 -528.274100995 -528.274100995 Force two-norm initial, final = 16.1741 6.61281 Force max component initial, final = 14.6106 5.0157 Final line search alpha, max atom move = 1.21688e-07 6.10352e-07 Iterations, force evaluations = 354 7566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3527 | 4.3527 | 4.3527 | 0.0 | 81.28 Neigh | 0.29753 | 0.29753 | 0.29753 | 0.0 | 5.56 Comm | 0.16973 | 0.16973 | 0.16973 | 0.0 | 3.17 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.0037417 | 0.0037417 | 0.0037417 | 0.0 | 0.07 Other | | 0.5316 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 287 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 : 683396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683396 -528.2507 -528.2507 -3659.4821 -630.29008 -4651.7552 -5696.4012 -528.2507 0 683400 -528.2507 -528.2507 -5498.4177 -5745.6004 -997.69484 -9751.9578 -528.2507 0 683500 -528.25137 -528.25137 -3.193253 -510.73979 -477.84565 979.00568 -528.25137 0 683600 -528.25137 -528.25137 -2679.6976 958.141 -4059.634 -4937.5997 -528.25137 0 683700 -528.25138 -528.25138 -2820.5265 858.11217 -4065.3361 -5254.3555 -528.25138 0 683800 -528.25138 -528.25138 -2726.6101 924.60021 -4053.5752 -5050.8552 -528.25138 0 683856 -528.25138 -528.25138 -4679.2539 -3567.6677 -1109.4623 -9360.6317 -528.25138 0 Loop time of 7.13927 on 1 procs for 460 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.250701702 -528.251379953 -528.251379956 Force two-norm initial, final = 6.17878 8.4835 Force max component initial, final = 4.49169 7.37754 Final line search alpha, max atom move = 9.74385e-08 7.18856e-07 Iterations, force evaluations = 460 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7576 | 5.7576 | 5.7576 | 0.0 | 80.65 Neigh | 0.31856 | 0.31856 | 0.31856 | 0.0 | 4.46 Comm | 0.26427 | 0.26427 | 0.26427 | 0.0 | 3.70 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.0049305 | 0.0049305 | 0.0049305 | 0.0 | 0.07 Other | | 0.7938 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 563 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683856 -528.2391 -528.2391 -4518.7426 -3603.201 -1055.0775 -8897.9493 -528.2391 0 683900 -528.2391 -528.2391 -2475.4292 1105.9559 -4139.6725 -4392.571 -528.2391 0 684000 -528.2391 -528.2391 -78.709082 -1984.9024 846.40941 902.3657 -528.2391 0 684100 -528.2391 -528.2391 -3403.8232 153.86843 -3916.0081 -6449.3299 -528.2391 0 684200 -528.23911 -528.23911 -8406.8653 -2086.7438 -5635.7799 -17498.072 -528.23911 0 684300 -528.23911 -528.23911 -2444.6784 1124.178 -4112.9665 -4345.2468 -528.23911 0 684312 -528.23911 -528.23911 -6342.7037 -4028.7368 -2050.6101 -12948.764 -528.23911 0 Loop time of 7.35164 on 1 procs for 456 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.239098104 -528.239113852 -528.239113904 Force two-norm initial, final = 8.17286 11.3962 Force max component initial, final = 7.01373 10.2067 Final line search alpha, max atom move = 8.90314e-07 9.08715e-06 Iterations, force evaluations = 456 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8122 | 5.8122 | 5.8122 | 0.0 | 79.06 Neigh | 0.50882 | 0.50882 | 0.50882 | 0.0 | 6.92 Comm | 0.20836 | 0.20836 | 0.20836 | 0.0 | 2.83 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.00 Modify | 0.020938 | 0.020938 | 0.020938 | 0.0 | 0.28 Other | | 0.8013 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 628 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684312 -527.94845 -527.94845 -423074.98 -964652.67 -39866.411 -264705.87 -527.94845 0 684378 -528.31642 -528.31642 -221181.41 -111843.36 -270597.25 -281103.64 -528.31642 0 Loop time of 0.864385 on 1 procs for 66 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.94845394 -528.316418651 -528.316418651 Force two-norm initial, final = 796.397 336.816 Force max component initial, final = 760.375 221.479 Final line search alpha, max atom move = 2.20464e-08 4.88281e-06 Iterations, force evaluations = 66 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68808 | 0.68808 | 0.68808 | 0.0 | 79.60 Neigh | 0.063087 | 0.063087 | 0.063087 | 0.0 | 7.30 Comm | 0.027878 | 0.027878 | 0.027878 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.07 Other | | 0.08476 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 86 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684378 -528.24994 -528.24994 -91465.264 187018.72 -258853.27 -202561.23 -528.24994 0 684400 -528.25043 -528.25043 -1042.8833 -1772.6555 1291.7755 -2647.77 -528.25043 0 684500 -528.25044 -528.25044 67.084457 -806.92891 1204.0535 -195.87123 -528.25044 0 684600 -528.25044 -528.25044 675.01691 330.18204 544.70733 1150.1614 -528.25044 0 684700 -528.25047 -528.25047 -2731.4346 1295.7912 -3148.0004 -6342.0944 -528.25047 0 684800 -528.25048 -528.25048 -7312.6382 -877.28846 -4594.2466 -16466.38 -528.25048 0 684826 -528.25048 -528.25048 207.6966 363.33237 116.03423 143.7232 -528.25048 0 Loop time of 7.46265 on 1 procs for 448 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.249939596 -528.250476405 -528.250476406 Force two-norm initial, final = 313.143 1.34022 Force max component initial, final = 203.963 0.566023 Final line search alpha, max atom move = 1.17528e-06 6.65234e-07 Iterations, force evaluations = 448 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9858 | 5.9858 | 5.9858 | 0.0 | 80.21 Neigh | 0.45393 | 0.45393 | 0.45393 | 0.0 | 6.08 Comm | 0.29608 | 0.29608 | 0.29608 | 0.0 | 3.97 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.00 Modify | 0.032508 | 0.032508 | 0.032508 | 0.0 | 0.44 Other | | 0.6942 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 638 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684826 -528.272 -528.272 1919.4152 1075.1514 643.31278 4039.7814 -528.272 0 684885 -528.272 -528.272 -2452.0175 1087.0582 -2830.3162 -5612.7944 -528.272 0 Loop time of 0.965599 on 1 procs for 59 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.27200245 -528.27200439 -528.27200439 Force two-norm initial, final = 3.66462 5.81514 Force max component initial, final = 3.18318 4.42265 Final line search alpha, max atom move = 1.38006e-07 6.10351e-07 Iterations, force evaluations = 59 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79865 | 0.79865 | 0.79865 | 0.0 | 82.71 Neigh | 0.072342 | 0.072342 | 0.072342 | 0.0 | 7.49 Comm | 0.029635 | 0.029635 | 0.029635 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.07 Other | | 0.06432 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 91 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 : 684885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684885 -507.0299 -507.0299 -14290535 -5729688.2 -4952723.3 -32189193 -507.0299 0 684900 -517.40372 -517.40372 -146447.08 -58913.476 -40293.407 -340134.37 -517.40372 0 685000 -520.20946 -520.20946 660334.21 356786.12 153377.61 1470838.9 -520.20946 0 685060 -521.19464 -521.19464 -19601.408 -11154.874 -18262.487 -29386.862 -521.19464 0 Loop time of 2.44833 on 1 procs for 175 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.029895911 -521.194644829 -521.194644829 Force two-norm initial, final = 32404.6 30.5556 Force max component initial, final = 25363.8 23.3719 Final line search alpha, max atom move = 1.04459e-07 2.44141e-06 Iterations, force evaluations = 175 3015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8295 | 1.8295 | 1.8295 | 0.0 | 74.72 Neigh | 0.21603 | 0.21603 | 0.21603 | 0.0 | 8.82 Comm | 0.10536 | 0.10536 | 0.10536 | 0.0 | 4.30 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.0016415 | 0.0016415 | 0.0016415 | 0.0 | 0.07 Other | | 0.2957 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 277 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685060 -519.99192 -519.99192 1252119.9 549344.97 430851.49 2776163.2 -519.99192 0 685100 -521.24485 -521.24485 -19608.537 -10268.791 -19064.89 -29491.928 -521.24485 0 685200 -523.0051 -523.0051 8461.6143 9401.3621 1251.9707 14731.51 -523.0051 0 685300 -523.00522 -523.00522 -8526.0057 -1418.3141 -1894.4651 -22265.238 -523.00522 0 685400 -523.00529 -523.00529 -8246.6383 -1231.3973 -1884.6808 -21623.837 -523.00529 0 685422 -523.00537 -523.00537 -30945.866 -17174.31 -4796.8113 -70866.477 -523.00537 0 Loop time of 4.31147 on 1 procs for 362 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -519.991921551 -523.005368317 -523.005368317 Force two-norm initial, final = 2479.04 61.6294 Force max component initial, final = 2192.71 55.6194 Final line search alpha, max atom move = 8.77897e-08 4.88281e-06 Iterations, force evaluations = 362 6496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.344 | 3.344 | 3.344 | 0.0 | 77.56 Neigh | 0.3001 | 0.3001 | 0.3001 | 0.0 | 6.96 Comm | 0.14897 | 0.14897 | 0.14897 | 0.0 | 3.46 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.0037837 | 0.0037837 | 0.0037837 | 0.0 | 0.09 Other | | 0.5145 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 411 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685422 -520.96632 -520.96632 -39458.632 -20611.506 -7673.0258 -90091.363 -520.96632 0 685500 -522.78137 -522.78137 -45131.2 -13156.211 -35874.712 -86362.678 -522.78137 0 685600 -522.78149 -522.78149 -5148.733 -6380.6121 -10634.478 1568.8916 -522.78149 0 685700 -522.78175 -522.78175 -15759.792 -12778.15 -12560.977 -21940.25 -522.78175 0 685800 -522.78199 -522.78199 -15639.996 -12674.217 -12478.518 -21767.252 -522.78199 0 685900 -522.78217 -522.78217 2552.9962 -2044.3688 -8597.3414 18300.699 -522.78217 0 685914 -522.78218 -522.78218 6654.7609 348.48887 -7727.9105 27343.704 -522.78218 0 Loop time of 7.30096 on 1 procs for 492 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -520.96631577 -522.782177897 -522.782180799 Force two-norm initial, final = 76.1632 23.322 Force max component initial, final = 70.789 21.5529 Final line search alpha, max atom move = 1.2207e-06 2.63097e-05 Iterations, force evaluations = 492 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8076 | 5.8076 | 5.8076 | 0.0 | 79.55 Neigh | 0.48936 | 0.48936 | 0.48936 | 0.0 | 6.70 Comm | 0.20261 | 0.20261 | 0.20261 | 0.0 | 2.78 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.0053151 | 0.0053151 | 0.0053151 | 0.0 | 0.07 Other | | 0.796 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 536 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 : 685914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685914 -509.55767 -509.55767 -14429787 -9556899.3 -1332962.8 -32399498 -509.55767 0 686000 -523.62218 -523.62218 -331327.37 -227860.39 -43656.374 -722465.34 -523.62218 0 686100 -523.62477 -523.62477 -120239.82 -102744.67 -1870.0177 -256104.76 -523.62477 0 686161 -523.6256 -523.6256 -26817.88 -46450.847 15122.126 -49124.92 -523.6256 0 Loop time of 3.01306 on 1 procs for 247 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -509.557669726 -523.625603071 -523.625603071 Force two-norm initial, final = 27702.8 70.9043 Force max component initial, final = 25681.7 38.9458 Final line search alpha, max atom move = 6.26873e-08 2.44141e-06 Iterations, force evaluations = 247 4480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3707 | 2.3707 | 2.3707 | 0.0 | 78.68 Neigh | 0.24724 | 0.24724 | 0.24724 | 0.0 | 8.21 Comm | 0.063316 | 0.063316 | 0.063316 | 0.0 | 2.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.0023499 | 0.0023499 | 0.0023499 | 0.0 | 0.08 Other | | 0.3294 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 330 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 : 686161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686161 -522.7323 -522.7323 20376.685 -14921.369 19491.679 56559.746 -522.7323 0 686200 -522.73393 -522.73393 -30289.85 -46336.804 10780.303 -55313.048 -522.73393 0 686300 -522.73539 -522.73539 14359.629 -19590.12 19452.044 43216.963 -522.73539 0 686400 -522.73679 -522.73679 -108794.19 -90694.863 -7119.795 -228567.92 -522.73679 0 686500 -522.73801 -522.73801 84429.799 26543.329 28820.933 197925.13 -522.73801 0 686600 -522.74073 -522.74073 -29072.239 -20444.645 -14482.267 -52289.806 -522.74073 0 686674 -522.74088 -522.74088 -62802.397 -39599.642 -22041.998 -126765.55 -522.74088 0 Loop time of 6.98607 on 1 procs for 513 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.732304601 -522.740855634 -522.740875795 Force two-norm initial, final = 57.8411 115.127 Force max component initial, final = 44.7838 100.363 Final line search alpha, max atom move = 2.70509e-08 2.71491e-06 Iterations, force evaluations = 513 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5945 | 5.5945 | 5.5945 | 0.0 | 80.08 Neigh | 0.39993 | 0.39993 | 0.39993 | 0.0 | 5.72 Comm | 0.35222 | 0.35222 | 0.35222 | 0.0 | 5.04 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.00 Modify | 0.0046718 | 0.0046718 | 0.0046718 | 0.0 | 0.07 Other | | 0.6347 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 676 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 : 686674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686674 -522.78746 -522.78746 -62874.077 -39336.136 -22142.302 -127143.79 -522.78746 0 686700 -522.78752 -522.78752 -28580.666 -18897.432 -15376.473 -51468.092 -522.78752 0 686800 -522.78769 -522.78769 -38495.251 -24425.947 -17663.503 -73396.302 -522.78769 0 686900 -522.78808 -522.78808 -4373.7591 -3939.7936 -10981.227 1799.7436 -522.78808 0 687000 -522.78824 -522.78824 -60246.423 -36941.755 -22225.399 -121572.11 -522.78824 0 687100 -522.78859 -522.78859 -137918.21 -82805.059 -37820.784 -293128.78 -522.78859 0 687165 -522.78872 -522.78872 -2055.1814 -2485.805 -10393.447 6713.708 -522.78872 0 Loop time of 6.8376 on 1 procs for 491 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.78745693 -522.788724206 -522.788724539 Force two-norm initial, final = 115.348 14.1714 Force max component initial, final = 100.669 8.22915 Final line search alpha, max atom move = 3.97136e-08 3.26809e-07 Iterations, force evaluations = 491 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7147 | 5.7147 | 5.7147 | 0.0 | 83.58 Neigh | 0.32917 | 0.32917 | 0.32917 | 0.0 | 4.81 Comm | 0.26692 | 0.26692 | 0.26692 | 0.0 | 3.90 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.004642 | 0.004642 | 0.004642 | 0.0 | 0.07 Other | | 0.5221 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 515 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687165 -522.81433 -522.81433 -150852.66 -102437.54 -24232.806 -325887.63 -522.81433 0 687200 -522.82139 -522.82139 -17236.934 -23024.593 985.87233 -29672.082 -522.82139 0 687300 -522.82343 -522.82343 -43059.76 -36975.418 -6032.0057 -86171.855 -522.82343 0 687400 -522.82523 -522.82523 -2451.6692 -11041.621 -302.21096 3988.8242 -522.82523 0 687500 -522.82538 -522.82538 -43353.754 -34998.273 -8816.0482 -86246.939 -522.82538 0 687600 -522.82602 -522.82602 -45224.898 -34942.238 -10576.664 -90155.793 -522.82602 0 687605 -522.82602 -522.82602 -45224.898 -34942.238 -10576.664 -90155.793 -522.82602 0 Loop time of 6.16764 on 1 procs for 440 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.814326226 -522.826023616 -522.826023616 Force two-norm initial, final = 278.506 80.4133 Force max component initial, final = 258 71.3714 Final line search alpha, max atom move = 3.42071e-08 2.44141e-06 Iterations, force evaluations = 440 8655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9192 | 4.9192 | 4.9192 | 0.0 | 79.76 Neigh | 0.45659 | 0.45659 | 0.45659 | 0.0 | 7.40 Comm | 0.21586 | 0.21586 | 0.21586 | 0.0 | 3.50 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.00 Modify | 0.003967 | 0.003967 | 0.003967 | 0.0 | 0.06 Other | | 0.5719 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 748 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 : 687605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687605 -522.82375 -522.82375 -1620.1593 -5375.9519 -6712.9774 7228.4515 -522.82375 0 687700 -524.74746 -524.74746 -1534375 86898.343 -1290926.2 -3399097.1 -524.74746 0 687800 -524.75604 -524.75604 -61269.522 5887.6238 -39053.491 -150642.7 -524.75604 0 687900 -524.75765 -524.75765 -61040.607 -6436.1135 -26697.84 -149987.87 -524.75765 0 688000 -524.75781 -524.75781 -42548.816 502.34379 -19069.778 -109079.01 -524.75781 0 688100 -524.75801 -524.75801 2497.2675 9838.1034 7231.1008 -9577.4017 -524.75801 0 688140 -524.75805 -524.75805 -24213.693 -5019.507 1063.8871 -68685.458 -524.75805 0 Loop time of 6.56619 on 1 procs for 535 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.823750457 -524.758047105 -524.758048299 Force two-norm initial, final = 17.9775 55.6042 Force max component initial, final = 9.0492 53.9103 Final line search alpha, max atom move = 6.72417e-08 3.62502e-06 Iterations, force evaluations = 535 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1825 | 5.1825 | 5.1825 | 0.0 | 78.93 Neigh | 0.49563 | 0.49563 | 0.49563 | 0.0 | 7.55 Comm | 0.26406 | 0.26406 | 0.26406 | 0.0 | 4.02 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.0044532 | 0.0044532 | 0.0044532 | 0.0 | 0.07 Other | | 0.6194 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 732 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 : 688140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688140 -524.7377 -524.7377 -24254.012 -4955.3993 911.70912 -68718.344 -524.7377 0 688200 -524.7378 -524.7378 2920.2094 332.12617 17132.203 -8703.7007 -524.7378 0 688300 -524.73888 -524.73888 -7762.1561 -3312.3226 12117.25 -32091.396 -524.73888 0 688353 -524.73892 -524.73892 -7866.1902 -7350.6374 16123.191 -32371.124 -524.73892 0 Loop time of 1.96117 on 1 procs for 213 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.737703235 -524.738919741 -524.738919741 Force two-norm initial, final = 55.7035 31.0726 Force max component initial, final = 54.0202 25.4494 Final line search alpha, max atom move = 9.59319e-08 2.44141e-06 Iterations, force evaluations = 213 3872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4885 | 1.4885 | 1.4885 | 0.0 | 75.90 Neigh | 0.16279 | 0.16279 | 0.16279 | 0.0 | 8.30 Comm | 0.091192 | 0.091192 | 0.091192 | 0.0 | 4.65 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.00 Modify | 0.0019193 | 0.0019193 | 0.0019193 | 0.0 | 0.10 Other | | 0.2167 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 344 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 : 688353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688353 -524.67011 -524.67011 -19074.347 -11692.038 12102.158 -57633.161 -524.67011 0 688400 -524.67018 -524.67018 -73909.897 -26797.287 -16098.907 -178833.5 -524.67018 0 688500 -524.67185 -524.67185 -103446.41 -61949.775 -2466.4691 -245922.99 -524.67185 0 688600 -524.67238 -524.67238 -77231.38 3841.3781 -48030.683 -187504.84 -524.67238 0 688700 -524.67293 -524.67293 -38443.64 4715.4309 -17749.451 -102296.9 -524.67293 0 688800 -524.67293 -524.67293 -35764.412 5323.1799 -16235.409 -96381.007 -524.67293 0 688878 -524.67353 -524.67353 -1218.3559 -24190.83 41496.73 -20960.968 -524.67353 0 Loop time of 4.28218 on 1 procs for 525 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.670106233 -524.673520712 -524.673528407 Force two-norm initial, final = 48.7579 59.2581 Force max component initial, final = 45.3089 32.6225 Final line search alpha, max atom move = 1.97905e-08 6.45616e-07 Iterations, force evaluations = 525 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5712 | 3.5712 | 3.5712 | 0.0 | 83.40 Neigh | 0.16148 | 0.16148 | 0.16148 | 0.0 | 3.77 Comm | 0.12162 | 0.12162 | 0.12162 | 0.0 | 2.84 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.00 Modify | 0.00474 | 0.00474 | 0.00474 | 0.0 | 0.11 Other | | 0.4231 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 290 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688878 -524.68951 -524.68951 -140226.84 -37798.759 -378721.21 -4160.5409 -524.68951 0 688900 -524.69298 -524.69298 -323830.73 -41439.038 -338524.77 -591528.39 -524.69298 0 689000 -524.69395 -524.69395 -17694.227 -1202.4638 -10573.322 -41306.896 -524.69395 0 689100 -524.69395 -524.69395 -7689.3837 2183.8497 -8898.9712 -16353.029 -524.69395 0 689200 -525.66683 -525.66683 -22689.358 16363.866 -53663.588 -30768.352 -525.66683 0 689300 -525.6669 -525.6669 -19611.643 7158.2835 -27950.608 -38042.603 -525.6669 0 689394 -525.66694 -525.66694 -19810.48 3395.3812 -14294.475 -48532.345 -525.66694 0 Loop time of 5.35825 on 1 procs for 516 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.689511272 -525.666939964 -525.666941032 Force two-norm initial, final = 306.929 42.7724 Force max component initial, final = 297.748 38.1877 Final line search alpha, max atom move = 1.21175e-07 4.62739e-06 Iterations, force evaluations = 516 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3355 | 4.3355 | 4.3355 | 0.0 | 80.91 Neigh | 0.31127 | 0.31127 | 0.31127 | 0.0 | 5.81 Comm | 0.21665 | 0.21665 | 0.21665 | 0.0 | 4.04 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.00 Modify | 0.0046809 | 0.0046809 | 0.0046809 | 0.0 | 0.09 Other | | 0.4901 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 587 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 : 689394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689394 -524.52671 -524.52671 -15093.209 4382.8636 -4727.4429 -44935.049 -524.52671 0 689400 -524.52671 -524.52671 -14182.628 4613.5003 -4236.6607 -42924.725 -524.52671 0 689500 -524.52684 -524.52684 -1976.2007 15914.717 -6026.003 -15817.316 -524.52684 0 689575 -524.52686 -524.52686 -5340.9185 15007.729 -7790.3972 -23240.087 -524.52686 0 Loop time of 2.07261 on 1 procs for 181 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.526712348 -524.526863941 -524.526863941 Force two-norm initial, final = 38.8522 24.1245 Force max component initial, final = 35.3506 18.2833 Final line search alpha, max atom move = 1.33532e-07 2.4414e-06 Iterations, force evaluations = 181 3355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6372 | 1.6372 | 1.6372 | 0.0 | 78.99 Neigh | 0.13328 | 0.13328 | 0.13328 | 0.0 | 6.43 Comm | 0.050601 | 0.050601 | 0.050601 | 0.0 | 2.44 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.0017569 | 0.0017569 | 0.0017569 | 0.0 | 0.08 Other | | 0.2498 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 292 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 : 689575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689575 -524.41347 -524.41347 -4975.1735 15003.17 -7711.583 -22217.107 -524.41347 0 689600 -524.4135 -524.4135 -12720.713 15188.697 -14073.97 -39276.864 -524.4135 0 689696 -524.41352 -524.41352 -5072.5111 15185.724 -7985.4365 -22417.82 -524.41352 0 Loop time of 1.51958 on 1 procs for 121 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.413473327 -524.413516314 -524.413516314 Force two-norm initial, final = 23.4987 23.7591 Force max component initial, final = 17.4785 17.6365 Final line search alpha, max atom move = 1.38429e-07 2.4414e-06 Iterations, force evaluations = 121 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1264 | 1.1264 | 1.1264 | 0.0 | 74.12 Neigh | 0.17526 | 0.17526 | 0.17526 | 0.0 | 11.53 Comm | 0.057264 | 0.057264 | 0.057264 | 0.0 | 3.77 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.017232 | 0.017232 | 0.017232 | 0.0 | 1.13 Other | | 0.1434 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 206 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 : 689696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689696 -524.28825 -524.28825 -4706.3324 15091.143 -7906.4625 -21303.678 -524.28825 0 689700 -524.28826 -524.28826 -14475.28 -6115.6047 5856.8548 -43167.09 -524.28826 0 689784 -524.28961 -524.28961 -6686.2129 14752.372 -9474.6851 -25336.326 -524.28961 0 Loop time of 1.16653 on 1 procs for 88 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.288254468 -524.289614156 -524.289614156 Force two-norm initial, final = 23.0612 25.9579 Force max component initial, final = 16.7599 19.9346 Final line search alpha, max atom move = 1.22471e-07 2.44141e-06 Iterations, force evaluations = 88 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89604 | 0.89604 | 0.89604 | 0.0 | 76.81 Neigh | 0.10972 | 0.10972 | 0.10972 | 0.0 | 9.41 Comm | 0.049767 | 0.049767 | 0.049767 | 0.0 | 4.27 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.07 Other | | 0.1102 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 130 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 : 689784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689784 -524.15683 -524.15683 -8187.5862 12763.603 -11979.366 -25346.995 -524.15683 0 689800 -524.15684 -524.15684 -11079.531 11990.223 -13516.227 -31712.588 -524.15684 0 689900 -524.15688 -524.15688 -4584.3575 15927.167 -12437.245 -17242.995 -524.15688 0 690000 -524.1569 -524.1569 1280.4287 1069.171 7282.0163 -4509.9012 -524.1569 0 690100 -524.15693 -524.15693 9533.3786 11440.979 3247.379 13911.778 -524.15693 0 690200 -524.15701 -524.15701 -6719.1644 15666.838 -14167.845 -21656.487 -524.15701 0 690300 -524.15711 -524.15711 -9820.8814 13176.462 -14329.655 -28309.452 -524.15711 0 690305 -524.15711 -524.15711 -9818.8167 13176.912 -14328.467 -28304.895 -524.15711 0 Loop time of 4.34238 on 1 procs for 521 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.15682699 -524.157111775 -524.157111775 Force two-norm initial, final = 25.9606 28.7497 Force max component initial, final = 19.9429 22.2705 Final line search alpha, max atom move = 1.09624e-07 2.4414e-06 Iterations, force evaluations = 521 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4362 | 3.4362 | 3.4362 | 0.0 | 79.13 Neigh | 0.3514 | 0.3514 | 0.3514 | 0.0 | 8.09 Comm | 0.1561 | 0.1561 | 0.1561 | 0.0 | 3.59 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.0045197 | 0.0045197 | 0.0045197 | 0.0 | 0.10 Other | | 0.3941 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 820 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 : 690305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690305 -524.10459 -524.10459 614274.46 1160439.7 337456.3 344927.39 -524.10459 0 690400 -524.16799 -524.16799 88692.537 -27349.781 87291.402 206135.99 -524.16799 0 690500 -524.16998 -524.16998 6237.8372 -12009.913 13141.974 17581.451 -524.16998 0 690600 -524.17116 -524.17116 -68401.857 -125592.96 55609.673 -135222.28 -524.17116 0 690611 -524.17133 -524.17133 -71406.797 -376.82706 -57955.474 -155888.09 -524.17133 0 Loop time of 2.56771 on 1 procs for 306 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.10458957 -524.171327331 -524.171327331 Force two-norm initial, final = 998.306 136.907 Force max component initial, final = 913.045 122.672 Final line search alpha, max atom move = 3.98037e-08 4.88281e-06 Iterations, force evaluations = 306 5523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9692 | 1.9692 | 1.9692 | 0.0 | 76.69 Neigh | 0.22189 | 0.22189 | 0.22189 | 0.0 | 8.64 Comm | 0.086452 | 0.086452 | 0.086452 | 0.0 | 3.37 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.0025399 | 0.0025399 | 0.0025399 | 0.0 | 0.10 Other | | 0.2876 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 455 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 : 690611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690611 -523.89038 -523.89038 -64566.031 11491.663 -54240.43 -150949.33 -523.89038 0 690700 -523.89043 -523.89043 -10563.454 12292.367 -12061.142 -31921.586 -523.89043 0 690774 -523.89052 -523.89052 -10464.148 12364.3 -12073.977 -31682.765 -523.89052 0 Loop time of 1.58098 on 1 procs for 163 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.890384164 -523.890519814 -523.890519814 Force two-norm initial, final = 129.586 30.3599 Force max component initial, final = 118.784 24.9318 Final line search alpha, max atom move = 9.79234e-08 2.44141e-06 Iterations, force evaluations = 163 3177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2143 | 1.2143 | 1.2143 | 0.0 | 76.81 Neigh | 0.15005 | 0.15005 | 0.15005 | 0.0 | 9.49 Comm | 0.071652 | 0.071652 | 0.071652 | 0.0 | 4.53 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.001509 | 0.001509 | 0.001509 | 0.0 | 0.10 Other | | 0.1435 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 251 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 : 690774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690774 -524.7852 -524.7852 1741565.8 288034.44 969613.56 3967049.4 -524.7852 0 690800 -524.82125 -524.82125 -6294.4006 41094.465 -41391.231 -18586.436 -524.82125 0 690900 -524.82133 -524.82133 -16594.25 13135.724 -17735.667 -45182.806 -524.82133 0 690910 -524.82133 -524.82133 -16319.386 13195.609 -17579.929 -44573.838 -524.82133 0 Loop time of 1.66302 on 1 procs for 136 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.7851978 -524.821333116 -524.821333116 Force two-norm initial, final = 3390.08 40.6618 Force max component initial, final = 3121.75 35.076 Final line search alpha, max atom move = 6.96033e-08 2.44141e-06 Iterations, force evaluations = 136 2565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3583 | 1.3583 | 1.3583 | 0.0 | 81.68 Neigh | 0.037336 | 0.037336 | 0.037336 | 0.0 | 2.25 Comm | 0.046259 | 0.046259 | 0.046259 | 0.0 | 2.78 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.0012133 | 0.0012133 | 0.0012133 | 0.0 | 0.07 Other | | 0.2199 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 56 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 : 690910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690910 -524.669 -524.669 -2043465.5 -358960.25 -1153821.2 -4617615.2 -524.669 0 691000 -524.70763 -524.70763 -81859.747 21192.02 -79405.836 -187365.43 -524.70763 0 691100 -524.80455 -524.80455 47014.037 45049.875 1432.2187 94560.016 -524.80455 0 691200 -524.80495 -524.80495 -15059.479 10946.865 -14392.194 -41733.107 -524.80495 0 691300 -524.80501 -524.80501 -50772.132 5335.8179 -37252.682 -120399.53 -524.80501 0 691400 -524.80521 -524.80521 -72415.721 33530.906 -83092.036 -167686.03 -524.80521 0 691455 -524.80527 -524.80527 -2412.151 5658.9123 143.3316 -13038.697 -524.80527 0 Loop time of 4.99802 on 1 procs for 545 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.669002516 -524.80526997 -524.805270675 Force two-norm initial, final = 3957.19 13.3613 Force max component initial, final = 3633.72 10.2618 Final line search alpha, max atom move = 2.72877e-08 2.8002e-07 Iterations, force evaluations = 545 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.908 | 3.908 | 3.908 | 0.0 | 78.19 Neigh | 0.41454 | 0.41454 | 0.41454 | 0.0 | 8.29 Comm | 0.20759 | 0.20759 | 0.20759 | 0.0 | 4.15 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.00 Modify | 0.0049074 | 0.0049074 | 0.0049074 | 0.0 | 0.10 Other | | 0.4629 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 799 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691455 -524.48902 -524.48902 628694.01 139282.1 352955.69 1393844.3 -524.48902 0 691500 -524.49438 -524.49438 127559.01 -3441.6712 112142.95 273975.74 -524.49438 0 691600 -524.49453 -524.49453 13434.653 10971.289 7176.721 22155.95 -524.49453 0 691700 -524.49459 -524.49459 -9770.2985 9420.3657 -9809.2124 -28922.049 -524.49459 0 691800 -524.49462 -524.49462 -110166.41 -6734.4494 -73187.287 -250577.5 -524.49462 0 691822 -524.49465 -524.49465 -27774.658 30925.672 -45915.759 -68333.886 -524.49465 0 Loop time of 2.71111 on 1 procs for 367 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.48902393 -524.494651091 -524.494651091 Force two-norm initial, final = 1196.47 75.6201 Force max component initial, final = 1097.04 53.7846 Final line search alpha, max atom move = 9.07845e-08 4.88281e-06 Iterations, force evaluations = 367 6415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0534 | 2.0534 | 2.0534 | 0.0 | 75.74 Neigh | 0.26391 | 0.26391 | 0.26391 | 0.0 | 9.73 Comm | 0.10654 | 0.10654 | 0.10654 | 0.0 | 3.93 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.0028 | 0.0028 | 0.0028 | 0.0 | 0.10 Other | | 0.2844 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 559 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 : 691822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691822 -523.58462 -523.58462 -17592.415 33136.933 -40279.569 -45634.61 -523.58462 0 691844 -523.58464 -523.58464 -12893.551 8901.4987 -11933.651 -35648.5 -523.58464 0 Loop time of 0.142504 on 1 procs for 22 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.584623512 -523.584643518 -523.584643518 Force two-norm initial, final = 62.2405 31.9968 Force max component initial, final = 35.9184 28.0585 Final line search alpha, max atom move = 8.70114e-08 2.44141e-06 Iterations, force evaluations = 22 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11183 | 0.11183 | 0.11183 | 0.0 | 78.47 Neigh | 0.011899 | 0.011899 | 0.011899 | 0.0 | 8.35 Comm | 0.0050478 | 0.0050478 | 0.0050478 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.13 Other | | 0.01355 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 34 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 : 691844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691844 -523.57986 -523.57986 -12904.06 8897.8215 -11966 -35644.001 -523.57986 0 691900 -523.58075 -523.58075 -12996.424 7577.3439 -11055.985 -35510.631 -523.58075 0 692000 -523.58077 -523.58077 -6297.6924 12663.152 -10897.824 -20658.406 -523.58077 0 692100 -523.5808 -523.5808 -5590.8635 14326.958 -12040.419 -19059.129 -523.5808 0 692200 -523.58082 -523.58082 -20719.746 -4195.9981 -5296.2757 -52666.963 -523.58082 0 692300 -523.58085 -523.58085 -16254.024 2388.627 -8439.4359 -42711.262 -523.58085 0 692358 -523.58089 -523.58089 -17948.154 -3398.752 -3934.0557 -46511.653 -523.58089 0 Loop time of 4.99614 on 1 procs for 514 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.57986238 -523.580891061 -523.580891424 Force two-norm initial, final = 32.001 39.4089 Force max component initial, final = 28.0549 36.6135 Final line search alpha, max atom move = 5.19671e-08 1.9027e-06 Iterations, force evaluations = 514 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9923 | 3.9923 | 3.9923 | 0.0 | 79.91 Neigh | 0.32638 | 0.32638 | 0.32638 | 0.0 | 6.53 Comm | 0.16845 | 0.16845 | 0.16845 | 0.0 | 3.37 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.0051374 | 0.0051374 | 0.0051374 | 0.0 | 0.10 Other | | 0.5037 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 678 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 : 692358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692358 -523.6045 -523.6045 -17990.43 -3320.3951 -3917.2669 -46733.627 -523.6045 0 692400 -523.60454 -523.60454 -15314.663 4365.2899 -9611.2609 -40698.019 -523.60454 0 692500 -523.60457 -523.60457 -94634.606 -31743.805 -36153.185 -216006.83 -523.60457 0 692600 -523.60475 -523.60475 7569.5436 1815.2074 11090.22 9803.2039 -523.60475 0 692657 -523.60508 -523.60508 -17016.682 -863.22651 -5959.5379 -44227.281 -523.60508 0 Loop time of 2.65433 on 1 procs for 299 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.604497647 -523.605075354 -523.605075354 Force two-norm initial, final = 39.5628 37.012 Force max component initial, final = 36.7881 34.8187 Final line search alpha, max atom move = 7.01176e-08 2.44141e-06 Iterations, force evaluations = 299 5805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.103 | 2.103 | 2.103 | 0.0 | 79.23 Neigh | 0.17889 | 0.17889 | 0.17889 | 0.0 | 6.74 Comm | 0.10251 | 0.10251 | 0.10251 | 0.0 | 3.86 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.0031607 | 0.0031607 | 0.0031607 | 0.0 | 0.12 Other | | 0.2667 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 368 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 : 692657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692657 -523.65921 -523.65921 -17196.835 -953.49559 -5906.6012 -44730.407 -523.65921 0 692700 -523.65922 -523.65922 908.60687 4733.6057 2731.1387 -4738.9237 -523.65922 0 692800 -523.65927 -523.65927 2089.3248 2046.6717 6370.1269 -2148.8242 -523.65927 0 692900 -523.6593 -523.6593 -22699.38 -3414.3596 -7850.6124 -56833.168 -523.6593 0 693000 -523.65933 -523.65933 -12058.327 7685.9382 -10660.484 -33200.436 -523.65933 0 693100 -523.65936 -523.65936 2806.0355 6835.1328 2025.6061 -442.63243 -523.65936 0 693114 -523.65936 -523.65936 -15197.179 3616.4982 -9049.644 -40158.392 -523.65936 0 Loop time of 5.57539 on 1 procs for 457 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.659209668 -523.659363711 -523.659363711 Force two-norm initial, final = 37.3731 33.8473 Force max component initial, final = 35.2146 31.6161 Final line search alpha, max atom move = 7.72203e-08 2.44141e-06 Iterations, force evaluations = 457 8993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4304 | 4.4304 | 4.4304 | 0.0 | 79.46 Neigh | 0.36762 | 0.36762 | 0.36762 | 0.0 | 6.59 Comm | 0.18336 | 0.18336 | 0.18336 | 0.0 | 3.29 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.00 Modify | 0.004704 | 0.004704 | 0.004704 | 0.0 | 0.08 Other | | 0.5892 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 579 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 : 693114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693114 -523.74513 -523.74513 -15426.591 3570.298 -8988.5774 -40861.494 -523.74513 0 693200 -523.74515 -523.74515 -11343.477 8509.7213 -10765.201 -31774.952 -523.74515 0 693290 -523.74524 -523.74524 -11926.776 7669.7013 -10428.618 -33021.41 -523.74524 0 Loop time of 1.88998 on 1 procs for 176 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.745130784 -523.7452367 -523.7452367 Force two-norm initial, final = 34.3411 29.4052 Force max component initial, final = 32.1696 25.9978 Final line search alpha, max atom move = 9.39082e-08 2.4414e-06 Iterations, force evaluations = 176 3440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3815 | 1.3815 | 1.3815 | 0.0 | 73.10 Neigh | 0.16758 | 0.16758 | 0.16758 | 0.0 | 8.87 Comm | 0.090445 | 0.090445 | 0.090445 | 0.0 | 4.79 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.001631 | 0.001631 | 0.001631 | 0.0 | 0.09 Other | | 0.2488 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 245 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693290 -523.85729 -523.85729 -12145.613 7819.7155 -10410.779 -33845.774 -523.85729 0 693300 -523.85729 -523.85729 -11575.426 7947.0782 -10085.883 -32587.474 -523.85729 0 693400 -523.8573 -523.8573 12484.011 2586.7324 14511.784 20353.516 -523.8573 0 693500 -523.85755 -523.85755 2162.0847 -714.36399 9483.5791 -2282.9609 -523.85755 0 693600 -523.85762 -523.85762 -16102.106 1495.7446 -7358.9906 -42443.071 -523.85762 0 693700 -523.85769 -523.85769 -1760.891 1475.099 4040.9093 -10798.681 -523.85769 0 693800 -523.85772 -523.85772 -11625.899 7761.5348 -10218.174 -32421.057 -523.85772 0 693816 -523.85773 -523.85773 -9072.7727 14125.62 -14648.641 -26695.297 -523.85773 0 Loop time of 4.49672 on 1 procs for 526 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.857287991 -523.857725656 -523.857726276 Force two-norm initial, final = 29.988 29.6885 Force max component initial, final = 26.6467 21.0191 Final line search alpha, max atom move = 6.07283e-08 1.27645e-06 Iterations, force evaluations = 526 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.555 | 3.555 | 3.555 | 0.0 | 79.06 Neigh | 0.32131 | 0.32131 | 0.32131 | 0.0 | 7.15 Comm | 0.15728 | 0.15728 | 0.15728 | 0.0 | 3.50 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.00 Modify | 0.0046594 | 0.0046594 | 0.0046594 | 0.0 | 0.10 Other | | 0.4583 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 703 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 : 693816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693816 -516.83597 -516.83597 -6056593.7 -4383584.7 -140084.85 -13646112 -516.83597 0 693900 -525.91049 -525.91049 -17267.561 -16049.059 10239.091 -45992.714 -525.91049 0 694000 -525.91071 -525.91071 4077.8818 -10790.899 21790.021 1234.5235 -525.91071 0 694100 -525.91076 -525.91076 -20213.603 -9561.4303 1241.5675 -52320.945 -525.91076 0 694200 -525.91084 -525.91084 2448.6432 7644.4901 1444.7935 -1743.3541 -525.91084 0 694300 -525.91088 -525.91088 -19950.465 -4113.9593 -4250.2105 -51487.227 -525.91088 0 694350 -525.91089 -525.91089 -19872.301 -3668.5122 -4655.1599 -51293.232 -525.91089 0 Loop time of 4.58918 on 1 procs for 534 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -516.835972318 -525.910886904 -525.910886904 Force two-norm initial, final = 13041.3 42.1865 Force max component initial, final = 10744.4 40.3884 Final line search alpha, max atom move = 6.04481e-08 2.44141e-06 Iterations, force evaluations = 534 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6118 | 3.6118 | 3.6118 | 0.0 | 78.70 Neigh | 0.31571 | 0.31571 | 0.31571 | 0.0 | 6.88 Comm | 0.17497 | 0.17497 | 0.17497 | 0.0 | 3.81 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.0048885 | 0.0048885 | 0.0048885 | 0.0 | 0.11 Other | | 0.4817 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 748 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 : 694350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694350 -524.12389 -524.12389 -6092.667 6980.9043 -4169.6836 -21089.222 -524.12389 0 694400 -524.12394 -524.12394 -7948.9861 13891.793 -12688.346 -25050.406 -524.12394 0 694500 -524.12401 -524.12401 -43514.585 4008.1986 -31011.328 -103540.63 -524.12401 0 694600 -524.12408 -524.12408 -24372.446 13655.565 -25574.122 -61198.781 -524.12408 0 694659 -524.12408 -524.12408 -4990.4609 15172.578 -11673.083 -18470.878 -524.12408 0 Loop time of 2.87829 on 1 procs for 309 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.123886853 -524.124083291 -524.124083291 Force two-norm initial, final = 20.3043 22.6406 Force max component initial, final = 16.6046 14.5433 Final line search alpha, max atom move = 1.67872e-07 2.44141e-06 Iterations, force evaluations = 309 5986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2284 | 2.2284 | 2.2284 | 0.0 | 77.42 Neigh | 0.23067 | 0.23067 | 0.23067 | 0.0 | 8.01 Comm | 0.11897 | 0.11897 | 0.11897 | 0.0 | 4.13 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.0030835 | 0.0030835 | 0.0030835 | 0.0 | 0.11 Other | | 0.2971 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 486 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 : 694659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694659 -524.26153 -524.26153 -5236.5151 15561.488 -11725.898 -19545.135 -524.26153 0 694700 -524.26154 -524.26154 -6434.0053 14501.934 -11606.478 -22197.472 -524.26154 0 694800 -524.26166 -524.26166 -4436.94 29682.927 -25467.646 -17526.101 -524.26166 0 694877 -524.26171 -524.26171 -15243.047 5147.729 -9181.9327 -41694.938 -524.26171 0 Loop time of 2.36496 on 1 procs for 218 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.261534747 -524.261713401 -524.261713401 Force two-norm initial, final = 23.362 35.8642 Force max component initial, final = 15.3891 32.8296 Final line search alpha, max atom move = 7.43661e-08 2.44141e-06 Iterations, force evaluations = 218 4262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8506 | 1.8506 | 1.8506 | 0.0 | 78.25 Neigh | 0.14705 | 0.14705 | 0.14705 | 0.0 | 6.22 Comm | 0.10003 | 0.10003 | 0.10003 | 0.0 | 4.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.0020027 | 0.0020027 | 0.0020027 | 0.0 | 0.08 Other | | 0.2653 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 294 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 : 694877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694877 -524.39262 -524.39262 -15677.069 5280.3712 -9271.1218 -43040.457 -524.39262 0 694900 -524.39266 -524.39266 -13497.212 7975.3412 -10283.577 -38183.4 -524.39266 0 695000 -524.39271 -524.39271 -8886.1852 14951.395 -13710.646 -27899.304 -524.39271 0 695100 -524.39292 -524.39292 -281.09319 4249.5436 3940.1294 -9032.9526 -524.39292 0 695200 -524.39295 -524.39295 -6838.9465 -1532.387 4574.0386 -23558.491 -524.39295 0 695300 -524.39298 -524.39298 4053.4973 6526.3839 5059.8165 574.2915 -524.39298 0 695395 -524.39336 -524.39336 -61174.55 16366.824 -57061.131 -142829.34 -524.39336 0 Loop time of 5.36731 on 1 procs for 518 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.392621919 -524.393357935 -524.393357935 Force two-norm initial, final = 36.8608 125.275 Force max component initial, final = 33.889 112.47 Final line search alpha, max atom move = 4.34114e-08 4.88248e-06 Iterations, force evaluations = 518 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2551 | 4.2551 | 4.2551 | 0.0 | 79.28 Neigh | 0.35656 | 0.35656 | 0.35656 | 0.0 | 6.64 Comm | 0.20101 | 0.20101 | 0.20101 | 0.0 | 3.74 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.0046823 | 0.0046823 | 0.0046823 | 0.0 | 0.09 Other | | 0.5499 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 730 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 : 695395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695395 -524.51376 -524.51376 -61765.443 16281.371 -57156.862 -144420.84 -524.51376 0 695400 -524.51376 -524.51376 -60974.102 16460.831 -56708.504 -142674.63 -524.51376 0 695500 -524.51383 -524.51383 -12284.729 8825.1445 -10184.666 -35494.665 -524.51383 0 695600 -524.51385 -524.51385 5026.2206 9607.0445 2805.6916 2665.9256 -524.51385 0 695700 -524.5139 -524.5139 224.63606 661.77177 8037.6515 -8025.5151 -524.5139 0 695800 -524.51405 -524.51405 -15211.229 2391.3287 -6088.4513 -41936.564 -524.51405 0 695878 -524.51413 -524.51413 -13387.433 7092.9409 -9449.4646 -37805.775 -524.51413 0 Loop time of 3.72649 on 1 procs for 483 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.513755442 -524.514128959 -524.514128959 Force two-norm initial, final = 126.422 32.3032 Force max component initial, final = 113.723 29.7713 Final line search alpha, max atom move = 8.20052e-08 2.4414e-06 Iterations, force evaluations = 483 9201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9261 | 2.9261 | 2.9261 | 0.0 | 78.52 Neigh | 0.26305 | 0.26305 | 0.26305 | 0.0 | 7.06 Comm | 0.11481 | 0.11481 | 0.11481 | 0.0 | 3.08 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.00 Modify | 0.0042386 | 0.0042386 | 0.0042386 | 0.0 | 0.11 Other | | 0.4182 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 677 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 : 695878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695878 -521.35007 -521.35007 14569206 4442386.5 25149383 14115847 -521.35007 0 695900 -522.24408 -522.24408 12114.789 -20770.787 60765.979 -3650.8252 -522.24408 0 695949 -522.24449 -522.24449 -13123.405 1664.4464 -8133.3317 -32901.331 -522.24449 0 Loop time of 0.433148 on 1 procs for 71 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.350065492 -522.244485353 -522.244485353 Force two-norm initial, final = 23328.7 27.4557 Force max component initial, final = 19804.6 25.9128 Final line search alpha, max atom move = 9.42161e-08 2.44141e-06 Iterations, force evaluations = 71 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34116 | 0.34116 | 0.34116 | 0.0 | 78.76 Neigh | 0.026515 | 0.026515 | 0.026515 | 0.0 | 6.12 Comm | 0.014832 | 0.014832 | 0.014832 | 0.0 | 3.42 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.12 Other | | 0.05009 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 78 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 : 695949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695949 -524.70362 -524.70362 -3934.9453 6761.9277 -1509.5154 -17057.248 -524.70362 0 696000 -524.70364 -524.70364 -28283.84 -246.32116 -13810.308 -70794.892 -524.70364 0 696100 -524.70371 -524.70371 1097.9264 11183.323 -2036.2531 -5853.291 -524.70371 0 696200 -524.70373 -524.70373 677.92279 15796.442 -7066.0179 -6696.6555 -524.70373 0 696268 -524.70374 -524.70374 -16618.22 -676.73544 -4135.3557 -45042.569 -524.70374 0 Loop time of 2.11965 on 1 procs for 319 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.703619796 -524.703740366 -524.703740366 Force two-norm initial, final = 15.2572 37.3833 Force max component initial, final = 13.434 35.4756 Final line search alpha, max atom move = 6.88194e-08 2.44141e-06 Iterations, force evaluations = 319 6059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6541 | 1.6541 | 1.6541 | 0.0 | 78.03 Neigh | 0.17545 | 0.17545 | 0.17545 | 0.0 | 8.28 Comm | 0.080263 | 0.080263 | 0.080263 | 0.0 | 3.79 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.0025306 | 0.0025306 | 0.0025306 | 0.0 | 0.12 Other | | 0.2073 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 462 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 : 696268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696268 -524.8383 -524.8383 144778.93 211228.48 170141.55 52966.777 -524.8383 0 696300 -524.84259 -524.84259 -74419.746 -12083.671 -99841.341 -111334.23 -524.84259 0 696400 -524.84282 -524.84282 37.62066 -1502.913 923.54133 692.23362 -524.84282 0 696500 -526.72075 -526.72075 -166471.85 -58923.483 -99882.753 -340609.31 -526.72075 0 696600 -526.72118 -526.72118 -65580.449 -33492.207 -28889.308 -134359.83 -526.72118 0 696700 -528.73676 -528.73676 -663638.1 195539.2 -531670.93 -1654782.6 -528.73676 0 696800 -528.80689 -528.80689 -1551.4666 -3013.3331 -678.78646 -962.28028 -528.80689 0 696811 -528.80692 -528.80692 -17722.061 -27944.963 -9545.5315 -15675.688 -528.80692 0 Loop time of 3.64006 on 1 procs for 543 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.838304133 -528.806922686 -528.806923129 Force two-norm initial, final = 223.575 29.0677 Force max component initial, final = 166.363 21.9719 Final line search alpha, max atom move = 1.64974e-07 3.62479e-06 Iterations, force evaluations = 543 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8091 | 2.8091 | 2.8091 | 0.0 | 77.17 Neigh | 0.3223 | 0.3223 | 0.3223 | 0.0 | 8.85 Comm | 0.12671 | 0.12671 | 0.12671 | 0.0 | 3.48 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.0043967 | 0.0043967 | 0.0043967 | 0.0 | 0.12 Other | | 0.3774 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 780 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 : 696811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696811 -527.79112 -527.79112 2683.3132 -1061.1772 12630.993 -3519.876 -527.79112 0 696900 -527.79158 -527.79158 184712.73 57485.548 96626.337 400026.31 -527.79158 0 697000 -527.79173 -527.79173 9759.5639 8430.4506 7844.5959 13003.645 -527.79173 0 697100 -527.79265 -527.79265 22101.723 13649.638 11722.693 40932.837 -527.79265 0 697200 -527.79278 -527.79278 23109.977 13319.66 12801.9 43208.372 -527.79278 0 697300 -527.79492 -527.79492 1039.5308 2198.1959 4853.1046 -3932.7081 -527.79492 0 697368 -527.79499 -527.79499 1090.0039 1981.7373 5053.2699 -3764.9954 -527.79499 0 Loop time of 3.26243 on 1 procs for 557 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.791123139 -527.79498825 -527.794988261 Force two-norm initial, final = 14.5357 5.45247 Force max component initial, final = 9.95023 3.98195 Final line search alpha, max atom move = 4.7144e-07 1.87725e-06 Iterations, force evaluations = 557 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7029 | 2.7029 | 2.7029 | 0.0 | 82.85 Neigh | 0.099394 | 0.099394 | 0.099394 | 0.0 | 3.05 Comm | 0.11249 | 0.11249 | 0.11249 | 0.0 | 3.45 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.00 Modify | 0.0045588 | 0.0045588 | 0.0045588 | 0.0 | 0.14 Other | | 0.343 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 290 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 : 697368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697368 -527.79635 -527.79635 968.48253 1740.4091 5221.1551 -4056.1165 -527.79635 0 697400 -527.79637 -527.79637 26382.439 1130.9944 25811.214 52205.109 -527.79637 0 697500 -527.79766 -527.79766 -565.15833 -425.36021 4937.716 -6207.8308 -527.79766 0 697600 -527.79782 -527.79782 3552.2611 5451.2035 2120.377 3085.2028 -527.79782 0 697700 -527.7979 -527.7979 -182.60351 3182.6804 1371.9463 -5102.4373 -527.7979 0 697800 -527.79807 -527.79807 -31867.924 -34299.277 13741.773 -75046.27 -527.79807 0 697900 -527.79906 -527.79906 13005.1 6686.641 6885.4518 25443.206 -527.79906 0 697914 -527.79906 -527.79906 8939.2877 5558.3611 4791.9137 16467.588 -527.79906 0 Loop time of 3.56552 on 1 procs for 546 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.796352407 -527.799060522 -527.799060544 Force two-norm initial, final = 5.63626 14.5547 Force max component initial, final = 4.11609 12.9944 Final line search alpha, max atom move = 3.00157e-07 3.90034e-06 Iterations, force evaluations = 546 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9483 | 2.9483 | 2.9483 | 0.0 | 82.69 Neigh | 0.11879 | 0.11879 | 0.11879 | 0.0 | 3.33 Comm | 0.11392 | 0.11392 | 0.11392 | 0.0 | 3.20 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.0049703 | 0.0049703 | 0.0049703 | 0.0 | 0.14 Other | | 0.3794 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 337 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 : 697914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697914 -527.77566 -527.77566 8875.2635 5231.3293 4912.6272 16481.834 -527.77566 0 698000 -527.77568 -527.77568 399.63383 1502.3755 1926.7226 -2230.1967 -527.77568 0 698100 -527.77571 -527.77571 2964.9849 26.371935 5406.4451 3462.1377 -527.77571 0 698200 -527.77626 -527.77626 -14785.942 -52200.014 42990.652 -35148.464 -527.77626 0 698300 -527.77635 -527.77635 2309.0727 1473.7416 2486.0295 2967.4469 -527.77635 0 698400 -527.77637 -527.77637 -12054.979 -4095.0063 -3375.2172 -28694.713 -527.77637 0 698426 -529.35372 -529.35372 -1692517.1 -1186260.5 -80428.972 -3810861.9 -529.35372 0 Loop time of 3.84079 on 1 procs for 512 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.775662843 -529.019800589 -529.353722108 Force two-norm initial, final = 14.5115 5506.33 Force max component initial, final = 13.0034 3064.8 Final line search alpha, max atom move = 1.13334e-09 3.47344e-06 Iterations, force evaluations = 512 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1077 | 3.1077 | 3.1077 | 0.0 | 80.91 Neigh | 0.16691 | 0.16691 | 0.16691 | 0.0 | 4.35 Comm | 0.14631 | 0.14631 | 0.14631 | 0.0 | 3.81 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.0050273 | 0.0050273 | 0.0050273 | 0.0 | 0.13 Other | | 0.4148 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 393 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 : 698426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698426 -529.31136 -529.31136 -1692479.6 -1186570.4 -80319.945 -3810548.4 -529.31136 0 698499 -529.51524 -529.51524 -4885.0661 -5190.3704 -2630.229 -6834.5989 -529.51524 0 Loop time of 0.670304 on 1 procs for 73 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.311361626 -529.515238 -529.515238 Force two-norm initial, final = 5505.78 8.04631 Force max component initial, final = 3064.8 5.4003 Final line search alpha, max atom move = 4.52087e-07 2.44141e-06 Iterations, force evaluations = 73 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51004 | 0.51004 | 0.51004 | 0.0 | 76.09 Neigh | 0.049169 | 0.049169 | 0.049169 | 0.0 | 7.34 Comm | 0.035406 | 0.035406 | 0.035406 | 0.0 | 5.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.11 Other | | 0.07495 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 87 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698499 -529.46081 -529.46081 -4695.6125 -5366.2549 -2484.4171 -6236.1656 -529.46081 0 698500 -529.46081 -529.46081 -1002.8635 -3901.0707 -1034.2567 1926.737 -529.46081 0 698600 -529.46101 -529.46101 -8133.4783 -546.41305 -9564.8556 -14289.166 -529.46101 0 698700 -529.46105 -529.46105 2995.1213 -429.35672 -881.58056 10296.301 -529.46105 0 698800 -529.4611 -529.4611 -672.64883 -4230.2416 88.795573 2123.4996 -529.4611 0 698900 -529.46149 -529.46149 2335.1824 -1160.5165 -149.10544 8315.1693 -529.46149 0 699000 -529.46154 -529.46154 -6049.8631 -5926.6685 -1861.5578 -10361.363 -529.46154 0 699048 -529.4616 -529.4616 -51115.559 -17383.737 -26329.373 -109633.57 -529.4616 0 Loop time of 4.56177 on 1 procs for 549 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.460810026 -529.461600395 -529.461601401 Force two-norm initial, final = 7.76254 96.1222 Force max component initial, final = 4.92743 86.5941 Final line search alpha, max atom move = 5.68406e-08 4.92206e-06 Iterations, force evaluations = 549 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6407 | 3.6407 | 3.6407 | 0.0 | 79.81 Neigh | 0.25318 | 0.25318 | 0.25318 | 0.0 | 5.55 Comm | 0.14873 | 0.14873 | 0.14873 | 0.0 | 3.26 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.0052476 | 0.0052476 | 0.0052476 | 0.0 | 0.12 Other | | 0.5138 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 381 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 : 699048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699048 -529.13277 -529.13277 -510306.12 -108669.29 -282981.33 -1139267.7 -529.13277 0 699100 -529.47729 -529.47729 -51195.04 -34825.556 -10358.771 -108400.79 -529.47729 0 699200 -529.4791 -529.4791 -64846.986 -16746.7 -37356.37 -140437.89 -529.4791 0 699300 -530.35337 -530.35337 3137985.9 448131.52 2053889.5 6911936.5 -530.35337 0 699400 -530.4041 -530.4041 737312.98 239551.08 345821 1626566.9 -530.4041 0 699500 -530.41019 -530.41019 -109603.31 -64306.955 -16599.06 -247903.9 -530.41019 0 699559 -530.41019 -530.41019 -109571.95 -64295.01 -16586.357 -247834.47 -530.41019 0 Loop time of 3.17298 on 1 procs for 511 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.132768667 -530.41019363 -530.41019363 Force two-norm initial, final = 974.945 235.562 Force max component initial, final = 899.902 195.627 Final line search alpha, max atom move = 9.98393e-08 1.95312e-05 Iterations, force evaluations = 511 8730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5084 | 2.5084 | 2.5084 | 0.0 | 79.05 Neigh | 0.2388 | 0.2388 | 0.2388 | 0.0 | 7.53 Comm | 0.10794 | 0.10794 | 0.10794 | 0.0 | 3.40 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.021311 | 0.021311 | 0.021311 | 0.0 | 0.67 Other | | 0.2964 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 647 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 : 699559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699559 -524.87961 -524.87961 -13311088 -2328243.6 -7376289.9 -30228731 -524.87961 0 699600 -526.95709 -526.95709 322506.19 39270.487 208215.52 720032.57 -526.95709 0 699700 -526.9677 -526.9677 -84078.781 25481.034 -90329.612 -187387.77 -526.9677 0 699800 -526.96913 -526.96913 -36302.091 -32103.773 3210.4753 -80012.976 -526.96913 0 699900 -526.97034 -526.97034 -59718.634 -1775.0866 -46009.919 -131370.9 -526.97034 0 700000 -526.97393 -526.97393 7449.9046 -19718.591 22656.678 19411.627 -526.97393 0 700100 -528.0865 -528.0865 -86539.734 -52806.086 -17733.098 -189080.02 -528.0865 0 700122 -528.08735 -528.08735 -346507.49 -120443.6 -149612.14 -769466.75 -528.08735 0 Loop time of 3.37634 on 1 procs for 563 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.879609327 -528.087323182 -528.087349264 Force two-norm initial, final = 25331.2 635.121 Force max component initial, final = 23865.6 607.302 Final line search alpha, max atom move = 2.79333e-08 1.6964e-05 Iterations, force evaluations = 563 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7253 | 2.7253 | 2.7253 | 0.0 | 80.72 Neigh | 0.18053 | 0.18053 | 0.18053 | 0.0 | 5.35 Comm | 0.12034 | 0.12034 | 0.12034 | 0.0 | 3.56 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.00 Modify | 0.0044856 | 0.0044856 | 0.0044856 | 0.0 | 0.13 Other | | 0.3456 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 506 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700122 -529.28751 -529.28751 -313872.15 -114817.03 -131462.5 -695336.93 -529.28751 0 700200 -529.28887 -529.28887 11046.451 -1441.8901 10853.729 23727.514 -529.28887 0 700300 -529.28941 -529.28941 -6901.1941 -2813.8236 -2277.9606 -15611.798 -529.28941 0 700400 -529.2898 -529.2898 3088.4336 1380.6371 1024.8278 6859.8358 -529.2898 0 700496 -529.28982 -529.28982 3577.09 -567.53653 3314.5463 7984.2601 -529.28982 0 Loop time of 3.4931 on 1 procs for 374 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -529.287506646 -529.289818837 -529.289818837 Force two-norm initial, final = 574.307 7.50581 Force max component initial, final = 548.926 6.30309 Final line search alpha, max atom move = 1.40019e-07 8.82554e-07 Iterations, force evaluations = 374 7197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8087 | 2.8087 | 2.8087 | 0.0 | 80.41 Neigh | 0.2594 | 0.2594 | 0.2594 | 0.0 | 7.43 Comm | 0.12432 | 0.12432 | 0.12432 | 0.0 | 3.56 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.0034602 | 0.0034602 | 0.0034602 | 0.0 | 0.10 Other | | 0.2972 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 467 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 : 700496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700496 -529.24481 -529.24481 4007.4604 -413.69738 3480.5487 8955.5298 -529.24481 0 700500 -529.24481 -529.24481 701.96846 -1414.2521 1871.7748 1648.3827 -529.24481 0 700600 -529.24482 -529.24482 -5405.937 -2136.0329 -2266.7324 -11815.046 -529.24482 0 700700 -529.24482 -529.24482 787.65902 -1170.4491 1584.5122 1948.914 -529.24482 0 700800 -529.24482 -529.24482 74.257814 -673.17171 544.61072 351.33444 -529.24482 0 700900 -529.24483 -529.24483 -36.64162 -497.9469 295.40393 92.618111 -529.24483 0 700981 -529.24483 -529.24483 -5370.2128 -2770.2068 -1634.9743 -11705.457 -529.24483 0 Loop time of 3.75824 on 1 procs for 485 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.24481243 -529.244825939 -529.244825976 Force two-norm initial, final = 8.18995 9.83808 Force max component initial, final = 7.06976 9.24062 Final line search alpha, max atom move = 1.65586e-07 1.53012e-06 Iterations, force evaluations = 485 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9762 | 2.9762 | 2.9762 | 0.0 | 79.19 Neigh | 0.20172 | 0.20172 | 0.20172 | 0.0 | 5.37 Comm | 0.12919 | 0.12919 | 0.12919 | 0.0 | 3.44 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.0048604 | 0.0048604 | 0.0048604 | 0.0 | 0.13 Other | | 0.4462 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 533 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 : 700981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700981 -529.31752 -529.31752 -5735.6661 -2752.3745 -1757.7586 -12696.865 -529.31752 0 701000 -529.31752 -529.31752 1756.034 825.94071 565.86075 3876.3004 -529.31752 0 701100 -529.31752 -529.31752 247.57152 -886.36596 1090.2009 538.87966 -529.31752 0 701200 -529.31752 -529.31752 -637.89216 -196.52199 -303.28881 -1413.8657 -529.31752 0 701300 -529.31752 -529.31752 -925.51783 -244.80385 -484.59206 -2047.1576 -529.31752 0 701400 -529.31753 -529.31753 292.5828 -120.50393 349.66918 648.58316 -529.31753 0 701452 -529.31753 -529.31753 1448.9713 -368.17163 1511.4959 3203.5897 -529.31753 0 Loop time of 3.8903 on 1 procs for 471 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.317519247 -529.31752618 -529.317526188 Force two-norm initial, final = 10.593 2.98643 Force max component initial, final = 10.0233 2.529 Final line search alpha, max atom move = 4.80923e-07 1.21626e-06 Iterations, force evaluations = 471 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0202 | 3.0202 | 3.0202 | 0.0 | 77.64 Neigh | 0.30514 | 0.30514 | 0.30514 | 0.0 | 7.84 Comm | 0.14142 | 0.14142 | 0.14142 | 0.0 | 3.64 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.0051277 | 0.0051277 | 0.0051277 | 0.0 | 0.13 Other | | 0.4183 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 785 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701452 -529.28901 -529.28901 1791.8408 -326.10537 1662.8431 4038.7848 -529.28901 0 701473 -529.28901 -529.28901 -301.40468 -228.88626 -88.480331 -586.84745 -529.28901 0 Loop time of 0.165662 on 1 procs for 21 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 = -529.289014495 -529.289014519 -529.289014519 Force two-norm initial, final = 3.58598 0.746444 Force max component initial, final = 3.18833 0.463273 Final line search alpha, max atom move = 1.31746e-06 6.10347e-07 Iterations, force evaluations = 21 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13245 | 0.13245 | 0.13245 | 0.0 | 79.95 Neigh | 0.0099847 | 0.0099847 | 0.0099847 | 0.0 | 6.03 Comm | 0.0058918 | 0.0058918 | 0.0058918 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.13 Other | | 0.01712 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 26 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701473 -529.27009 -529.27009 -75.885753 -319.06066 17.118866 74.284534 -529.27009 0 701500 -529.2701 -529.2701 609.71575 -865.1011 1123.5074 1570.741 -529.2701 0 701600 -529.2701 -529.2701 -3590.4491 -1362.278 -1694.8703 -7714.199 -529.2701 0 701700 -529.2701 -529.2701 -1641.4235 -495.15618 -1025.573 -3403.5414 -529.2701 0 701800 -529.2701 -529.2701 640.99113 -1669.6024 1958.8408 1633.735 -529.2701 0 701900 -529.2701 -529.2701 -2264.1817 -809.97967 -1198.9373 -4783.6282 -529.2701 0 701947 -529.2701 -529.2701 -329.30794 -227.93629 -252.3523 -507.63525 -529.2701 0 Loop time of 3.94954 on 1 procs for 474 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.270091713 -529.270097975 -529.270097977 Force two-norm initial, final = 0.565079 0.706505 Force max component initial, final = 0.251875 0.400739 Final line search alpha, max atom move = 3.05149e-07 1.22285e-07 Iterations, force evaluations = 474 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1571 | 3.1571 | 3.1571 | 0.0 | 79.94 Neigh | 0.2443 | 0.2443 | 0.2443 | 0.0 | 6.19 Comm | 0.1501 | 0.1501 | 0.1501 | 0.0 | 3.80 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.0049751 | 0.0049751 | 0.0049751 | 0.0 | 0.13 Other | | 0.3929 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 609 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701947 -529.26142 -529.26142 -145.87274 -229.83624 -193.51534 -14.266628 -529.26142 0 702000 -529.26143 -529.26143 1030.7947 -695.11341 1201.8971 2585.6002 -529.26143 0 702100 -529.26143 -529.26143 -3768.0477 -1122.7604 -2148.2539 -8033.1289 -529.26143 0 702132 -529.26143 -529.26143 -947.20832 -366.16726 -680.94123 -1794.5165 -529.26143 0 Loop time of 1.39401 on 1 procs for 185 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 = -529.261424887 -529.261427345 -529.261427345 Force two-norm initial, final = 0.547284 1.66775 Force max component initial, final = 0.181438 1.41663 Final line search alpha, max atom move = 8.61682e-07 1.22069e-06 Iterations, force evaluations = 185 3822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1199 | 1.1199 | 1.1199 | 0.0 | 80.34 Neigh | 0.076302 | 0.076302 | 0.076302 | 0.0 | 5.47 Comm | 0.049018 | 0.049018 | 0.049018 | 0.0 | 3.52 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.001929 | 0.001929 | 0.001929 | 0.0 | 0.14 Other | | 0.1468 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 196 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 : 702132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702132 -529.26379 -529.26379 -818.62489 -282.635 -674.66901 -1498.5706 -529.26379 0 702200 -529.26379 -529.26379 -1226.0121 -835.91675 -442.24248 -2399.8771 -529.26379 0 702300 -529.26379 -529.26379 10514.044 3465.4746 4521.9031 23554.753 -529.26379 0 702400 -529.26379 -529.26379 -230.77798 -1240.5232 763.82641 -215.63712 -529.26379 0 702500 -529.26379 -529.26379 7078.8906 1940.9416 3360.2932 15935.437 -529.26379 0 702600 -529.2638 -529.2638 -335.41755 -271.74157 -268.69514 -465.81593 -529.2638 0 702612 -529.2638 -529.2638 -338.22002 -270.29321 -271.93623 -472.43064 -529.2638 0 Loop time of 4.02203 on 1 procs for 480 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.263785144 -529.263797112 -529.263797113 Force two-norm initial, final = 1.45954 0.713561 Force max component initial, final = 1.18301 0.372943 Final line search alpha, max atom move = 3.08734e-07 1.1514e-07 Iterations, force evaluations = 480 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2184 | 3.2184 | 3.2184 | 0.0 | 80.02 Neigh | 0.24111 | 0.24111 | 0.24111 | 0.0 | 5.99 Comm | 0.13625 | 0.13625 | 0.13625 | 0.0 | 3.39 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.0048625 | 0.0048625 | 0.0048625 | 0.0 | 0.12 Other | | 0.4213 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 568 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702612 -529.27662 -529.27662 -252.83015 -93.306911 -314.19622 -350.98732 -529.27662 0 702700 -529.27663 -529.27663 150.10888 -30.771624 -49.141643 530.23992 -529.27663 0 702800 -529.27663 -529.27663 1305.8974 637.00073 200.64584 3080.0455 -529.27663 0 702900 -529.27663 -529.27663 -1174.0847 -487.65365 -633.30953 -2401.291 -529.27663 0 702912 -529.27663 -529.27663 -11640.34 -4872.8298 -4482.1947 -25565.995 -529.27663 0 Loop time of 2.37571 on 1 procs for 300 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -529.276621779 -529.276629003 -529.276629003 Force two-norm initial, final = 0.657338 21.2358 Force max component initial, final = 0.277075 20.1821 Final line search alpha, max atom move = 3.08131e-09 6.21872e-08 Iterations, force evaluations = 300 6283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8682 | 1.8682 | 1.8682 | 0.0 | 78.64 Neigh | 0.16101 | 0.16101 | 0.16101 | 0.0 | 6.78 Comm | 0.083842 | 0.083842 | 0.083842 | 0.0 | 3.53 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.0031159 | 0.0031159 | 0.0031159 | 0.0 | 0.13 Other | | 0.2595 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 406 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702912 -529.29978 -529.29978 -11675.938 -4828.9969 -4571.8513 -25626.967 -529.29978 0 703000 -529.29978 -529.29978 -7336.0506 -2849.2542 -3195.295 -15963.603 -529.29978 0 703100 -529.29978 -529.29978 -880.96307 -515.19553 -381.21451 -1746.4792 -529.29978 0 703120 -529.29978 -529.29978 -2875.6875 -1225.9571 -1252.4544 -6148.6509 -529.29978 0 Loop time of 1.87651 on 1 procs for 208 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -529.299776413 -529.299777129 -529.299777129 Force two-norm initial, final = 21.2882 5.20965 Force max component initial, final = 20.2303 4.85383 Final line search alpha, max atom move = 5.76694e-08 2.79917e-07 Iterations, force evaluations = 208 4425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4909 | 1.4909 | 1.4909 | 0.0 | 79.45 Neigh | 0.1492 | 0.1492 | 0.1492 | 0.0 | 7.95 Comm | 0.061666 | 0.061666 | 0.061666 | 0.0 | 3.29 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.0020463 | 0.0020463 | 0.0020463 | 0.0 | 0.11 Other | | 0.1726 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 382 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 : 703120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703120 -529.33502 -529.33502 -2258.8121 -987.84714 -1130.4983 -4658.0908 -529.33502 0 703200 -529.33502 -529.33502 1439.368 -680.49122 1514.2814 3484.3138 -529.33502 0 703300 -529.33502 -529.33502 -1231.9297 -645.36201 -655.59407 -2394.8331 -529.33502 0 703366 -529.33502 -529.33502 -1231.6581 -645.12312 -655.37063 -2394.4804 -529.33502 0 Loop time of 2.06224 on 1 procs for 246 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 = -529.335016522 -529.335019002 -529.335019002 Force two-norm initial, final = 4.09855 2.27026 Force max component initial, final = 3.67716 1.89023 Final line search alpha, max atom move = 6.45794e-07 1.2207e-06 Iterations, force evaluations = 246 5208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6052 | 1.6052 | 1.6052 | 0.0 | 77.84 Neigh | 0.1649 | 0.1649 | 0.1649 | 0.0 | 8.00 Comm | 0.076351 | 0.076351 | 0.076351 | 0.0 | 3.70 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.0025868 | 0.0025868 | 0.0025868 | 0.0 | 0.13 Other | | 0.2132 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 410 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 : 703366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703366 -529.38011 -529.38011 -2143.7749 -959.33848 -1048.6578 -4423.3283 -529.38011 0 703400 -529.38011 -529.38011 -507.55245 -109.2155 -592.65626 -820.78558 -529.38011 0 703500 -529.38011 -529.38011 -1221.4865 -633.78842 -645.91612 -2384.7551 -529.38011 0 703600 -529.38011 -529.38011 -1221.9658 -634.66018 -645.25012 -2385.987 -529.38011 0 703700 -529.38011 -529.38011 272.30048 -53.054481 -48.661335 918.61725 -529.38011 0 703800 -529.38011 -529.38011 -4699.8424 -1987.9822 -2033.2247 -10078.32 -529.38011 0 703833 -529.38011 -529.38011 -1222.0156 -634.46315 -644.98009 -2386.6036 -529.38011 0 Loop time of 3.98472 on 1 procs for 467 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 = -529.380109813 -529.380112095 -529.380112095 Force two-norm initial, final = 3.81096 2.18552 Force max component initial, final = 3.49183 1.88401 Final line search alpha, max atom move = 6.47924e-07 1.2207e-06 Iterations, force evaluations = 467 9938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0596 | 3.0596 | 3.0596 | 0.0 | 76.78 Neigh | 0.35482 | 0.35482 | 0.35482 | 0.0 | 8.90 Comm | 0.14793 | 0.14793 | 0.14793 | 0.0 | 3.71 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.00 Modify | 0.0050426 | 0.0050426 | 0.0050426 | 0.0 | 0.13 Other | | 0.4172 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 860 Dangerous builds = 340 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703833 -529.43117 -529.43117 -1457.3515 -703.20688 -823.96517 -2844.8826 -529.43117 0 703900 -529.43117 -529.43117 -2399.6045 -1471.7703 -761.73581 -4965.3074 -529.43117 0 704000 -529.43118 -529.43118 -1557.7651 -189.64777 -1398.6242 -3085.0233 -529.43118 0 704100 -529.43118 -529.43118 2589.1245 -270.15991 1960.4063 6077.127 -529.43118 0 704200 -529.43118 -529.43118 402.73634 257.88529 -315.94863 1266.2724 -529.43118 0 704300 -529.43119 -529.43119 4725.2756 1085.2477 2285.4998 10805.079 -529.43119 0 704309 -529.43119 -529.43119 505.96077 67.277706 -25.31624 1475.9208 -529.43119 0 Loop time of 3.86527 on 1 procs for 476 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.431170171 -529.431187267 -529.43118728 Force two-norm initial, final = 2.58798 1.44275 Force max component initial, final = 2.24578 1.1651 Final line search alpha, max atom move = 3.22977e-07 3.763e-07 Iterations, force evaluations = 476 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1011 | 3.1011 | 3.1011 | 0.0 | 80.23 Neigh | 0.20897 | 0.20897 | 0.20897 | 0.0 | 5.41 Comm | 0.14446 | 0.14446 | 0.14446 | 0.0 | 3.74 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.0050204 | 0.0050204 | 0.0050204 | 0.0 | 0.13 Other | | 0.4056 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 530 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 : 704309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704309 -527.30891 -527.30891 13666719 8849067.3 1395582.7 30755506 -527.30891 0 704400 -531.23383 -531.23383 55946.428 15850.319 26585.2 125403.76 -531.23383 0 704500 -531.23428 -531.23428 23392.29 4266.1016 14285.905 51624.864 -531.23428 0 704600 -531.2346 -531.2346 -135037.6 -35682.639 -71622.687 -297807.47 -531.2346 0 704700 -531.23466 -531.23466 -11278.216 -5745.0418 -3590.0181 -24499.588 -531.23466 0 704800 -531.23467 -531.23467 -11218.377 -5255.0781 -3959.1678 -24440.884 -531.23467 0 704822 -531.23467 -531.23467 -11229.427 -5195.0469 -4017.848 -24475.388 -531.23467 0 Loop time of 4.12952 on 1 procs for 513 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.308906514 -531.234668515 -531.234668529 Force two-norm initial, final = 26889.5 20.9353 Force max component initial, final = 24278.6 19.3207 Final line search alpha, max atom move = 3.35276e-07 6.47779e-06 Iterations, force evaluations = 513 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2027 | 3.2027 | 3.2027 | 0.0 | 77.56 Neigh | 0.38436 | 0.38436 | 0.38436 | 0.0 | 9.31 Comm | 0.14992 | 0.14992 | 0.14992 | 0.0 | 3.63 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.0048068 | 0.0048068 | 0.0048068 | 0.0 | 0.12 Other | | 0.3876 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 887 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 : 704822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704822 -529.52934 -529.52934 -5613.7224 -1180.2075 -3302.6674 -12358.292 -529.52934 0 704900 -529.52936 -529.52936 -776.71649 -804.97059 120.53602 -1645.7149 -529.52936 0 705000 -529.52937 -529.52937 -724.6606 -858.31507 190.98668 -1506.6534 -529.52937 0 705068 -529.52938 -529.52938 -1094.0621 -573.15727 -408.25969 -2300.7692 -529.52938 0 Loop time of 1.78038 on 1 procs for 246 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 = -529.529341973 -529.529377411 -529.529377411 Force two-norm initial, final = 10.5836 2.26318 Force max component initial, final = 9.75592 1.81628 Final line search alpha, max atom move = 6.72089e-07 1.2207e-06 Iterations, force evaluations = 246 5076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4338 | 1.4338 | 1.4338 | 0.0 | 80.53 Neigh | 0.10008 | 0.10008 | 0.10008 | 0.0 | 5.62 Comm | 0.062711 | 0.062711 | 0.062711 | 0.0 | 3.52 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.0022786 | 0.0022786 | 0.0022786 | 0.0 | 0.13 Other | | 0.1815 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 265 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 : 705068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705068 -529.56154 -529.56154 12576.392 8418.8253 933.30081 28377.05 -529.56154 0 705100 -529.56158 -529.56158 19502.741 -10320.756 25371.725 43457.254 -529.56158 0 705200 -529.56317 -529.56317 -151463.26 -123371.98 3229.052 -334246.85 -529.56317 0 705300 -529.56439 -529.56439 65102.697 8214.9672 42229.87 144863.25 -529.56439 0 705400 -529.56747 -529.56747 -22405.651 -4204.0875 -13405.191 -49607.674 -529.56747 0 705500 -529.56753 -529.56753 -3859.9278 -1508.3525 -1480.8804 -8590.5506 -529.56753 0 705593 -529.56755 -529.56755 -2534.2512 718.58563 -2704.7531 -5616.5862 -529.56755 0 Loop time of 3.52249 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 = max force evaluations Energy initial, next-to-last, final = -529.561544551 -529.567546873 -529.567546873 Force two-norm initial, final = 24.5487 6.07601 Force max component initial, final = 22.4014 4.43378 Final line search alpha, max atom move = 5.50584e-07 2.44117e-06 Iterations, force evaluations = 525 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8444 | 2.8444 | 2.8444 | 0.0 | 80.75 Neigh | 0.19427 | 0.19427 | 0.19427 | 0.0 | 5.52 Comm | 0.12542 | 0.12542 | 0.12542 | 0.0 | 3.56 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.00 Modify | 0.0044904 | 0.0044904 | 0.0044904 | 0.0 | 0.13 Other | | 0.3539 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 521 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 : 705593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705593 -529.57521 -529.57521 -4593.7552 -309.68304 -2965.9385 -10505.644 -529.57521 0 705600 -529.57521 -529.57521 -452.29289 361.89191 -343.93002 -1374.8406 -529.57521 0 705700 -529.57521 -529.57521 -4052.393 -1584.6793 -1228.7458 -9343.7538 -529.57521 0 705800 -529.57522 -529.57522 -638.61157 5.5188447 -145.94301 -1775.4105 -529.57522 0 705900 -529.57539 -529.57539 -28750.99 -10849.892 -11550.921 -63852.157 -529.57539 0 706000 -529.57541 -529.57541 5142.3029 2793.4421 1327.6304 11305.836 -529.57541 0 706095 -529.57542 -529.57542 -23651.903 -18450.369 125.82845 -52631.168 -529.57542 0 Loop time of 3.61582 on 1 procs for 502 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.57520802 -529.575417205 -529.575417204 Force two-norm initial, final = 9.24228 45.3698 Force max component initial, final = 8.29358 41.5515 Final line search alpha, max atom move = 1.95071e-08 8.10547e-07 Iterations, force evaluations = 502 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.82 | 2.82 | 2.82 | 0.0 | 77.99 Neigh | 0.29547 | 0.29547 | 0.29547 | 0.0 | 8.17 Comm | 0.14213 | 0.14213 | 0.14213 | 0.0 | 3.93 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.00 Modify | 0.0044093 | 0.0044093 | 0.0044093 | 0.0 | 0.12 Other | | 0.3537 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 817 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 : 706095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706095 -529.56524 -529.56524 -23590.872 -18230.941 29.766024 -52571.441 -529.56524 0 706100 -529.56524 -529.56524 2198.8734 -4037.987 6075.2264 4559.3807 -529.56524 0 706200 -529.70547 -529.70547 4815.8883 2078.5511 1178.4758 11190.638 -529.70547 0 706300 -529.70547 -529.70547 -3539.2072 -1772.6038 -1658.8576 -7186.1603 -529.70547 0 706400 -529.70548 -529.70548 13598.495 4875.1663 5180.4669 30739.853 -529.70548 0 706500 -529.70551 -529.70551 -24684.231 -7942.6117 -12298.462 -53811.62 -529.70551 0 706600 -531.6264 -531.6264 12595.717 8256.2946 1829.6408 27701.215 -531.6264 0 706607 -531.6264 -531.6264 1872.7571 42.306785 1666.0139 3909.9507 -531.6264 0 Loop time of 3.46394 on 1 procs for 512 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.56523768 -531.626402265 -531.626402336 Force two-norm initial, final = 45.2696 4.46113 Force max component initial, final = 41.5037 3.08574 Final line search alpha, max atom move = 1.68232e-06 5.19121e-06 Iterations, force evaluations = 512 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7537 | 2.7537 | 2.7537 | 0.0 | 79.50 Neigh | 0.23847 | 0.23847 | 0.23847 | 0.0 | 6.88 Comm | 0.12336 | 0.12336 | 0.12336 | 0.0 | 3.56 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.00 Modify | 0.0045645 | 0.0045645 | 0.0045645 | 0.0 | 0.13 Other | | 0.3438 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 658 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 : 706607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706607 -523.64901 -523.64901 -34481228 -14472287 -11243873 -77727525 -523.64901 0 706700 -534.55943 -534.55943 -228675.96 -7308.1183 -172150.22 -506569.55 -534.55943 0 706800 -534.55985 -534.55985 4653.114 2147.3787 896.2675 10915.696 -534.55985 0 706898 -534.55985 -534.55985 -3930.1896 -157.93426 -3423.9513 -8208.6833 -534.55985 0 Loop time of 1.90579 on 1 procs for 291 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.64900864 -534.559849323 -534.559849323 Force two-norm initial, final = 66109.2 7.18578 Force max component initial, final = 61359.6 6.48019 Final line search alpha, max atom move = 1.88374e-07 1.2207e-06 Iterations, force evaluations = 291 5073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4503 | 1.4503 | 1.4503 | 0.0 | 76.10 Neigh | 0.13407 | 0.13407 | 0.13407 | 0.0 | 7.03 Comm | 0.064875 | 0.064875 | 0.064875 | 0.0 | 3.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.0022428 | 0.0022428 | 0.0022428 | 0.0 | 0.12 Other | | 0.2543 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 365 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 : 706898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706898 -531.52676 -531.52676 20334.738 9461.5953 4680.7731 46861.846 -531.52676 0 706900 -531.52676 -531.52676 -10835.436 -3615.7166 -6715.1961 -22175.396 -531.52676 0 706988 -531.52821 -531.52821 -46261.933 -14351.437 -23754.877 -100679.48 -531.52821 0 Loop time of 0.619084 on 1 procs for 90 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.526756449 -531.528208448 -531.528208448 Force two-norm initial, final = 40.5123 86.1738 Force max component initial, final = 36.9924 79.4751 Final line search alpha, max atom move = 6.14383e-08 4.88281e-06 Iterations, force evaluations = 90 1661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49444 | 0.49444 | 0.49444 | 0.0 | 79.87 Neigh | 0.036404 | 0.036404 | 0.036404 | 0.0 | 5.88 Comm | 0.022914 | 0.022914 | 0.022914 | 0.0 | 3.70 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.14 Other | | 0.06444 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 93 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 : 706988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706988 -531.4358 -531.4358 -67548.806 -22518.999 -30816.135 -149311.28 -531.4358 0 707000 -531.4358 -531.4358 -5939.79 2795.4201 -7748.3891 -12866.401 -531.4358 0 707100 -531.4358 -531.4358 -792.67872 -437.82995 -487.62881 -1452.5774 -531.4358 0 707200 -531.43581 -531.43581 -7042.4088 -3010.3029 -2798.1729 -15318.751 -531.43581 0 707300 -531.43581 -531.43581 -765.2705 -369.01643 -523.19261 -1403.6025 -531.43581 0 707400 -531.43581 -531.43581 -1079.4095 -954.2021 -148.52463 -2135.5018 -531.43581 0 707457 -531.43581 -531.43581 -633.44139 -350.65078 -417.72796 -1131.9454 -531.43581 0 Loop time of 3.73956 on 1 procs for 469 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 = -531.435798965 -531.435812396 -531.435812396 Force two-norm initial, final = 123.392 1.38817 Force max component initial, final = 117.865 0.893544 Final line search alpha, max atom move = 6.83062e-07 6.10346e-07 Iterations, force evaluations = 469 9558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9428 | 2.9428 | 2.9428 | 0.0 | 78.69 Neigh | 0.26219 | 0.26219 | 0.26219 | 0.0 | 7.01 Comm | 0.13368 | 0.13368 | 0.13368 | 0.0 | 3.57 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.0048249 | 0.0048249 | 0.0048249 | 0.0 | 0.13 Other | | 0.396 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 665 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 : 707457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707457 -531.32589 -531.32589 -313.2219 -327.68482 -396.1548 -215.82607 -531.32589 0 707500 -531.32589 -531.32589 -235.96642 -497.36759 -153.90588 -56.625799 -531.32589 0 707600 -531.32589 -531.32589 -110.38155 -259.12483 -301.99711 229.97729 -531.32589 0 707644 -531.32589 -531.32589 -2353.1372 -447.93795 -1867.5753 -4743.8983 -531.32589 0 Loop time of 1.50122 on 1 procs for 187 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 = -531.325885486 -531.325886183 -531.325886183 Force two-norm initial, final = 0.988632 4.31573 Force max component initial, final = 0.395076 3.74478 Final line search alpha, max atom move = 3.25974e-07 1.2207e-06 Iterations, force evaluations = 187 3796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1728 | 1.1728 | 1.1728 | 0.0 | 78.13 Neigh | 0.11447 | 0.11447 | 0.11447 | 0.0 | 7.63 Comm | 0.052946 | 0.052946 | 0.052946 | 0.0 | 3.53 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.0019264 | 0.0019264 | 0.0019264 | 0.0 | 0.13 Other | | 0.159 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 272 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 : 707644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707644 -527.84541 -527.84541 -21962280 -5580753.4 -46916493 -13389594 -527.84541 0 707700 -532.22961 -532.22961 -25888.823 -9383.6099 -15832.726 -52450.134 -532.22961 0 707800 -532.23545 -532.23545 -29546.366 -7032.205 -79431.884 -2175.0076 -532.23545 0 707900 -532.23618 -532.23618 -8576.3074 -18761.167 13792.461 -20760.216 -532.23618 0 708000 -532.23968 -532.23968 -158223.31 -35715.304 -183475.73 -255478.89 -532.23968 0 708100 -532.24407 -532.24407 -16974.715 52774.138 -101661.46 -2036.8197 -532.24407 0 708200 -532.24512 -532.24512 2318.7509 14707.349 -57454.418 49703.323 -532.24512 0 708219 -532.24536 -532.24536 -62358.709 -13519.2 -76504.202 -97052.724 -532.24536 0 Loop time of 3.79295 on 1 procs for 575 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -527.845406037 -532.245357078 -532.245359831 Force two-norm initial, final = 39385 103.116 Force max component initial, final = 37035.3 76.5742 Final line search alpha, max atom move = 2.89718e-08 2.21849e-06 Iterations, force evaluations = 575 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0271 | 3.0271 | 3.0271 | 0.0 | 79.81 Neigh | 0.2336 | 0.2336 | 0.2336 | 0.0 | 6.16 Comm | 0.13539 | 0.13539 | 0.13539 | 0.0 | 3.57 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.0051746 | 0.0051746 | 0.0051746 | 0.0 | 0.14 Other | | 0.3915 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 585 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 : 708219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708219 -531.06378 -531.06378 -36234.361 -7013.2816 -21320.797 -80369.005 -531.06378 0 708295 -531.06379 -531.06379 -3654.6372 -1578.0763 -978.09673 -8407.7386 -531.06379 0 Loop time of 0.587951 on 1 procs for 76 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.063783981 -531.063789915 -531.063789915 Force two-norm initial, final = 68.0988 7.06867 Force max component initial, final = 63.4159 6.63422 Final line search alpha, max atom move = 1.84001e-07 1.2207e-06 Iterations, force evaluations = 76 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47228 | 0.47228 | 0.47228 | 0.0 | 80.33 Neigh | 0.032164 | 0.032164 | 0.032164 | 0.0 | 5.47 Comm | 0.020692 | 0.020692 | 0.020692 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.14 Other | | 0.06199 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 80 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 : 708295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708295 -519.81073 -519.81073 6071833.6 5723140.7 8885341 3607019.1 -519.81073 0 708300 -521.5568 -521.5568 -583515 -303062.12 -112453.39 -1335029.5 -521.5568 0 708400 -521.56218 -521.56218 41346.098 25928.311 4935.0769 93174.907 -521.56218 0 708500 -521.5622 -521.5622 4034.0764 4242.6396 -2531.9434 10391.533 -521.5622 0 708523 -521.5622 -521.5622 4436.9891 4396.2988 -2455.434 11370.102 -521.5622 0 Loop time of 1.71624 on 1 procs for 228 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -519.810732267 -521.562197882 -521.562197882 Force two-norm initial, final = 8964.67 10.3546 Force max component initial, final = 7011.07 9.00107 Final line search alpha, max atom move = 1.35616e-07 1.22069e-06 Iterations, force evaluations = 228 4578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3522 | 1.3522 | 1.3522 | 0.0 | 78.79 Neigh | 0.1223 | 0.1223 | 0.1223 | 0.0 | 7.13 Comm | 0.061632 | 0.061632 | 0.061632 | 0.0 | 3.59 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.00 Modify | 0.0022922 | 0.0022922 | 0.0022922 | 0.0 | 0.13 Other | | 0.1778 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 314 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 : 708523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708523 -521.413 -521.413 4207.6755 3207.4884 -2733.0952 12148.633 -521.413 0 708600 -521.413 -521.413 -1573.7117 -315.62412 -3878.5382 -526.97283 -521.413 0 708635 -521.413 -521.413 3485.6993 2788.1873 -2871.6126 10540.523 -521.413 0 Loop time of 0.916817 on 1 procs for 112 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.412997074 -521.413003871 -521.413003871 Force two-norm initial, final = 10.715 9.47747 Force max component initial, final = 9.62495 8.35089 Final line search alpha, max atom move = 1.46176e-07 1.2207e-06 Iterations, force evaluations = 112 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70716 | 0.70716 | 0.70716 | 0.0 | 77.13 Neigh | 0.081121 | 0.081121 | 0.081121 | 0.0 | 8.85 Comm | 0.033437 | 0.033437 | 0.033437 | 0.0 | 3.65 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.13 Other | | 0.09391 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 198 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 : 708635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708635 -508.4217 -508.4217 18868962 2636916.1 11068001 42901968 -508.4217 0 708700 -519.07913 -519.07913 56307.062 6653.1457 55729.426 106538.62 -519.07913 0 708729 -519.08063 -519.08063 44891.421 2836.5736 52328.508 79509.181 -519.08063 0 Loop time of 0.64675 on 1 procs for 94 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.421695715 -519.080628462 -519.080628462 Force two-norm initial, final = 36202.5 116.084 Force max component initial, final = 33989.7 62.6024 Final line search alpha, max atom move = 7.79973e-08 4.88281e-06 Iterations, force evaluations = 94 1669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50107 | 0.50107 | 0.50107 | 0.0 | 77.47 Neigh | 0.055744 | 0.055744 | 0.055744 | 0.0 | 8.62 Comm | 0.02348 | 0.02348 | 0.02348 | 0.0 | 3.63 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.13 Other | | 0.0656 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 139 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 : 708729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708729 -515.49019 -515.49019 18313895 3014187.9 10626449 41301047 -515.49019 0 708800 -524.55157 -524.55157 -303609.82 -38984.607 -197062.84 -674782.02 -524.55157 0 708900 -524.57669 -524.57669 -246728.06 -120118.88 -75941.08 -544124.2 -524.57669 0 708939 -524.57742 -524.57742 65308.345 33089.537 14819.526 148015.97 -524.57742 0 Loop time of 1.50706 on 1 procs for 210 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 = -515.490194714 -524.577419501 -524.577419501 Force two-norm initial, final = 34353.5 126.969 Force max component initial, final = 32582.5 117.46 Final line search alpha, max atom move = 4.15701e-08 4.88281e-06 Iterations, force evaluations = 210 3784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1695 | 1.1695 | 1.1695 | 0.0 | 77.60 Neigh | 0.12497 | 0.12497 | 0.12497 | 0.0 | 8.29 Comm | 0.058176 | 0.058176 | 0.058176 | 0.0 | 3.86 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.00 Modify | 0.0020084 | 0.0020084 | 0.0020084 | 0.0 | 0.13 Other | | 0.1523 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 302 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 : 708939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708939 -523.36421 -523.36421 31717.755 27745.317 -4942.7144 72350.663 -523.36421 0 709000 -523.36465 -523.36465 20102.055 11765.884 1122.7809 47417.498 -523.36465 0 709100 -523.36471 -523.36471 33628.975 16082.122 7139.3933 77665.409 -523.36471 0 709200 -523.36475 -523.36475 -1407.3759 -3066.1681 -1485.1603 329.20052 -523.36475 0 709300 -523.36476 -523.36476 12188.118 1564.523 4464.3733 30535.459 -523.36476 0 709400 -523.36477 -523.36477 21850.731 5215.7462 8377.9333 51958.513 -523.36477 0 709414 -523.36477 -523.36477 2711.9563 975.59947 -2315.4449 9475.7142 -523.36477 0 Loop time of 4.53804 on 1 procs for 475 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.364207012 -523.364768204 -523.364768205 Force two-norm initial, final = 71.0988 8.35764 Force max component initial, final = 57.2639 7.49974 Final line search alpha, max atom move = 1.62112e-07 1.2158e-06 Iterations, force evaluations = 475 10021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5323 | 3.5323 | 3.5323 | 0.0 | 77.84 Neigh | 0.37016 | 0.37016 | 0.37016 | 0.0 | 8.16 Comm | 0.18227 | 0.18227 | 0.18227 | 0.0 | 4.02 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.0050387 | 0.0050387 | 0.0050387 | 0.0 | 0.11 Other | | 0.4482 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 761 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709414 -523.30614 -523.30614 2864.1974 1022.3371 -2401.0153 9971.2703 -523.30614 0 709500 -523.30614 -523.30614 2772.8572 412.11534 -1879.9809 9786.4371 -523.30614 0 709595 -523.30615 -523.30615 2870.87 136.51938 -1528.0438 10004.134 -523.30615 0 Loop time of 1.86371 on 1 procs for 181 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.306137144 -523.306147687 -523.306147687 Force two-norm initial, final = 8.76571 8.39107 Force max component initial, final = 7.89196 7.91795 Final line search alpha, max atom move = 1.54169e-07 1.2207e-06 Iterations, force evaluations = 181 3939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4845 | 1.4845 | 1.4845 | 0.0 | 79.65 Neigh | 0.13649 | 0.13649 | 0.13649 | 0.0 | 7.32 Comm | 0.067543 | 0.067543 | 0.067543 | 0.0 | 3.62 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.0017626 | 0.0017626 | 0.0017626 | 0.0 | 0.09 Other | | 0.1734 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 326 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 : 709595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709595 -523.27748 -523.27748 2883.3566 40.218885 -1594.5687 10204.42 -523.27748 0 709600 -523.27748 -523.27748 2567.7084 -105.39722 -1696.7971 9505.3194 -523.27748 0 709700 -523.27749 -523.27749 2431.8621 48.500007 -1950.0992 9197.1856 -523.27749 0 709800 -523.27751 -523.27751 2059.1568 109.61239 -2282.4036 8350.2615 -523.27751 0 709900 -523.27769 -523.27769 1474.5009 283.92579 -2764.7899 6904.3668 -523.27769 0 710000 -523.2777 -523.2777 2680.8846 -925.96496 -635.02464 9603.6434 -523.2777 0 710071 -523.2777 -523.2777 2918.6695 -366.03725 -994.53177 10116.577 -523.2777 0 Loop time of 3.9669 on 1 procs for 476 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.277480364 -523.277701743 -523.277701744 Force two-norm initial, final = 8.56477 8.38386 Force max component initial, final = 8.07648 8.00646 Final line search alpha, max atom move = 1.50544e-07 1.20533e-06 Iterations, force evaluations = 476 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0202 | 3.0202 | 3.0202 | 0.0 | 76.14 Neigh | 0.40312 | 0.40312 | 0.40312 | 0.0 | 10.16 Comm | 0.15204 | 0.15204 | 0.15204 | 0.0 | 3.83 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.00 Modify | 0.0044436 | 0.0044436 | 0.0044436 | 0.0 | 0.11 Other | | 0.387 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 806 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 : 710071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710071 -523.27868 -523.27868 2910.8536 -340.84327 -1016.0662 10089.47 -523.27868 0 710100 -523.27868 -523.27868 2841.7362 -615.00875 -798.70529 9938.9227 -523.27868 0 710110 -523.27868 -523.27868 2834.9979 -618.06689 -800.93664 9923.9973 -523.27868 0 Loop time of 0.503207 on 1 procs for 39 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.27868095 -523.278682094 -523.278682094 Force two-norm initial, final = 8.363 8.23357 Force max component initial, final = 7.98512 7.85415 Final line search alpha, max atom move = 1.55421e-07 1.2207e-06 Iterations, force evaluations = 39 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39124 | 0.39124 | 0.39124 | 0.0 | 77.75 Neigh | 0.025531 | 0.025531 | 0.025531 | 0.0 | 5.07 Comm | 0.042292 | 0.042292 | 0.042292 | 0.0 | 8.40 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.07 Other | | 0.04377 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 72 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 : 710110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710110 -523.30938 -523.30938 2801.3236 -486.79778 -779.53162 9670.3002 -523.30938 0 710181 -523.3094 -523.3094 2504.7446 -1407.8572 -98.519129 9020.6101 -523.3094 0 Loop time of 0.846701 on 1 procs for 71 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.309381929 -523.309396206 -523.309396206 Force two-norm initial, final = 8.01421 7.73694 Force max component initial, final = 7.65337 7.13916 Final line search alpha, max atom move = 1.70984e-07 1.22068e-06 Iterations, force evaluations = 71 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65657 | 0.65657 | 0.65657 | 0.0 | 77.54 Neigh | 0.082425 | 0.082425 | 0.082425 | 0.0 | 9.73 Comm | 0.018893 | 0.018893 | 0.018893 | 0.0 | 2.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.08 Other | | 0.08815 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 118 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 : 710181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710181 -523.37075 -523.37075 2323.0093 -1444.5958 -64.331613 8477.9552 -523.37075 0 710200 -523.37075 -523.37075 -539.60736 -1424.8953 -2300.484 2106.5572 -523.37075 0 710300 -523.37079 -523.37079 5593.5983 904.72365 209.88732 15666.184 -523.37079 0 710352 -523.3708 -523.3708 3453.6214 669.84357 -1223.1289 10914.149 -523.3708 0 Loop time of 1.73284 on 1 procs for 171 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.370746872 -523.370795973 -523.370795973 Force two-norm initial, final = 7.30018 9.00684 Force max component initial, final = 6.70969 8.63763 Final line search alpha, max atom move = 1.41323e-07 1.2207e-06 Iterations, force evaluations = 171 3709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3994 | 1.3994 | 1.3994 | 0.0 | 80.76 Neigh | 0.11855 | 0.11855 | 0.11855 | 0.0 | 6.84 Comm | 0.055542 | 0.055542 | 0.055542 | 0.0 | 3.21 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.0017316 | 0.0017316 | 0.0017316 | 0.0 | 0.10 Other | | 0.1576 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 252 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710352 -523.46354 -523.46354 3165.9743 590.43839 -1227.1863 10134.671 -523.46354 0 710400 -523.46355 -523.46355 3231.6609 1405.2826 -1961.3312 10251.031 -523.46355 0 710471 -523.46355 -523.46355 3645.1725 -209.35345 -58.220241 11203.091 -523.46355 0 Loop time of 1.57716 on 1 procs for 119 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.463543946 -523.463547946 -523.463547946 Force two-norm initial, final = 8.36079 9.10725 Force max component initial, final = 8.02077 8.86632 Final line search alpha, max atom move = 1.37679e-07 1.2207e-06 Iterations, force evaluations = 119 2664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2541 | 1.2541 | 1.2541 | 0.0 | 79.52 Neigh | 0.079695 | 0.079695 | 0.079695 | 0.0 | 5.05 Comm | 0.072197 | 0.072197 | 0.072197 | 0.0 | 4.58 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.0011952 | 0.0011952 | 0.0011952 | 0.0 | 0.08 Other | | 0.17 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 198 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 : 710471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710471 -523.58197 -523.58197 3341.3445 -132.19613 -126.87786 10283.107 -523.58197 0 710500 -523.58197 -523.58197 3249.1145 1860.6827 -2144.8162 10031.477 -523.58197 0 710501 -523.58197 -523.58197 3249.1025 1860.677 -2144.82 10031.451 -523.58197 0 Loop time of 0.236758 on 1 procs for 30 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.581972051 -523.581974208 -523.581974208 Force two-norm initial, final = 8.3454 9.01751 Force max component initial, final = 8.13824 7.93906 Final line search alpha, max atom move = 1.53759e-07 1.2207e-06 Iterations, force evaluations = 30 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1846 | 0.1846 | 0.1846 | 0.0 | 77.97 Neigh | 0.018225 | 0.018225 | 0.018225 | 0.0 | 7.70 Comm | 0.0088396 | 0.0088396 | 0.0088396 | 0.0 | 3.73 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.14 Other | | 0.02474 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 48 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710501 -523.75112 -523.75112 368494.6 269409.32 3527.8492 832546.62 -523.75112 0 710600 -526.64202 -526.64202 -340640.4 -549858.31 270202.67 -742265.55 -526.64202 0 710700 -526.67893 -526.67893 -119070.44 -93912.105 -13207.049 -250092.16 -526.67893 0 710800 -526.68147 -526.68147 -135368.15 -123184.47 5641.0366 -288561.01 -526.68147 0 710822 -526.68182 -526.68182 -96476.699 96979.384 -187915.16 -198494.32 -526.68182 0 Loop time of 2.09261 on 1 procs for 321 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.751123205 -526.681822104 -526.681822104 Force two-norm initial, final = 722.578 254.995 Force max component initial, final = 658.892 157.112 Final line search alpha, max atom move = 3.10786e-08 4.88281e-06 Iterations, force evaluations = 321 5565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.62 | 1.62 | 1.62 | 0.0 | 77.42 Neigh | 0.18272 | 0.18272 | 0.18272 | 0.0 | 8.73 Comm | 0.082165 | 0.082165 | 0.082165 | 0.0 | 3.93 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.0024126 | 0.0024126 | 0.0024126 | 0.0 | 0.12 Other | | 0.2052 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 484 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710822 -525.70362 -525.70362 -194792.73 50339.299 -176196.14 -458521.35 -525.70362 0 710900 -525.70393 -525.70393 -103395.78 -26955.112 -26232.821 -256999.4 -525.70393 0 711000 -525.70505 -525.70505 13737.125 -2996.3763 43272.609 935.14291 -525.70505 0 711100 -525.70541 -525.70541 -14260.542 17320.468 -239.03669 -59863.058 -525.70541 0 711200 -525.70559 -525.70559 -5290.2385 6414.4704 16751.252 -39036.438 -525.70559 0 711300 -525.70563 -525.70563 -6542.4042 7294.7522 14653.631 -41575.596 -525.70563 0 711367 -525.70577 -525.70577 -7534.9069 10498.253 9736.5865 -42839.56 -525.70577 0 Loop time of 3.78208 on 1 procs for 545 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.703618932 -525.705774054 -525.705774069 Force two-norm initial, final = 402.909 38.0078 Force max component initial, final = 363.165 33.9341 Final line search alpha, max atom move = 7.08399e-08 2.40389e-06 Iterations, force evaluations = 545 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8885 | 2.8885 | 2.8885 | 0.0 | 76.37 Neigh | 0.35526 | 0.35526 | 0.35526 | 0.0 | 9.39 Comm | 0.13412 | 0.13412 | 0.13412 | 0.0 | 3.55 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.0046132 | 0.0046132 | 0.0046132 | 0.0 | 0.12 Other | | 0.3995 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 874 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 : 711367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711367 -525.84381 -525.84381 -29914.342 -28760.385 -3220.9546 -57761.688 -525.84381 0 711375 -525.84381 -525.84381 -29693.228 -28676.153 -3129.8022 -57273.727 -525.84381 0 Loop time of 0.0553269 on 1 procs for 8 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.843809244 -525.843809258 -525.843809258 Force two-norm initial, final = 52.2658 51.8761 Force max component initial, final = 45.7535 45.3669 Final line search alpha, max atom move = 5.38147e-08 2.44141e-06 Iterations, force evaluations = 8 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042006 | 0.042006 | 0.042006 | 0.0 | 75.92 Neigh | 0.0055881 | 0.0055881 | 0.0055881 | 0.0 | 10.10 Comm | 0.002166 | 0.002166 | 0.002166 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.14 Other | | 0.005491 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 16 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 : 711375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711375 -526.65333 -526.65333 4457139 1105347.9 9565761 2700308 -526.65333 0 711400 -527.02417 -527.02417 -778061.99 410149.09 122790.76 -2867125.8 -527.02417 0 711500 -527.07535 -527.07535 -3160028.4 -766886.62 -3107468.9 -5605729.6 -527.07535 0 711600 -527.09554 -527.09554 -80326.15 -49155.331 20905.527 -212728.64 -527.09554 0 711700 -527.09584 -527.09584 -75080.259 -47499.975 27862.724 -205603.53 -527.09584 0 711800 -527.09607 -527.09607 -10527.086 -1392.6103 -23937.625 -6251.0233 -527.09607 0 711868 -527.09613 -527.09613 -26656.503 -13670.113 -5845.4018 -60453.994 -527.09613 0 Loop time of 2.99401 on 1 procs for 493 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 = -526.653333207 -527.096130932 -527.096130932 Force two-norm initial, final = 8050.8 52.8588 Force max component initial, final = 7577.11 47.8898 Final line search alpha, max atom move = 5.09796e-08 2.44141e-06 Iterations, force evaluations = 493 8925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3562 | 2.3562 | 2.3562 | 0.0 | 78.70 Neigh | 0.21507 | 0.21507 | 0.21507 | 0.0 | 7.18 Comm | 0.10949 | 0.10949 | 0.10949 | 0.0 | 3.66 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.00 Modify | 0.0040367 | 0.0040367 | 0.0040367 | 0.0 | 0.13 Other | | 0.3092 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 611 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 : 711868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711868 -526.09608 -526.09608 -33256.8 -15108.38 -18927.298 -65734.722 -526.09608 0 711900 -526.09609 -526.09609 -8854.6393 -4212.1501 -10442.755 -11909.013 -526.09609 0 712000 -526.09613 -526.09613 -17506.984 3203.3752 -24621.271 -31103.057 -526.09613 0 712100 -526.09628 -526.09628 -10034.594 -4306.9505 -11147.202 -14649.63 -526.09628 0 712200 -526.09637 -526.09637 -29747.775 -5901.9999 -25073.715 -58267.609 -526.09637 0 712300 -526.09794 -526.09794 -10965.743 -1143.019 -13767.337 -17986.873 -526.09794 0 712400 -526.09797 -526.09797 -5780.6025 8195.7122 -18953.629 -6583.8911 -526.09797 0 Loop time of 3.27398 on 1 procs for 532 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.096078047 -526.097970796 -526.097970896 Force two-norm initial, final = 56.6952 21.9034 Force max component initial, final = 52.0724 15.0117 Final line search alpha, max atom move = 1.5566e-07 2.33672e-06 Iterations, force evaluations = 532 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6145 | 2.6145 | 2.6145 | 0.0 | 79.86 Neigh | 0.1995 | 0.1995 | 0.1995 | 0.0 | 6.09 Comm | 0.11967 | 0.11967 | 0.11967 | 0.0 | 3.66 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.00 Modify | 0.0044169 | 0.0044169 | 0.0044169 | 0.0 | 0.13 Other | | 0.3358 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 578 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 : 712400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712400 -522.43516 -522.43516 9637492.3 6936926 132901.85 21842649 -522.43516 0 712500 -527.07659 -527.07659 -7480.2901 -10318.636 -1627.5245 -10494.709 -527.07659 0 712600 -527.07662 -527.07662 -28722.069 -22432.601 -6173.1267 -57560.479 -527.07662 0 712700 -527.07845 -527.07845 -740.70985 -2632.34 -2236.7259 2646.9363 -527.07845 0 712800 -527.0786 -527.0786 -2479.0983 -3048.7685 -3010.9004 -1377.6261 -527.0786 0 712900 -527.07863 -527.07863 -7467.5218 3155.8165 -13254.333 -12304.049 -527.07863 0 712943 -527.07866 -527.07866 -16785.939 -4172.4998 -13172.016 -33013.302 -527.07866 0 Loop time of 3.45263 on 1 procs for 543 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.435164244 -527.078659127 -527.0786594 Force two-norm initial, final = 19057.9 28.9539 Force max component initial, final = 17295.7 26.1215 Final line search alpha, max atom move = 2.6983e-08 7.04837e-07 Iterations, force evaluations = 543 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7306 | 2.7306 | 2.7306 | 0.0 | 79.09 Neigh | 0.20905 | 0.20905 | 0.20905 | 0.0 | 6.05 Comm | 0.14209 | 0.14209 | 0.14209 | 0.0 | 4.12 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.0044014 | 0.0044014 | 0.0044014 | 0.0 | 0.13 Other | | 0.3664 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 556 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 : 712943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712943 -526.28666 -526.28666 -19014.82 -5563.8701 -13046.275 -38434.316 -526.28666 0 713000 -526.28666 -526.28666 -2979.5333 -2171.0653 -3741.5492 -3025.9853 -526.28666 0 713065 -526.28667 -526.28667 -8762.6384 -3719.7701 -6764.1699 -15803.975 -526.28667 0 Loop time of 0.929584 on 1 procs for 122 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.286658919 -526.286670876 -526.286670876 Force two-norm initial, final = 32.9803 14.1101 Force max component initial, final = 30.4207 12.5088 Final line search alpha, max atom move = 9.75878e-08 1.2207e-06 Iterations, force evaluations = 122 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72312 | 0.72312 | 0.72312 | 0.0 | 77.79 Neigh | 0.075305 | 0.075305 | 0.075305 | 0.0 | 8.10 Comm | 0.049378 | 0.049378 | 0.049378 | 0.0 | 5.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.11 Other | | 0.08074 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 156 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 : 713065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713065 -526.3463 -526.3463 -9165.7077 -3928.7256 -6681.7803 -16886.617 -526.3463 0 713100 -526.34631 -526.34631 -8667.0428 -3248.0088 -6950.381 -15802.739 -526.34631 0 713200 -526.34632 -526.34632 -6180.1632 -13129.573 4847.0412 -10257.958 -526.34632 0 713300 -526.34635 -526.34635 -15558.017 -8323.2377 -7318.3025 -31032.51 -526.34635 0 713400 -526.34635 -526.34635 -5114.6342 -131.30744 -7206.5023 -8006.0928 -526.34635 0 713500 -526.34637 -526.34637 -9075.298 -4636.898 -5836.4853 -16752.511 -526.34637 0 713568 -526.34639 -526.34639 -58723.795 -27454.881 -22352.949 -126363.55 -526.34639 0 Loop time of 3.55237 on 1 procs for 503 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.346297358 -526.346391299 -526.346393974 Force two-norm initial, final = 14.9012 106.534 Force max component initial, final = 13.3657 100.013 Final line search alpha, max atom move = 1.61224e-07 1.61245e-05 Iterations, force evaluations = 503 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8084 | 2.8084 | 2.8084 | 0.0 | 79.06 Neigh | 0.24428 | 0.24428 | 0.24428 | 0.0 | 6.88 Comm | 0.13766 | 0.13766 | 0.13766 | 0.0 | 3.88 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.0045404 | 0.0045404 | 0.0045404 | 0.0 | 0.13 Other | | 0.3574 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 695 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713568 -526.37931 -526.37931 -58998.428 -27676.84 -22227.923 -127090.52 -526.37931 0 713600 -526.37932 -526.37932 -13584.95 -5776.8996 -8117.984 -26859.966 -526.37932 0 713700 -526.37934 -526.37934 -1749.9215 -4160.6955 -354.20678 -734.86235 -526.37934 0 713800 -526.38039 -526.38039 -37.780807 -1557.9071 -603.19919 2047.7639 -526.38039 0 713900 -526.3804 -526.3804 -5819.9465 -165.57326 -6543.5419 -10750.724 -526.3804 0 713962 -526.3804 -526.3804 -7329.2952 -1767.4092 -6143.0503 -14077.426 -526.3804 0 Loop time of 2.77144 on 1 procs for 394 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.379311788 -526.380402425 -526.380402425 Force two-norm initial, final = 107.096 12.6012 Force max component initial, final = 100.589 11.1383 Final line search alpha, max atom move = 1.09595e-07 1.2207e-06 Iterations, force evaluations = 394 7782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2016 | 2.2016 | 2.2016 | 0.0 | 79.44 Neigh | 0.18984 | 0.18984 | 0.18984 | 0.0 | 6.85 Comm | 0.096972 | 0.096972 | 0.096972 | 0.0 | 3.50 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.00 Modify | 0.0034306 | 0.0034306 | 0.0034306 | 0.0 | 0.12 Other | | 0.2795 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 548 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 : 713962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713962 -526.387 -526.387 -7528.2776 -2066.1726 -6043.5679 -14475.092 -526.387 0 713989 -526.387 -526.387 -7750.1004 -2457.5134 -5829.7528 -14963.035 -526.387 0 Loop time of 0.186139 on 1 procs for 27 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 = -526.38699865 -526.38699936 -526.38699936 Force two-norm initial, final = 12.8854 13.1049 Force max component initial, final = 11.453 11.8391 Final line search alpha, max atom move = 1.03108e-07 1.2207e-06 Iterations, force evaluations = 27 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14418 | 0.14418 | 0.14418 | 0.0 | 77.46 Neigh | 0.015976 | 0.015976 | 0.015976 | 0.0 | 8.58 Comm | 0.007021 | 0.007021 | 0.007021 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.15 Other | | 0.01869 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 46 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 : 713989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713989 -526.37127 -526.37127 -7882.339 -2816.0482 -5775.6068 -15055.362 -526.37127 0 714000 -526.37127 -526.37127 -8441.349 -8334.2467 -735.1054 -16254.695 -526.37127 0 714100 -526.37128 -526.37128 -8738.2135 -4386.0501 -4885.8344 -16942.756 -526.37128 0 714200 -526.37129 -526.37129 -2068.018 -4356.1473 363.98064 -2211.8872 -526.37129 0 714238 -526.37129 -526.37129 -8781.345 -5037.9197 -4258.6021 -17047.513 -526.37129 0 Loop time of 2.23963 on 1 procs for 249 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.371269419 -526.371292595 -526.371292595 Force two-norm initial, final = 13.2014 14.6358 Force max component initial, final = 11.9121 13.4883 Final line search alpha, max atom move = 9.05011e-08 1.2207e-06 Iterations, force evaluations = 249 4991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7829 | 1.7829 | 1.7829 | 0.0 | 79.61 Neigh | 0.15525 | 0.15525 | 0.15525 | 0.0 | 6.93 Comm | 0.071829 | 0.071829 | 0.071829 | 0.0 | 3.21 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.0027449 | 0.0027449 | 0.0027449 | 0.0 | 0.12 Other | | 0.2268 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 354 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 : 714238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714238 -526.33848 -526.33848 -8777.5135 -5327.0024 -4183.2917 -16822.246 -526.33848 0 714267 -526.33848 -526.33848 -8838.2494 -4824.1964 -4729.6827 -16960.869 -526.33848 0 Loop time of 0.23286 on 1 procs for 29 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.338480711 -526.338482743 -526.338482743 Force two-norm initial, final = 14.5169 14.5898 Force max component initial, final = 13.31 13.4197 Final line search alpha, max atom move = 9.09634e-08 1.2207e-06 Iterations, force evaluations = 29 583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18005 | 0.18005 | 0.18005 | 0.0 | 77.32 Neigh | 0.018309 | 0.018309 | 0.018309 | 0.0 | 7.86 Comm | 0.00862 | 0.00862 | 0.00862 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.14 Other | | 0.02556 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 45 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 : 714267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714267 -526.29438 -526.29438 -8656.447 -4943.1787 -4593.8823 -16432.28 -526.29438 0 714300 -526.29438 -526.29438 -8325.6855 -8590.8515 -703.14477 -15683.06 -526.29438 0 714400 -526.29441 -526.29441 -2193.1638 -1538.3715 -2852.2661 -2188.8539 -526.29441 0 714500 -526.29441 -526.29441 -8986.1832 -3949.7988 -5813.1974 -17195.554 -526.29441 0 714545 -526.29442 -526.29442 -7686.1923 -2115.8214 -6605.4138 -14337.342 -526.29442 0 Loop time of 2.28036 on 1 procs for 278 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 = -526.294382292 -526.294416404 -526.294416404 Force two-norm initial, final = 14.1925 12.9407 Force max component initial, final = 13.0015 11.3438 Final line search alpha, max atom move = 1.07609e-07 1.2207e-06 Iterations, force evaluations = 278 5491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7812 | 1.7812 | 1.7812 | 0.0 | 78.11 Neigh | 0.17124 | 0.17124 | 0.17124 | 0.0 | 7.51 Comm | 0.082965 | 0.082965 | 0.082965 | 0.0 | 3.64 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.0030255 | 0.0030255 | 0.0030255 | 0.0 | 0.13 Other | | 0.2419 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 384 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 : 714545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714545 -526.24565 -526.24565 -7339.0406 -2041.2464 -6413.3618 -13562.514 -526.24565 0 714600 -526.24568 -526.24568 -8983.7124 -4872.3551 -4862.0525 -17216.73 -526.24568 0 714700 -526.24569 -526.24569 69.074744 -2934.9377 368.56137 2773.6005 -526.24569 0 714800 -526.2457 -526.2457 -102.87828 -269.81232 -2405.9042 2367.0817 -526.2457 0 714900 -526.24571 -526.24571 -17103.997 -10029.523 -6123.0472 -35159.422 -526.24571 0 714934 -526.24571 -526.24571 -8535.2597 -3530.2474 -5814.3825 -16261.149 -526.24571 0 Loop time of 3.15999 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 = -526.245648083 -526.245708815 -526.245708815 Force two-norm initial, final = 12.3195 14.0982 Force max component initial, final = 10.7308 12.8657 Final line search alpha, max atom move = 9.48805e-08 1.2207e-06 Iterations, force evaluations = 389 7704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5144 | 2.5144 | 2.5144 | 0.0 | 79.57 Neigh | 0.18168 | 0.18168 | 0.18168 | 0.0 | 5.75 Comm | 0.11365 | 0.11365 | 0.11365 | 0.0 | 3.60 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.0042953 | 0.0042953 | 0.0042953 | 0.0 | 0.14 Other | | 0.3459 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 429 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 : 714934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714934 -518.41609 -518.41609 -10633258 -1810440.6 -6199531.2 -23889803 -518.41609 0 715000 -528.12231 -528.12231 -9176.8556 -8273.7962 -1968.5649 -17288.206 -528.12231 0 715100 -528.12232 -528.12232 -2830.7204 -3179.3811 -2018.7682 -3294.012 -528.12232 0 715200 -528.12238 -528.12238 -22307.683 -7692.8314 -12680.228 -46549.99 -528.12238 0 715300 -528.12238 -528.12238 -2795.5614 -2439.0807 -2620.0169 -3327.5865 -528.12238 0 715400 -528.1224 -528.1224 -10814.784 -4810.8144 -6522.4505 -21111.086 -528.1224 0 715461 -528.1224 -528.1224 -2812.8105 -2484.0208 -2561.4096 -3393.0011 -528.1224 0 Loop time of 4.13708 on 1 procs for 527 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -518.416088605 -528.122401899 -528.1224019 Force two-norm initial, final = 20594.1 4.04976 Force max component initial, final = 18901.4 2.68443 Final line search alpha, max atom move = 2.21544e-07 5.94719e-07 Iterations, force evaluations = 527 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2308 | 3.2308 | 3.2308 | 0.0 | 78.09 Neigh | 0.30884 | 0.30884 | 0.30884 | 0.0 | 7.47 Comm | 0.15154 | 0.15154 | 0.15154 | 0.0 | 3.66 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.0055254 | 0.0055254 | 0.0055254 | 0.0 | 0.13 Other | | 0.4403 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 743 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 : 715461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715461 -526.05721 -526.05721 2699657.6 390215.46 1574137.2 6134620.1 -526.05721 0 715500 -527.20254 -527.20254 -81888.008 121524.06 -185434.59 -181753.49 -527.20254 0 715600 -527.20285 -527.20285 1817.9691 -312.85919 -926.56909 6693.3354 -527.20285 0 715700 -527.20285 -527.20285 -2901.7535 -1831.901 -3104.889 -3768.4706 -527.20285 0 715800 -527.20286 -527.20286 -11233.737 -5506.5125 -5995.7311 -22198.966 -527.20286 0 715900 -527.20287 -527.20287 -45173.115 -23162.182 -15158.513 -97198.65 -527.20287 0 715965 -527.2029 -527.2029 -3100.5021 -4081.4951 -997.18498 -4222.8263 -527.2029 0 Loop time of 3.43629 on 1 procs for 504 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.057213751 -527.202899937 -527.202900018 Force two-norm initial, final = 5278.45 5.08749 Force max component initial, final = 4852.81 3.34032 Final line search alpha, max atom move = 3.86678e-08 1.29163e-07 Iterations, force evaluations = 504 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7173 | 2.7173 | 2.7173 | 0.0 | 79.08 Neigh | 0.23769 | 0.23769 | 0.23769 | 0.0 | 6.92 Comm | 0.12552 | 0.12552 | 0.12552 | 0.0 | 3.65 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.00 Modify | 0.0044796 | 0.0044796 | 0.0044796 | 0.0 | 0.13 Other | | 0.3512 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 653 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 : 715965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715965 -526.12027 -526.12027 -4522.161 -4038.7705 -1831.1999 -7696.5126 -526.12027 0 716000 -526.12034 -526.12034 9804.9964 -2671.6926 8212.3571 23874.325 -526.12034 0 716100 -526.12035 -526.12035 -9275.8465 -4307.744 -5206.0901 -18313.706 -526.12035 0 716200 -526.12038 -526.12038 -2719.3769 -2372.7019 -1916.9337 -3868.4951 -526.12038 0 716300 -526.12151 -526.12151 -1284.7732 316.06351 280.91074 -4451.2937 -526.12151 0 716400 -526.12152 -526.12152 -7088.3679 -2504.762 -1505.0665 -17255.275 -526.12152 0 716421 -526.12152 -526.12152 -6465.2236 -482.95908 -3023.1912 -15889.521 -526.12152 0 Loop time of 3.0276 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 = energy tolerance Energy initial, next-to-last, final = -526.120273851 -526.121519486 -526.121519486 Force two-norm initial, final = 7.25179 13.0478 Force max component initial, final = 6.08845 12.554 Final line search alpha, max atom move = 9.72364e-08 1.2207e-06 Iterations, force evaluations = 456 9094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4093 | 2.4093 | 2.4093 | 0.0 | 79.58 Neigh | 0.20126 | 0.20126 | 0.20126 | 0.0 | 6.65 Comm | 0.10865 | 0.10865 | 0.10865 | 0.0 | 3.59 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.0039322 | 0.0039322 | 0.0039322 | 0.0 | 0.13 Other | | 0.3043 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 566 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 : 716421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716421 -520.96271 -520.96271 8111147.7 988638.57 4946638.3 18398166 -520.96271 0 716500 -527.06084 -527.06084 -6368.7312 -944.80751 -2869.8489 -15291.537 -527.06084 0 716600 -527.06085 -527.06085 -2538.0269 -140.30646 -492.40531 -6981.369 -527.06085 0 716669 -527.06087 -527.06087 -4767.6146 1006.801 -3147.7144 -12161.93 -527.06087 0 Loop time of 1.5293 on 1 procs for 248 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.962710642 -527.060866197 -527.060866197 Force two-norm initial, final = 15846.9 10.2174 Force max component initial, final = 14536.8 9.6093 Final line search alpha, max atom move = 1.27034e-07 1.2207e-06 Iterations, force evaluations = 248 4728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2001 | 1.2001 | 1.2001 | 0.0 | 78.47 Neigh | 0.123 | 0.123 | 0.123 | 0.0 | 8.04 Comm | 0.055464 | 0.055464 | 0.055464 | 0.0 | 3.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.0019791 | 0.0019791 | 0.0019791 | 0.0 | 0.13 Other | | 0.1487 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 362 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 : 716669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716669 -526.25667 -526.25667 566279.89 58978.811 345867.97 1293992.9 -526.25667 0 716700 -526.30776 -526.30776 -461150.36 -117272.72 -232782.53 -1033395.8 -526.30776 0 716800 -526.31285 -526.31285 -28846.488 56600.618 -78143.043 -64997.038 -526.31285 0 716900 -526.31323 -526.31323 -30142.142 -9131.0883 -13966.691 -67328.646 -526.31323 0 716946 -527.35312 -527.35312 -480133.65 -335424.99 -37467.561 -1067508.4 -527.35312 0 Loop time of 1.75008 on 1 procs for 277 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.25666974 -527.353115992 -527.353115992 Force two-norm initial, final = 1087.52 917.951 Force max component initial, final = 1022.51 843.72 Final line search alpha, max atom move = 1.15745e-08 9.76562e-06 Iterations, force evaluations = 277 5269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3625 | 1.3625 | 1.3625 | 0.0 | 77.86 Neigh | 0.1513 | 0.1513 | 0.1513 | 0.0 | 8.65 Comm | 0.064433 | 0.064433 | 0.064433 | 0.0 | 3.68 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.0022292 | 0.0022292 | 0.0022292 | 0.0 | 0.13 Other | | 0.1695 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 443 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 : 716946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716946 -526.96675 -526.96675 -2182116.2 -4429775.8 -184387.42 -1932185.5 -526.96675 0 717000 -527.02088 -527.02088 -16850.13 -5941.393 -12485.044 -32123.953 -527.02088 0 717100 -527.02088 -527.02088 -29736.129 -7483.6353 -14819.095 -66905.656 -527.02088 0 717200 -527.02088 -527.02088 -392.70282 3217.1392 -1248.9012 -3146.3464 -527.02088 0 717300 -527.02089 -527.02089 -1019.0753 -464.64014 -194.78764 -2397.7981 -527.02089 0 717400 -527.02089 -527.02089 -1498.9274 313.62452 -807.94007 -4002.4665 -527.02089 0 717447 -527.02089 -527.02089 -836.57296 923.57226 -610.56104 -2822.7301 -527.02089 0 Loop time of 3.94258 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.96674899 -527.020894523 -527.020894524 Force two-norm initial, final = 3868.14 2.54923 Force max component initial, final = 3501.98 2.2314 Final line search alpha, max atom move = 2.29954e-07 5.13119e-07 Iterations, force evaluations = 501 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0717 | 3.0717 | 3.0717 | 0.0 | 77.91 Neigh | 0.3081 | 0.3081 | 0.3081 | 0.0 | 7.81 Comm | 0.14439 | 0.14439 | 0.14439 | 0.0 | 3.66 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.0051429 | 0.0051429 | 0.0051429 | 0.0 | 0.13 Other | | 0.4132 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 765 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 : 717447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717447 -526.14016 -526.14016 -708.23682 567.44673 -416.26923 -2275.888 -526.14016 0 717500 -526.14016 -526.14016 -1000.5075 -211.07321 127.68577 -2918.1352 -526.14016 0 717600 -526.14016 -526.14016 -310.03333 396.87036 61.673593 -1388.644 -526.14016 0 717700 -526.14016 -526.14016 223.75385 577.73697 298.90706 -205.3825 -526.14016 0 717800 -526.14017 -526.14017 -7633.1224 -3642.7253 -1705.5906 -17551.051 -526.14017 0 717900 -526.14018 -526.14018 -13767.572 9312.8692 -19436.946 -31178.638 -526.14018 0 717956 -526.14018 -526.14018 -13748.059 9319.3137 -19427.961 -31135.529 -526.14018 0 Loop time of 3.77771 on 1 procs for 509 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.140155771 -526.140175464 -526.140175464 Force two-norm initial, final = 2.0658 35.3376 Force max component initial, final = 1.79913 24.6134 Final line search alpha, max atom move = 9.91901e-08 2.44141e-06 Iterations, force evaluations = 509 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9074 | 2.9074 | 2.9074 | 0.0 | 76.96 Neigh | 0.3327 | 0.3327 | 0.3327 | 0.0 | 8.81 Comm | 0.16093 | 0.16093 | 0.16093 | 0.0 | 4.26 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.00 Modify | 0.0045819 | 0.0045819 | 0.0045819 | 0.0 | 0.12 Other | | 0.372 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 905 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 : 717956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717956 -522.36715 -522.36715 14063921 32026890 1578727.5 8586146.6 -522.36715 0 718000 -527.04956 -527.04956 216075.14 393906.3 150090.75 104228.38 -527.04956 0 718100 -527.09229 -527.09229 -30067.294 34087.546 -15313.866 -108975.56 -527.09229 0 718200 -527.09238 -527.09238 -21543.111 -30243.619 -36.629604 -34349.084 -527.09238 0 718300 -527.0924 -527.0924 -3493.4655 32538.466 -12160.748 -30858.115 -527.0924 0 718400 -527.0925 -527.0925 -498.99642 313.84035 -361.18368 -1449.6459 -527.0925 0 718500 -527.0926 -527.0926 -7609.9594 -5078.1923 -3024.9339 -14726.752 -527.0926 0 718510 -527.0926 -527.0926 -7045.9531 -1459.1032 -4031.2283 -15647.528 -527.0926 0 Loop time of 3.85275 on 1 procs for 554 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.367154705 -527.092595862 -527.092595862 Force two-norm initial, final = 26613.8 13.8076 Force max component initial, final = 25317.9 12.3773 Final line search alpha, max atom move = 9.86223e-08 1.22068e-06 Iterations, force evaluations = 554 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0703 | 3.0703 | 3.0703 | 0.0 | 79.69 Neigh | 0.274 | 0.274 | 0.274 | 0.0 | 7.11 Comm | 0.14446 | 0.14446 | 0.14446 | 0.0 | 3.75 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.00 Modify | 0.0044174 | 0.0044174 | 0.0044174 | 0.0 | 0.11 Other | | 0.3594 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 767 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 : 718510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718510 -526.15559 -526.15559 -7774.5327 -3336.3655 -4000.2849 -15986.948 -526.15559 0 718600 -526.15559 -526.15559 -1805.4488 -1046.8375 -1554.7245 -2814.7845 -526.15559 0 718700 -526.1556 -526.1556 -412.80208 -1685.4517 185.38833 261.65712 -526.1556 0 718800 -526.1556 -526.1556 -2252.199 -1627.9934 -1322.3519 -3806.2517 -526.1556 0 718900 -526.1556 -526.1556 -1519.8758 -3359.927 980.75671 -2180.4572 -526.1556 0 719000 -526.15561 -526.15561 -5828.429 -1898.0721 -3860.5162 -11726.699 -526.15561 0 719012 -526.15561 -526.15561 -2252.7363 -1906.7497 -1029.8043 -3821.6548 -526.15561 0 Loop time of 3.572 on 1 procs for 502 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.155588658 -526.155606129 -526.155606129 Force two-norm initial, final = 13.4906 3.61928 Force max component initial, final = 12.6445 3.02263 Final line search alpha, max atom move = 2.01877e-07 6.10199e-07 Iterations, force evaluations = 502 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8498 | 2.8498 | 2.8498 | 0.0 | 79.78 Neigh | 0.2401 | 0.2401 | 0.2401 | 0.0 | 6.72 Comm | 0.12122 | 0.12122 | 0.12122 | 0.0 | 3.39 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.00442 | 0.00442 | 0.00442 | 0.0 | 0.12 Other | | 0.3563 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 624 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 : 719012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719012 -517.99454 -517.99454 1380077.1 2888846.1 419662.36 831722.94 -517.99454 0 719100 -528.08016 -528.08016 -51962.096 77046.615 -39583.083 -193349.82 -528.08016 0 719175 -528.09088 -528.09088 -85614.258 -67132.237 -28035.277 -161675.26 -528.09088 0 Loop time of 0.98485 on 1 procs for 163 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.994540304 -528.090879181 -528.090879181 Force two-norm initial, final = 2426.69 180.247 Force max component initial, final = 2284.85 128.06 Final line search alpha, max atom move = 3.81291e-08 4.88281e-06 Iterations, force evaluations = 163 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75834 | 0.75834 | 0.75834 | 0.0 | 77.00 Neigh | 0.090713 | 0.090713 | 0.090713 | 0.0 | 9.21 Comm | 0.031865 | 0.031865 | 0.031865 | 0.0 | 3.24 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 0.12 Other | | 0.1027 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 207 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 : 719175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719175 -526.20187 -526.20187 -72863.881 -39668.593 -23843.198 -155079.85 -526.20187 0 719200 -526.20188 -526.20188 -9803.012 -10462.977 -3047.1265 -15898.932 -526.20188 0 719300 -526.20233 -526.20233 -22780.021 -10777.37 -12579.728 -44982.965 -526.20233 0 719400 -526.20235 -526.20235 -23698.576 -7727.0721 -16308.752 -47059.905 -526.20235 0 719500 -526.20249 -526.20249 86.847097 -1569.7561 -3505.5188 5335.8163 -526.20249 0 719600 -526.20251 -526.20251 -9223.5525 -4121.5544 -8304.4005 -15244.702 -526.20251 0 719700 -526.20289 -526.20289 -1016.8624 -1710.2702 -3831.8292 2491.5123 -526.20289 0 719707 -526.20289 -526.20289 -18032.344 -8092.3702 -10930.817 -35073.845 -526.20289 0 Loop time of 3.74855 on 1 procs for 532 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.201866919 -526.202890097 -526.202890972 Force two-norm initial, final = 131.331 30.333 Force max component initial, final = 122.808 27.7662 Final line search alpha, max atom move = 5.87343e-07 1.63083e-05 Iterations, force evaluations = 532 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0356 | 3.0356 | 3.0356 | 0.0 | 80.98 Neigh | 0.1803 | 0.1803 | 0.1803 | 0.0 | 4.81 Comm | 0.13159 | 0.13159 | 0.13159 | 0.0 | 3.51 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.00 Modify | 0.0044889 | 0.0044889 | 0.0044889 | 0.0 | 0.12 Other | | 0.3964 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 474 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 : 719707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719707 -526.24015 -526.24015 -18235.252 -8188.1231 -11093.859 -35423.772 -526.24015 0 719800 -526.2402 -526.2402 -8540.5344 -3101.2758 -8441.2459 -14079.081 -526.2402 0 719900 -526.24023 -526.24023 -21084.74 -10092.413 -11380.063 -41781.746 -526.24023 0 720000 -526.24027 -526.24027 -7106.6521 -497.96885 -9821.9245 -11000.063 -526.24027 0 720100 -526.2403 -526.2403 -3489.2335 -2139.2075 -5305.8726 -3022.6203 -526.2403 0 720200 -526.24032 -526.24032 -11833.292 -11171.292 -2900.6046 -21427.978 -526.24032 0 720234 -526.24033 -526.24033 2062.9646 -9285.7475 6214.2612 9260.3802 -526.24033 0 Loop time of 3.70418 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.240154553 -526.240329975 -526.240330215 Force two-norm initial, final = 30.6435 15.4418 Force max component initial, final = 28.0444 7.3512 Final line search alpha, max atom move = 1.20194e-07 8.83568e-07 Iterations, force evaluations = 527 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9618 | 2.9618 | 2.9618 | 0.0 | 79.96 Neigh | 0.22009 | 0.22009 | 0.22009 | 0.0 | 5.94 Comm | 0.13197 | 0.13197 | 0.13197 | 0.0 | 3.56 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.0048501 | 0.0048501 | 0.0048501 | 0.0 | 0.13 Other | | 0.3854 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 562 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 : 720234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720234 -526.28263 -526.28263 1768.8477 -9461.342 6018.1253 8749.7599 -526.28263 0 720300 -526.28264 -526.28264 -266.21618 -2715.7101 -2285.4696 4202.5312 -526.28264 0 720400 -526.28273 -526.28273 -15155.029 -11645.86 -5085.2971 -28733.93 -526.28273 0 720500 -526.28276 -526.28276 -16174.195 -8533.5753 -8951.2402 -31037.769 -526.28276 0 720553 -526.28377 -526.28377 -8658.9229 -2999.6224 -7399.4063 -15577.74 -526.28377 0 Loop time of 2.20657 on 1 procs for 319 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.282632215 -526.283773183 -526.283773183 Force two-norm initial, final = 15.2817 14.1608 Force max component initial, final = 7.48999 12.327 Final line search alpha, max atom move = 9.90268e-08 1.2207e-06 Iterations, force evaluations = 319 6108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7823 | 1.7823 | 1.7823 | 0.0 | 80.77 Neigh | 0.10999 | 0.10999 | 0.10999 | 0.0 | 4.98 Comm | 0.078886 | 0.078886 | 0.078886 | 0.0 | 3.58 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.0029914 | 0.0029914 | 0.0029914 | 0.0 | 0.14 Other | | 0.2323 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 288 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 : 720553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720553 -526.32626 -526.32626 -8915.1382 -3066.3767 -7577.7658 -16101.272 -526.32626 0 720600 -526.32627 -526.32627 -18622.132 -6052.9637 -12269.793 -37543.64 -526.32627 0 720700 -526.32628 -526.32628 -7321.2033 -10965.917 1553.7748 -12551.468 -526.32628 0 720800 -526.32662 -526.32662 -23231.641 2272.4341 -23773.077 -48194.281 -526.32662 0 720900 -526.32663 -526.32663 -20997.228 -9123.8254 -10671.766 -43196.094 -526.32663 0 721000 -526.32668 -526.32668 -8774.5863 -3643.0121 -6411.9481 -16268.799 -526.32668 0 721071 -526.32668 -526.32668 -16600.17 -6855.5608 -9392.5573 -33552.393 -526.32668 0 Loop time of 3.73658 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 = max force evaluations Energy initial, next-to-last, final = -526.326263429 -526.32668182 -526.326681883 Force two-norm initial, final = 14.599 28.6021 Force max component initial, final = 12.7419 26.5478 Final line search alpha, max atom move = 1.22466e-06 3.25119e-05 Iterations, force evaluations = 518 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0152 | 3.0152 | 3.0152 | 0.0 | 80.70 Neigh | 0.18941 | 0.18941 | 0.18941 | 0.0 | 5.07 Comm | 0.13282 | 0.13282 | 0.13282 | 0.0 | 3.55 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.0050857 | 0.0050857 | 0.0050857 | 0.0 | 0.14 Other | | 0.3939 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 491 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 : 721071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721071 -526.9515 -526.9515 -498031.64 -289384.16 -64037.285 -1140673.5 -526.9515 0 721100 -528.28108 -528.28108 -389325.5 12727.863 -315373.87 -865330.51 -528.28108 0 721200 -528.28403 -528.28403 -14911.438 -3809.1224 -11526.242 -29398.951 -528.28403 0 721300 -528.28403 -528.28403 -8209.2838 -13293.262 3858.8122 -15193.402 -528.28403 0 721400 -528.28404 -528.28404 4764.629 -1690.2385 2008.8253 13975.3 -528.28404 0 721453 -528.28404 -528.28404 -17354.269 -13300.425 -3445.1702 -35317.21 -528.28404 0 Loop time of 2.62539 on 1 procs for 382 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 = -526.951495325 -528.284043818 -528.284043818 Force two-norm initial, final = 1372.37 30.3849 Force max component initial, final = 902.552 27.9435 Final line search alpha, max atom move = 8.02398e-08 2.24218e-06 Iterations, force evaluations = 382 7071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1072 | 2.1072 | 2.1072 | 0.0 | 80.26 Neigh | 0.14816 | 0.14816 | 0.14816 | 0.0 | 5.64 Comm | 0.093803 | 0.093803 | 0.093803 | 0.0 | 3.57 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.00 Modify | 0.0035119 | 0.0035119 | 0.0035119 | 0.0 | 0.13 Other | | 0.2726 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 382 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 : 721453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721453 -526.38361 -526.38361 -13378.404 -10556.027 -2764.0674 -26815.116 -526.38361 0 721500 -526.38362 -526.38362 -8787.5186 -3733.2926 -5925.6265 -16703.637 -526.38362 0 721600 -526.38362 -526.38362 -2656.7562 -3970.7422 -843.91007 -3155.6163 -526.38362 0 721700 -526.38363 -526.38363 -1085.9338 -3157.2776 -404.49547 303.97158 -526.38363 0 721800 -526.38372 -526.38372 -8578.9688 -6367.1876 -3021.4979 -16348.221 -526.38372 0 721892 -526.38374 -526.38374 -6543.2756 -7486.5963 -284.70788 -11858.523 -526.38374 0 Loop time of 3.2401 on 1 procs for 439 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -526.383614156 -526.383737084 -526.383737084 Force two-norm initial, final = 23.338 12.3553 Force max component initial, final = 21.2177 9.38274 Final line search alpha, max atom move = 1.53296e-08 1.43833e-07 Iterations, force evaluations = 439 8257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.568 | 2.568 | 2.568 | 0.0 | 79.26 Neigh | 0.21404 | 0.21404 | 0.21404 | 0.0 | 6.61 Comm | 0.11129 | 0.11129 | 0.11129 | 0.0 | 3.43 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.00 Modify | 0.0039904 | 0.0039904 | 0.0039904 | 0.0 | 0.12 Other | | 0.3426 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 550 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 : 721892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721892 -526.38689 -526.38689 -6380.1746 -7126.8408 -283.41738 -11730.266 -526.38689 0 721900 -526.38689 -526.38689 -8128.8496 -2640.0154 -6122.4376 -15624.096 -526.38689 0 722000 -526.38689 -526.38689 -8927.8369 -4761.8899 -4638.5734 -17383.047 -526.38689 0 722021 -526.3869 -526.3869 -8162.6031 -2643.4384 -6137.651 -15706.72 -526.3869 0 Loop time of 0.887359 on 1 procs for 129 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.38688793 -526.386895368 -526.386895368 Force two-norm initial, final = 12.1401 13.7848 Force max component initial, final = 9.28129 12.4275 Final line search alpha, max atom move = 9.82255e-08 1.2207e-06 Iterations, force evaluations = 129 2555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71422 | 0.71422 | 0.71422 | 0.0 | 80.49 Neigh | 0.050192 | 0.050192 | 0.050192 | 0.0 | 5.66 Comm | 0.031499 | 0.031499 | 0.031499 | 0.0 | 3.55 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.13 Other | | 0.09024 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 133 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 : 722021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722021 -526.36755 -526.36755 -7981.9763 -2354.1909 -6153.3067 -15438.431 -526.36755 0 722100 -526.36755 -526.36755 -6833.9976 -786.68402 -6799.2017 -12916.107 -526.36755 0 722138 -526.36755 -526.36755 -8230.5578 -2773.5854 -5925.615 -15992.473 -526.36755 0 Loop time of 0.857452 on 1 procs for 117 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 = -526.36754507 -526.367550489 -526.367550489 Force two-norm initial, final = 13.5573 13.9266 Force max component initial, final = 12.2153 12.6536 Final line search alpha, max atom move = 9.64708e-08 1.2207e-06 Iterations, force evaluations = 117 2335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67949 | 0.67949 | 0.67949 | 0.0 | 79.25 Neigh | 0.054549 | 0.054549 | 0.054549 | 0.0 | 6.36 Comm | 0.030566 | 0.030566 | 0.030566 | 0.0 | 3.56 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.13 Other | | 0.09168 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 144 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 : 722138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722138 -526.32208 -526.32208 -81795.7 -33718.432 -28454.858 -183213.81 -526.32208 0 722200 -526.33251 -526.33251 -1636.4854 18022.922 -21437.169 -1495.2095 -526.33251 0 722300 -526.33272 -526.33272 -18725.503 -16513.5 -562.19577 -39100.812 -526.33272 0 722400 -526.33325 -526.33325 -29371.592 -15513.089 -10117.638 -62484.047 -526.33325 0 722500 -526.33342 -526.33342 -7770.0222 -156.90901 -8349.848 -14803.309 -526.33342 0 722600 -526.3338 -526.3338 -2771.7912 -2203.5247 -2148.1285 -3963.7204 -526.3338 0 722669 -526.3338 -526.3338 -2508.5682 453.62615 -4586.5777 -3392.753 -526.3338 0 Loop time of 3.61167 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 = max force evaluations Energy initial, next-to-last, final = -526.32208344 -526.333800172 -526.33380026 Force two-norm initial, final = 158.83 5.41064 Force max component initial, final = 144.963 3.62883 Final line search alpha, max atom move = 4.06628e-08 1.47558e-07 Iterations, force evaluations = 531 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.886 | 2.886 | 2.886 | 0.0 | 79.91 Neigh | 0.21143 | 0.21143 | 0.21143 | 0.0 | 5.85 Comm | 0.13042 | 0.13042 | 0.13042 | 0.0 | 3.61 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.00 Modify | 0.0048602 | 0.0048602 | 0.0048602 | 0.0 | 0.13 Other | | 0.3789 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 554 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 : 722669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722669 -526.30216 -526.30216 -13562131 -18991159 -13459602 -8235632.4 -526.30216 0 722700 -527.37656 -527.37656 -66024.442 43526.77 -27757.321 -213842.78 -527.37656 0 722798 -527.37678 -527.37678 -25518.365 -5493.3885 -12530.197 -58531.509 -527.37678 0 Loop time of 0.753668 on 1 procs for 129 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.302164588 -527.376778856 -527.376778856 Force two-norm initial, final = 19926.7 53.0886 Force max component initial, final = 15025.1 46.2991 Final line search alpha, max atom move = 5.27312e-08 2.44141e-06 Iterations, force evaluations = 129 2235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59453 | 0.59453 | 0.59453 | 0.0 | 78.88 Neigh | 0.057296 | 0.057296 | 0.057296 | 0.0 | 7.60 Comm | 0.027071 | 0.027071 | 0.027071 | 0.0 | 3.59 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.12 Other | | 0.07384 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 169 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722798 -526.16007 -526.16007 -27641.403 -8723.7719 -14840.373 -59360.063 -526.16007 0 722800 -526.16007 -526.16007 -2474.9638 350.89416 -3993.7197 -3782.0659 -526.16007 0 722900 -526.16008 -526.16008 -1363.5629 -1168.932 -1585.1583 -1336.5985 -526.16008 0 723000 -526.16008 -526.16008 -2439.7057 -2223.2315 -1376.4799 -3719.4057 -526.16008 0 723006 -526.16008 -526.16008 -2415.0306 -2214.0049 -1366.1725 -3664.9145 -526.16008 0 Loop time of 1.48622 on 1 procs for 208 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.160070153 -526.160084895 -526.160084895 Force two-norm initial, final = 49.9962 3.69781 Force max component initial, final = 46.9559 2.89905 Final line search alpha, max atom move = 2.10535e-07 6.1035e-07 Iterations, force evaluations = 208 4199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1854 | 1.1854 | 1.1854 | 0.0 | 79.76 Neigh | 0.093841 | 0.093841 | 0.093841 | 0.0 | 6.31 Comm | 0.053049 | 0.053049 | 0.053049 | 0.0 | 3.57 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.0018566 | 0.0018566 | 0.0018566 | 0.0 | 0.12 Other | | 0.1521 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 256 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 : 723006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723006 -526.04833 -526.04833 -2078.0798 -2163.9854 -1343.831 -2726.4229 -526.04833 0 723028 -526.04833 -526.04833 -5649.9523 313.86597 -6624.2735 -10639.449 -526.04833 0 Loop time of 0.146193 on 1 procs for 22 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 = -526.048331468 -526.048331565 -526.048331565 Force two-norm initial, final = 3.08302 10.9722 Force max component initial, final = 2.15668 8.4161 Final line search alpha, max atom move = 1.45044e-07 1.2207e-06 Iterations, force evaluations = 22 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11278 | 0.11278 | 0.11278 | 0.0 | 77.15 Neigh | 0.013642 | 0.013642 | 0.013642 | 0.0 | 9.33 Comm | 0.0053685 | 0.0053685 | 0.0053685 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.13 Other | | 0.01421 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 40 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 : 723028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723028 -525.92201 -525.92201 -5330.68 225.74406 -6617.2046 -9600.5794 -525.92201 0 723100 -525.92203 -525.92203 -7777.3321 -1546.314 -6743.1892 -15042.493 -525.92203 0 723200 -525.92203 -525.92203 -659.9961 -1995.5794 -666.31559 681.90668 -525.92203 0 723300 -525.92206 -525.92206 -7502.7199 -1213.2374 -6785.2325 -14509.69 -525.92206 0 723400 -525.92206 -525.92206 -7565.8198 1730.4253 -9748.5633 -14679.322 -525.92206 0 723500 -525.92207 -525.92207 -953.61009 -1049.8437 -1761.189 -49.797562 -525.92207 0 723534 -525.92207 -525.92207 2947.797 20.040194 262.28825 8561.0626 -525.92207 0 Loop time of 3.58399 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.922005007 -525.922068521 -525.922068552 Force two-norm initial, final = 10.3493 7.12706 Force max component initial, final = 7.59433 6.77173 Final line search alpha, max atom move = 2.12705e-06 1.44038e-05 Iterations, force evaluations = 506 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8584 | 2.8584 | 2.8584 | 0.0 | 79.75 Neigh | 0.22485 | 0.22485 | 0.22485 | 0.0 | 6.27 Comm | 0.12803 | 0.12803 | 0.12803 | 0.0 | 3.57 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.0047231 | 0.0047231 | 0.0047231 | 0.0 | 0.13 Other | | 0.3679 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 611 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 : 723534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723534 -525.78412 -525.78412 3183.8434 -281.66018 225.7226 9607.4678 -525.78412 0 723600 -525.78414 -525.78414 -670.05582 -1025.9235 -2038.212 1053.968 -525.78414 0 723700 -525.78416 -525.78416 -2452.3131 -1605.9966 -2839.5065 -2911.4362 -525.78416 0 723800 -525.78424 -525.78424 400.71187 -2542.8537 511.19217 3233.7972 -525.78424 0 723897 -525.78424 -525.78424 -2707.4534 -1951.0629 -2519.8047 -3651.4925 -525.78424 0 Loop time of 2.6787 on 1 procs for 363 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 = -525.784120942 -525.784243573 -525.784243573 Force two-norm initial, final = 7.93326 3.91619 Force max component initial, final = 7.59947 2.88809 Final line search alpha, max atom move = 2.11334e-07 6.10351e-07 Iterations, force evaluations = 363 7132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1332 | 2.1332 | 2.1332 | 0.0 | 79.64 Neigh | 0.16874 | 0.16874 | 0.16874 | 0.0 | 6.30 Comm | 0.095764 | 0.095764 | 0.095764 | 0.0 | 3.58 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.0035169 | 0.0035169 | 0.0035169 | 0.0 | 0.13 Other | | 0.2774 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 435 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 : 723897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723897 -526.89872 -526.89872 10050130 3255780.6 20839329 6055280.6 -526.89872 0 723900 -527.48598 -527.48598 -4268545.5 701236.32 -3869138.9 -9637733.9 -527.48598 0 724000 -527.56531 -527.56531 1775.9902 -1927.6542 16779.765 -9524.1407 -527.56531 0 724100 -527.56548 -527.56548 -10370.131 -2184.4647 -15007.113 -13918.816 -527.56548 0 724191 -527.56548 -527.56548 -5465.6461 -2385.2813 -368.9728 -13642.684 -527.56548 0 Loop time of 2.10751 on 1 procs for 294 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 = -526.898724403 -527.565484634 -527.565484634 Force two-norm initial, final = 17502 11.8723 Force max component initial, final = 16482.7 10.7921 Final line search alpha, max atom move = 1.1311e-07 1.2207e-06 Iterations, force evaluations = 294 5255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6584 | 1.6584 | 1.6584 | 0.0 | 78.69 Neigh | 0.16512 | 0.16512 | 0.16512 | 0.0 | 7.83 Comm | 0.073968 | 0.073968 | 0.073968 | 0.0 | 3.51 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.0026159 | 0.0026159 | 0.0026159 | 0.0 | 0.12 Other | | 0.2074 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 410 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 : 724191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724191 -517.6828 -517.6828 12458588 13089762 21065882 3220120.9 -517.6828 0 724200 -521.39648 -521.39648 -4738082.9 -5199855.3 6316085.4 -15330479 -521.39648 0 724300 -523.18658 -523.18658 -53529.767 7605.0174 -18376.547 -149817.77 -523.18658 0 724400 -523.1913 -523.1913 -16687.473 -8605.7941 -13408.038 -28048.588 -523.1913 0 724500 -523.19174 -523.19174 -94840.568 -38415.907 -32055.804 -214049.99 -523.19174 0 724600 -523.19182 -523.19182 -36747.606 -14049.063 -17732.885 -78460.87 -523.19182 0 724686 -523.19186 -523.19186 -10473.206 -9538.3582 13525.407 -35406.666 -523.19186 0 Loop time of 3.07576 on 1 procs for 495 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 = -517.682798784 -523.191855851 -523.191855851 Force two-norm initial, final = 20419.3 33.645 Force max component initial, final = 16663.9 28.0142 Final line search alpha, max atom move = 8.7149e-08 2.44141e-06 Iterations, force evaluations = 495 8559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4292 | 2.4292 | 2.4292 | 0.0 | 78.98 Neigh | 0.23277 | 0.23277 | 0.23277 | 0.0 | 7.57 Comm | 0.1089 | 0.1089 | 0.1089 | 0.0 | 3.54 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.0038328 | 0.0038328 | 0.0038328 | 0.0 | 0.12 Other | | 0.3009 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 632 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 : 724686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724686 -523.79644 -523.79644 19002010 2659691.1 11612152 42734188 -523.79644 0 724700 -527.25609 -527.25609 1333377.6 386833.64 585012.17 3028286.9 -527.25609 0 724800 -527.284 -527.284 -3408.8395 -3632.8107 -4074.651 -2519.0567 -527.284 0 724900 -527.28406 -527.28406 -24042.026 12403.121 -35563.324 -48965.876 -527.28406 0 725000 -527.28423 -527.28423 -1158.1965 -2543.6758 -3122.8385 2191.9249 -527.28423 0 725100 -527.28425 -527.28425 -4648.0738 -3219.5379 -5154.7719 -5569.9117 -527.28425 0 725200 -527.28427 -527.28427 -1119.8869 -6326.6041 625.67807 2341.2654 -527.28427 0 725232 -527.28427 -527.28427 -3120.2757 -5868.0336 -1367.9894 -2124.8042 -527.28427 0 Loop time of 3.3475 on 1 procs for 546 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.796441342 -527.284274885 -527.284274928 Force two-norm initial, final = 36300.4 5.61452 Force max component initial, final = 33809.4 4.64267 Final line search alpha, max atom move = 6.02614e-08 2.79774e-07 Iterations, force evaluations = 546 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6803 | 2.6803 | 2.6803 | 0.0 | 80.07 Neigh | 0.21271 | 0.21271 | 0.21271 | 0.0 | 6.35 Comm | 0.11748 | 0.11748 | 0.11748 | 0.0 | 3.51 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.00 Modify | 0.0043766 | 0.0043766 | 0.0043766 | 0.0 | 0.13 Other | | 0.3325 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 554 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 : 725232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725232 -525.24245 -525.24245 -2683.1383 -5595.6103 -1157.6784 -1296.1262 -525.24245 0 725300 -525.24265 -525.24265 -52877.081 -20578.333 -25694.726 -112358.18 -525.24265 0 725400 -525.24293 -525.24293 -4042.6746 -5866.9011 -1482.5251 -4778.5975 -525.24293 0 725500 -525.24318 -525.24318 -31230.396 -4110.2242 -24464.003 -65116.96 -525.24318 0 725600 -525.24325 -525.24325 -2899.6871 -481.26163 -5646.8564 -2570.9433 -525.24325 0 725700 -525.24332 -525.24332 -9154.2437 303.63042 -11308.643 -16457.718 -525.24332 0 725783 -525.24342 -525.24342 -39149.859 24688.734 -59225.12 -82913.192 -525.24342 0 Loop time of 3.27441 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.242453726 -525.243412589 -525.243417946 Force two-norm initial, final = 5.32848 93.1284 Force max component initial, final = 4.42679 65.5729 Final line search alpha, max atom move = 1.81369e-08 1.18929e-06 Iterations, force evaluations = 551 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6591 | 2.6591 | 2.6591 | 0.0 | 81.21 Neigh | 0.16243 | 0.16243 | 0.16243 | 0.0 | 4.96 Comm | 0.11512 | 0.11512 | 0.11512 | 0.0 | 3.52 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.00 Modify | 0.0042703 | 0.0042703 | 0.0042703 | 0.0 | 0.13 Other | | 0.3334 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 460 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 : 725783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725783 -525.15165 -525.15165 -38808.133 24870.627 -59201.165 -82093.862 -525.15165 0 725800 -525.15169 -525.15169 -17891.603 -8699.5203 -9149.4471 -35825.843 -525.15169 0 725900 -525.15177 -525.15177 -37488.44 -17606.935 -15684.105 -79174.28 -525.15177 0 726000 -525.15183 -525.15183 7468.9398 13233.019 -10860.669 20034.47 -525.15183 0 726100 -525.15189 -525.15189 -21655.342 -6401.4162 -14235.655 -44328.955 -525.15189 0 726200 -525.15237 -525.15237 -6424.544 -6584.4585 -1537.2163 -11151.957 -525.15237 0 726300 -525.15247 -525.15247 -1171.8886 -269.6338 -3596.736 350.70393 -525.15247 0 726327 -525.15252 -525.15252 -28632.372 -1521.9653 -24008.351 -60366.801 -525.15252 0 Loop time of 3.18269 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 = max force evaluations Energy initial, next-to-last, final = -525.151652554 -525.15251724 -525.152517478 Force two-norm initial, final = 92.6979 53.9162 Force max component initial, final = 64.929 47.7324 Final line search alpha, max atom move = 5.19462e-08 2.47952e-06 Iterations, force evaluations = 544 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6045 | 2.6045 | 2.6045 | 0.0 | 81.83 Neigh | 0.14022 | 0.14022 | 0.14022 | 0.0 | 4.41 Comm | 0.11125 | 0.11125 | 0.11125 | 0.0 | 3.50 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.0042543 | 0.0042543 | 0.0042543 | 0.0 | 0.13 Other | | 0.3224 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 414 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 : 726327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726327 -525.0923 -525.0923 -28428.161 -1418.0778 -24039.493 -59826.913 -525.0923 0 726384 -525.09238 -525.09238 -6627.761 -3744.7183 -4411.8155 -11726.749 -525.09238 0 Loop time of 0.307947 on 1 procs for 57 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 = -525.092297764 -525.092381981 -525.092381981 Force two-norm initial, final = 53.5538 11.0026 Force max component initial, final = 47.3081 9.27271 Final line search alpha, max atom move = 1.20794e-08 1.12008e-07 Iterations, force evaluations = 57 1053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25626 | 0.25626 | 0.25626 | 0.0 | 83.21 Neigh | 0.010246 | 0.010246 | 0.010246 | 0.0 | 3.33 Comm | 0.010519 | 0.010519 | 0.010519 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.14 Other | | 0.03048 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 32 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726384 -525.06339 -525.06339 -6594.5618 -3819.2693 -4455.6305 -11508.786 -525.06339 0 726400 -525.06339 -525.06339 -18362.258 -5810.3011 -11768.793 -37507.679 -525.06339 0 726500 -525.06346 -525.06346 -9250.1487 184.90688 -10483.792 -17451.561 -525.06346 0 726600 -525.06374 -525.06374 -35873.242 -4935.3478 -26190.984 -76493.394 -525.06374 0 726700 -525.06493 -525.06493 -3435.5701 -4182.276 -235.53849 -5888.8959 -525.06493 0 726800 -525.06508 -525.06508 -16524.638 -8335.6649 -6339.6986 -34898.549 -525.06508 0 726900 -525.06511 -525.06511 8567.0144 838.09517 4353.2233 20509.725 -525.06511 0 726904 -525.06511 -525.06511 -7725.4373 -5006.9448 -2685.5777 -15483.789 -525.06511 0 Loop time of 3.23439 on 1 procs for 520 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.063388438 -525.065105418 -525.065105418 Force two-norm initial, final = 10.9002 13.7976 Force max component initial, final = 9.1004 12.2377 Final line search alpha, max atom move = 9.95994e-08 1.21887e-06 Iterations, force evaluations = 520 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6106 | 2.6106 | 2.6106 | 0.0 | 80.71 Neigh | 0.18897 | 0.18897 | 0.18897 | 0.0 | 5.84 Comm | 0.11346 | 0.11346 | 0.11346 | 0.0 | 3.51 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.0042834 | 0.0042834 | 0.0042834 | 0.0 | 0.13 Other | | 0.317 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 547 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 : 726904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726904 -525.06696 -525.06696 -7732.9558 -4979.0896 -2706.4626 -15513.315 -525.06696 0 726989 -525.06884 -525.06884 -1676.4806 70.291057 -1660.5001 -3439.2329 -525.06884 0 Loop time of 0.540954 on 1 procs for 85 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 = -525.066960297 -525.068842922 -525.068842922 Force two-norm initial, final = 13.8143 4.15387 Force max component initial, final = 12.2624 2.71736 Final line search alpha, max atom move = 2.24611e-07 6.1035e-07 Iterations, force evaluations = 85 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43187 | 0.43187 | 0.43187 | 0.0 | 79.84 Neigh | 0.035929 | 0.035929 | 0.035929 | 0.0 | 6.64 Comm | 0.019177 | 0.019177 | 0.019177 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.13 Other | | 0.05327 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 101 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 : 726989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726989 -525.10147 -525.10147 -1736.3746 170.56176 -1661.213 -3718.4726 -525.10147 0 727000 -525.10148 -525.10148 4492.5265 -6793.9966 10210.625 10060.951 -525.10148 0 727100 -525.10273 -525.10273 -1548.6974 -96.075271 -1211.0718 -3338.9452 -525.10273 0 727184 -525.10274 -525.10274 -1175.402 -298.79325 -713.72143 -2513.6913 -525.10274 0 Loop time of 1.6783 on 1 procs for 195 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.101474799 -525.102736567 -525.102736567 Force two-norm initial, final = 4.25783 3.27797 Force max component initial, final = 2.93835 1.9863 Final line search alpha, max atom move = 3.07281e-07 6.10351e-07 Iterations, force evaluations = 195 3828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3198 | 1.3198 | 1.3198 | 0.0 | 78.64 Neigh | 0.14536 | 0.14536 | 0.14536 | 0.0 | 8.66 Comm | 0.060006 | 0.060006 | 0.060006 | 0.0 | 3.58 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.0016644 | 0.0016644 | 0.0016644 | 0.0 | 0.10 Other | | 0.1514 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 324 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 : 727184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727184 -525.16714 -525.16714 -1414.6664 -400.26478 -735.58122 -3108.1532 -525.16714 0 727200 -525.16714 -525.16714 -2647.3607 -3555.8426 1442.378 -5828.6177 -525.16714 0 727300 -525.16715 -525.16715 -6447.0963 -4303.9604 -814.16991 -14223.158 -525.16715 0 727302 -525.16715 -525.16715 -6446.9902 -4303.9209 -814.12556 -14222.924 -525.16715 0 Loop time of 0.960351 on 1 procs for 118 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.167142055 -525.16714969 -525.16714969 Force two-norm initial, final = 3.48164 12.4481 Force max component initial, final = 2.45613 11.2393 Final line search alpha, max atom move = 1.0861e-07 1.2207e-06 Iterations, force evaluations = 118 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75719 | 0.75719 | 0.75719 | 0.0 | 78.84 Neigh | 0.055611 | 0.055611 | 0.055611 | 0.0 | 5.79 Comm | 0.030243 | 0.030243 | 0.030243 | 0.0 | 3.15 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.12 Other | | 0.1161 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 150 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727302 -525.26311 -525.26311 -6789.3034 -4417.0065 -893.6709 -15057.233 -525.26311 0 727400 -525.26318 -525.26318 -1539.5686 1252.2463 -2411.5381 -3459.4139 -525.26318 0 727443 -525.26319 -525.26319 -1611.2699 897.19181 -2114.8349 -3616.1665 -525.26319 0 Loop time of 1.06268 on 1 procs for 141 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.26311453 -525.263186809 -525.263186809 Force two-norm initial, final = 13.0356 4.32321 Force max component initial, final = 11.8986 2.85758 Final line search alpha, max atom move = 2.1359e-07 6.10351e-07 Iterations, force evaluations = 141 2794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84122 | 0.84122 | 0.84122 | 0.0 | 79.16 Neigh | 0.080697 | 0.080697 | 0.080697 | 0.0 | 7.59 Comm | 0.033775 | 0.033775 | 0.033775 | 0.0 | 3.18 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.11 Other | | 0.1058 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 183 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727443 -525.38445 -525.38445 -1940.3659 970.71379 -2215.0326 -4576.779 -525.38445 0 727500 -525.38446 -525.38446 -1731.2903 -233.9066 -852.69453 -4107.2697 -525.38446 0 727600 -525.38447 -525.38447 -1764.2212 104.27481 -1218.623 -4178.3155 -525.38447 0 727700 -525.38447 -525.38447 -1793.8375 518.14849 -1658.3092 -4241.3516 -525.38447 0 727744 -525.38458 -525.38458 -5360.2924 -1795.7294 -2207.3543 -12077.794 -525.38458 0 Loop time of 2.32658 on 1 procs for 301 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.384446911 -525.384577699 -525.384577699 Force two-norm initial, final = 4.79354 12.6297 Force max component initial, final = 3.61669 9.54435 Final line search alpha, max atom move = 1.27898e-07 1.2207e-06 Iterations, force evaluations = 301 5841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8411 | 1.8411 | 1.8411 | 0.0 | 79.14 Neigh | 0.19168 | 0.19168 | 0.19168 | 0.0 | 8.24 Comm | 0.092774 | 0.092774 | 0.092774 | 0.0 | 3.99 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.0026178 | 0.0026178 | 0.0026178 | 0.0 | 0.11 Other | | 0.1983 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 460 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 : 727744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727744 -524.6893 -524.6893 -19849278 -17839636 -30099582 -11608615 -524.6893 0 727800 -527.51147 -527.51147 4065.1536 87824.398 114728.34 -190357.28 -527.51147 0 727900 -527.51872 -527.51872 -224335.97 -57882.707 -14748.401 -600376.81 -527.51872 0 727987 -527.51962 -527.51962 -103188.92 -31617.798 -26249.456 -251699.51 -527.51962 0 Loop time of 1.63448 on 1 procs for 243 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.689302681 -527.519624931 -527.519624931 Force two-norm initial, final = 29806 205.076 Force max component initial, final = 23785.9 198.874 Final line search alpha, max atom move = 2.45523e-08 4.88281e-06 Iterations, force evaluations = 243 3949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2433 | 1.2433 | 1.2433 | 0.0 | 76.06 Neigh | 0.14646 | 0.14646 | 0.14646 | 0.0 | 8.96 Comm | 0.06861 | 0.06861 | 0.06861 | 0.0 | 4.20 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.01412 | 0.01412 | 0.01412 | 0.0 | 0.86 Other | | 0.162 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 366 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 : 727987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727987 -516.50447 -516.50447 -14120828 -37027879 3336027.4 -8670631.5 -516.50447 0 728000 -523.90702 -523.90702 569909.08 -11135707 -2334383.6 15179818 -523.90702 0 728100 -528.56962 -528.56962 1933722 766500.52 2233505.3 2801160.1 -528.56962 0 728200 -528.61445 -528.61445 -12126.834 -3771.1486 14603.543 -47212.895 -528.61445 0 728300 -528.61466 -528.61466 -2820.429 -2273.0497 -1627.2972 -4560.9402 -528.61466 0 728400 -528.61467 -528.61467 1707.5631 406.97744 2067.602 2648.11 -528.61467 0 728500 -528.61469 -528.61469 341.0079 -1392.9101 2959.5431 -543.60934 -528.61469 0 728547 -528.61469 -528.61469 935.03053 301.4968 -268.0752 2771.67 -528.61469 0 Loop time of 5.37896 on 1 procs for 560 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -516.504465031 -528.614690882 -528.614690889 Force two-norm initial, final = 30783.5 2.83781 Force max component initial, final = 29257 2.19037 Final line search alpha, max atom move = 8.20652e-07 1.79753e-06 Iterations, force evaluations = 560 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2198 | 4.2198 | 4.2198 | 0.0 | 78.45 Neigh | 0.3595 | 0.3595 | 0.3595 | 0.0 | 6.68 Comm | 0.21109 | 0.21109 | 0.21109 | 0.0 | 3.92 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.0049579 | 0.0049579 | 0.0049579 | 0.0 | 0.09 Other | | 0.5835 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 658 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 : 728547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728547 -525.81518 -525.81518 1908.9302 -4536.7827 7701.4691 2562.1041 -525.81518 0 728573 -525.81518 -525.81518 -5990.8778 -1165.3204 -1892.5964 -14914.717 -525.81518 0 Loop time of 0.281487 on 1 procs for 26 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -525.815183255 -525.815183908 -525.815183908 Force two-norm initial, final = 7.42706 12.1751 Force max component initial, final = 6.08608 11.7863 Final line search alpha, max atom move = 1.048e-07 1.23521e-06 Iterations, force evaluations = 26 521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23127 | 0.23127 | 0.23127 | 0.0 | 82.16 Neigh | 0.027726 | 0.027726 | 0.027726 | 0.0 | 9.85 Comm | 0.0060472 | 0.0060472 | 0.0060472 | 0.0 | 2.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.08 Other | | 0.01621 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 36 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 : 728573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728573 -525.95225 -525.95225 -6409.8369 -941.66595 -1901.311 -16386.534 -525.95225 0 728600 -525.95225 -525.95225 1085.2428 2202.017 879.42223 174.28933 -525.95225 0 728628 -525.95225 -525.95225 -6081.236 193.85711 -2774.8649 -15662.7 -525.95225 0 Loop time of 0.379275 on 1 procs for 55 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 = -525.952246126 -525.952247994 -525.952247994 Force two-norm initial, final = 13.2894 12.8427 Force max component initial, final = 12.9495 12.3775 Final line search alpha, max atom move = 9.86229e-08 1.2207e-06 Iterations, force evaluations = 55 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29958 | 0.29958 | 0.29958 | 0.0 | 78.99 Neigh | 0.026119 | 0.026119 | 0.026119 | 0.0 | 6.89 Comm | 0.014345 | 0.014345 | 0.014345 | 0.0 | 3.78 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.12 Other | | 0.03874 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 74 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 : 728628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728628 -526.07603 -526.07603 -6679.2773 124.49789 -2820.1497 -17342.18 -526.07603 0 728674 -526.07603 -526.07603 -4357.7713 -5409.7647 4508.5513 -12172.101 -526.07603 0 Loop time of 0.616795 on 1 procs for 46 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.076025722 -526.076026241 -526.076026241 Force two-norm initial, final = 14.1372 13.1343 Force max component initial, final = 13.7047 9.61901 Final line search alpha, max atom move = 1.26905e-07 1.2207e-06 Iterations, force evaluations = 46 921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47972 | 0.47972 | 0.47972 | 0.0 | 77.78 Neigh | 0.077738 | 0.077738 | 0.077738 | 0.0 | 12.60 Comm | 0.012661 | 0.012661 | 0.012661 | 0.0 | 2.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.07 Other | | 0.04624 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 82 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 : 728674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728674 -526.18433 -526.18433 -5321.8044 -5853.625 4462.5387 -14574.327 -526.18433 0 728700 -526.18433 -526.18433 -2923.6611 -4897.4285 5402.5375 -9276.0924 -526.18433 0 728800 -526.18434 -526.18434 -6153.4454 -2591.2651 555.28798 -16424.359 -526.18434 0 728900 -526.18434 -526.18434 -18595.518 -1468.6437 -10371.98 -43945.931 -526.18434 0 728919 -526.18435 -526.18435 -5482.9454 284.52077 -1779.1139 -14954.243 -526.18435 0 Loop time of 2.35183 on 1 procs for 245 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.184333981 -526.184345874 -526.184345874 Force two-norm initial, final = 14.6974 12.0541 Force max component initial, final = 11.5174 11.8177 Final line search alpha, max atom move = 1.03295e-07 1.2207e-06 Iterations, force evaluations = 245 4802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8102 | 1.8102 | 1.8102 | 0.0 | 76.97 Neigh | 0.1959 | 0.1959 | 0.1959 | 0.0 | 8.33 Comm | 0.11544 | 0.11544 | 0.11544 | 0.0 | 4.91 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.0023053 | 0.0023053 | 0.0023053 | 0.0 | 0.10 Other | | 0.2279 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 428 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 : 728919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728919 -524.74215 -524.74215 -19702679 -27298101 -19513955 -12295981 -524.74215 0 729000 -527.31767 -527.31767 -63.233977 489.59499 347.34545 -1026.6424 -527.31767 0 729093 -527.31768 -527.31768 -8705.316 -5711.1916 -3780.5334 -16624.223 -527.31768 0 Loop time of 1.23481 on 1 procs for 174 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 = -524.742154756 -527.317682535 -527.317682535 Force two-norm initial, final = 28920 14.4138 Force max component initial, final = 21572.4 13.1335 Final line search alpha, max atom move = 9.29453e-08 1.2207e-06 Iterations, force evaluations = 174 3335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96139 | 0.96139 | 0.96139 | 0.0 | 77.86 Neigh | 0.096128 | 0.096128 | 0.096128 | 0.0 | 7.78 Comm | 0.046454 | 0.046454 | 0.046454 | 0.0 | 3.76 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.0015767 | 0.0015767 | 0.0015767 | 0.0 | 0.13 Other | | 0.1292 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 254 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 : 729093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729093 -526.33837 -526.33837 -4989.2028 -239.62027 395.89177 -15123.88 -526.33837 0 729100 -526.33837 -526.33837 -4628.7329 -107.45956 548.59948 -14327.339 -526.33837 0 729200 -526.33839 -526.33839 -4989.0043 -923.31729 1061.9766 -15105.672 -526.33839 0 729257 -526.33839 -526.33839 -3195.5416 2209.1424 -641.59284 -11154.174 -526.33839 0 Loop time of 1.31294 on 1 procs for 164 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.338372866 -526.338391564 -526.338391564 Force two-norm initial, final = 12.0911 9.27051 Force max component initial, final = 11.9487 8.81248 Final line search alpha, max atom move = 1.38519e-07 1.2207e-06 Iterations, force evaluations = 164 3138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.009 | 1.009 | 1.009 | 0.0 | 76.85 Neigh | 0.10218 | 0.10218 | 0.10218 | 0.0 | 7.78 Comm | 0.052894 | 0.052894 | 0.052894 | 0.0 | 4.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.0014601 | 0.0014601 | 0.0014601 | 0.0 | 0.11 Other | | 0.1473 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 256 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 : 729257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729257 -526.37802 -526.37802 -3553.4892 1927.0912 -589.04249 -11998.516 -526.37802 0 729300 -526.37802 -526.37802 3084.798 2333.6612 4236.185 2684.5477 -526.37802 0 729392 -526.37845 -526.37845 -3932.3548 -27.968724 696.72082 -12465.816 -526.37845 0 Loop time of 0.982248 on 1 procs for 135 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.378023867 -526.378446899 -526.378446899 Force two-norm initial, final = 9.89036 10.0153 Force max component initial, final = 9.47954 9.84991 Final line search alpha, max atom move = 1.23925e-07 1.22065e-06 Iterations, force evaluations = 135 2575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78462 | 0.78462 | 0.78462 | 0.0 | 79.88 Neigh | 0.07076 | 0.07076 | 0.07076 | 0.0 | 7.20 Comm | 0.031124 | 0.031124 | 0.031124 | 0.0 | 3.17 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.10 Other | | 0.0947 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 218 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 : 729392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729392 -526.39339 -526.39339 -4232.8916 -412.30457 708.34157 -12994.712 -526.39339 0 729400 -526.39339 -526.39339 -3814.4126 -258.32953 885.11549 -12070.024 -526.39339 0 729409 -526.39339 -526.39339 -3810.7156 -256.96836 886.67631 -12061.855 -526.39339 0 Loop time of 0.102568 on 1 procs for 17 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 = -526.393390887 -526.393390892 -526.393390892 Force two-norm initial, final = 10.4459 9.72351 Force max component initial, final = 10.2675 9.5304 Final line search alpha, max atom move = 1.28085e-07 1.2207e-06 Iterations, force evaluations = 17 310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077389 | 0.077389 | 0.077389 | 0.0 | 75.45 Neigh | 0.010849 | 0.010849 | 0.010849 | 0.0 | 10.58 Comm | 0.0038652 | 0.0038652 | 0.0038652 | 0.0 | 3.77 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.12 Other | | 0.01033 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 34 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 : 729409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729409 -526.38706 -526.38706 -4000.5121 -649.24056 905.60196 -12257.898 -526.38706 0 729500 -526.38711 -526.38711 1264.1792 4288.2818 96.64171 -592.38581 -526.38711 0 729589 -526.38715 -526.38715 -5126.8697 -135.12223 -567.19647 -14678.29 -526.38715 0 Loop time of 1.57367 on 1 procs for 180 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.38706007 -526.387150334 -526.387150334 Force two-norm initial, final = 9.8926 11.7459 Force max component initial, final = 9.6853 11.598 Final line search alpha, max atom move = 1.05251e-07 1.2207e-06 Iterations, force evaluations = 180 3403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.235 | 1.235 | 1.235 | 0.0 | 78.48 Neigh | 0.13435 | 0.13435 | 0.13435 | 0.0 | 8.54 Comm | 0.05317 | 0.05317 | 0.05317 | 0.0 | 3.38 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0016491 | 0.0016491 | 0.0016491 | 0.0 | 0.10 Other | | 0.1495 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 239 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 : 729589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729589 -526.36345 -526.36345 -5147.722 -423.37378 -486.78166 -14533.01 -526.36345 0 729600 -526.36346 -526.36346 -25862.717 -16789.264 -537.80726 -60261.078 -526.36346 0 729700 -526.36347 -526.36347 -5239.6192 -576.88195 -426.86162 -14715.114 -526.36347 0 729800 -526.36375 -526.36375 -4249.8927 7314.9333 -7729.9182 -12334.693 -526.36375 0 729900 -526.36377 -526.36377 -76532.751 -1379.663 -56119.113 -172099.48 -526.36377 0 730000 -526.36379 -526.36379 4319.2366 3894.6664 2418.1179 6644.9255 -526.36379 0 730008 -526.36379 -526.36379 -5657.1926 -3055.0546 1459.0303 -15375.553 -526.36379 0 Loop time of 3.82236 on 1 procs for 419 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.363446349 -526.36378808 -526.36378808 Force two-norm initial, final = 11.6293 13.2534 Force max component initial, final = 11.4831 12.1499 Final line search alpha, max atom move = 1.00468e-07 1.22068e-06 Iterations, force evaluations = 419 7916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0024 | 3.0024 | 3.0024 | 0.0 | 78.55 Neigh | 0.29059 | 0.29059 | 0.29059 | 0.0 | 7.60 Comm | 0.14022 | 0.14022 | 0.14022 | 0.0 | 3.67 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.0039742 | 0.0039742 | 0.0039742 | 0.0 | 0.10 Other | | 0.3851 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 624 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 : 730008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730008 -526.32779 -526.32779 -5486.3715 -3161.0619 1615.1533 -14913.206 -526.32779 0 730100 -526.3278 -526.3278 -1888.5618 4093.8754 -2769.2413 -6990.3195 -526.3278 0 730200 -526.32781 -526.32781 -4647.3697 1149.4583 -2020.0355 -13071.532 -526.32781 0 730225 -526.32781 -526.32781 -5881.4149 -2472.566 606.46142 -15778.14 -526.32781 0 Loop time of 1.82224 on 1 procs for 217 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.327790642 -526.327808177 -526.327808177 Force two-norm initial, final = 12.9344 13.0194 Force max component initial, final = 11.7842 12.4677 Final line search alpha, max atom move = 9.79088e-08 1.2207e-06 Iterations, force evaluations = 217 4285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3793 | 1.3793 | 1.3793 | 0.0 | 75.69 Neigh | 0.19754 | 0.19754 | 0.19754 | 0.0 | 10.84 Comm | 0.081064 | 0.081064 | 0.081064 | 0.0 | 4.45 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.0020292 | 0.0020292 | 0.0020292 | 0.0 | 0.11 Other | | 0.1623 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 358 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 : 730225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730225 -526.28611 -526.28611 -5530.1986 -2362.2535 824.8433 -15053.186 -526.28611 0 730300 -526.28612 -526.28612 2359.2596 3420.9 1291.5869 2365.292 -526.28612 0 730364 -526.28612 -526.28612 -5642.969 -433.01097 -1188.6183 -15307.278 -526.28612 0 Loop time of 1.0271 on 1 procs for 139 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.286114169 -526.286122323 -526.286122323 Force two-norm initial, final = 12.4493 12.26 Force max component initial, final = 11.8949 12.0957 Final line search alpha, max atom move = 1.00921e-07 1.2207e-06 Iterations, force evaluations = 139 2756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80561 | 0.80561 | 0.80561 | 0.0 | 78.43 Neigh | 0.087209 | 0.087209 | 0.087209 | 0.0 | 8.49 Comm | 0.035929 | 0.035929 | 0.035929 | 0.0 | 3.50 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 0.12 Other | | 0.09709 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 242 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 : 730364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730364 -526.24527 -526.24527 -5193.729 -207.74744 -949.64602 -14423.793 -526.24527 0 730400 -526.24528 -526.24528 -6912.4451 -1370.7151 -1158.1033 -18208.517 -526.24528 0 730500 -526.24529 -526.24529 -10632.898 -1231.4475 -4235.8598 -26431.386 -526.24529 0 730512 -526.24529 -526.24529 -4377.3609 1620.3406 -2139.396 -12613.027 -526.24529 0 Loop time of 1.34692 on 1 procs for 148 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.245273971 -526.245290218 -526.245290218 Force two-norm initial, final = 11.5353 10.5028 Force max component initial, final = 11.3976 9.96675 Final line search alpha, max atom move = 1.2247e-07 1.22063e-06 Iterations, force evaluations = 148 2892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0066 | 1.0066 | 1.0066 | 0.0 | 74.73 Neigh | 0.12997 | 0.12997 | 0.12997 | 0.0 | 9.65 Comm | 0.048672 | 0.048672 | 0.048672 | 0.0 | 3.61 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.001286 | 0.001286 | 0.001286 | 0.0 | 0.10 Other | | 0.1603 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 222 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 : 730512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730512 -520.60077 -520.60077 -2139295.5 -304640.9 -1303298.4 -4809947.2 -520.60077 0 730600 -522.95724 -522.95724 -60054.585 -29345.016 -13855.426 -136963.31 -522.95724 0 730700 -522.9573 -522.9573 -10243.378 514.6025 -6018.2256 -25226.512 -522.9573 0 730800 -522.95747 -522.95747 17446.802 5487.6753 10934.049 35918.681 -522.95747 0 730900 -522.95748 -522.95748 -5266.8842 -5307.0916 3066.6677 -13560.229 -522.95748 0 730932 -522.95749 -522.95749 -3578.4194 -777.63086 453.01818 -10410.646 -522.95749 0 Loop time of 2.99608 on 1 procs for 420 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.600766415 -522.957487018 -522.957487018 Force two-norm initial, final = 4147.92 8.48113 Force max component initial, final = 3800.79 8.22826 Final line search alpha, max atom move = 1.48355e-07 1.2207e-06 Iterations, force evaluations = 420 7612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3694 | 2.3694 | 2.3694 | 0.0 | 79.08 Neigh | 0.22154 | 0.22154 | 0.22154 | 0.0 | 7.39 Comm | 0.1174 | 0.1174 | 0.1174 | 0.0 | 3.92 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.0033736 | 0.0033736 | 0.0033736 | 0.0 | 0.11 Other | | 0.2843 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 523 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 : 730932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730932 -526.18047 -526.18047 -5625.105 -1138.8142 -939.54277 -14796.958 -526.18047 0 731000 -526.18047 -526.18047 -9100.8204 -4951.3768 104.88401 -22455.968 -526.18047 0 731100 -526.18051 -526.18051 -6435.2716 -872.04805 -1898.7838 -16534.983 -526.18051 0 731200 -527.05801 -527.05801 -17541.198 -28506.19 10041.378 -34158.781 -527.05801 0 731300 -527.05802 -527.05802 -429.72846 -479.5683 -3466.5797 2656.9626 -527.05802 0 731400 -527.05805 -527.05805 -8745.6484 -6846.7484 -3688.4088 -15701.788 -527.05805 0 731465 -527.05805 -527.05805 -15355.347 -6195.4835 -9481.9417 -30388.617 -527.05805 0 Loop time of 4.45251 on 1 procs for 533 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.180465555 -527.05805472 -527.05805481 Force two-norm initial, final = 11.8689 26.0866 Force max component initial, final = 11.6936 24.0614 Final line search alpha, max atom move = 1.22561e-06 2.94898e-05 Iterations, force evaluations = 533 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6468 | 3.6468 | 3.6468 | 0.0 | 81.91 Neigh | 0.24331 | 0.24331 | 0.24331 | 0.0 | 5.46 Comm | 0.1401 | 0.1401 | 0.1401 | 0.0 | 3.15 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.0045459 | 0.0045459 | 0.0045459 | 0.0 | 0.10 Other | | 0.4176 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 656 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 : 731465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731465 -522.28812 -522.28812 10964232 23158857 3114693.2 6619146.4 -522.28812 0 731500 -523.00311 -523.00311 -621105.83 -501507.91 -224084.3 -1137725.3 -523.00311 0 731600 -523.04809 -523.04809 -362209.62 -377922.34 -152680.01 -556026.51 -523.04809 0 731700 -528.07969 -528.07969 1376039.3 921094.21 700210.88 2506812.8 -528.07969 0 731800 -528.15399 -528.15399 -29310.055 -109448.8 7849.4818 13669.156 -528.15399 0 731900 -528.1541 -528.1541 -18898.878 13574.113 -12107.458 -58163.29 -528.1541 0 732000 -528.15412 -528.15412 632.80082 712.93475 245.84589 939.62181 -528.15412 0 732033 -528.15412 -528.15412 -764.34458 481.96121 -430.98087 -2344.0141 -528.15412 0 Loop time of 4.39196 on 1 procs for 568 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.288120039 -528.154120316 -528.154120317 Force two-norm initial, final = 19513.4 2.24819 Force max component initial, final = 18325.4 1.85741 Final line search alpha, max atom move = 2.93597e-07 5.45329e-07 Iterations, force evaluations = 568 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3668 | 3.3668 | 3.3668 | 0.0 | 76.66 Neigh | 0.40308 | 0.40308 | 0.40308 | 0.0 | 9.18 Comm | 0.18647 | 0.18647 | 0.18647 | 0.0 | 4.25 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.00 Modify | 0.0043826 | 0.0043826 | 0.0043826 | 0.0 | 0.10 Other | | 0.4311 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 802 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 : 732033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732033 -526.22031 -526.22031 271300.93 17163.74 176269.24 620469.82 -526.22031 0 732100 -526.29004 -526.29004 -6332.1287 -3824.716 -8534.2562 -6637.4141 -526.29004 0 732200 -526.2902 -526.2902 -86943.536 -58123.389 -18318.238 -184388.98 -526.2902 0 732300 -526.29032 -526.29032 -14136.122 4080.9529 -22647.407 -23841.911 -526.29032 0 732400 -526.29047 -526.29047 -34456.558 -24954.594 -9768.2519 -68646.828 -526.29047 0 732500 -526.29066 -526.29066 2820.7899 1299.3041 -6299.5717 13462.637 -526.29066 0 732570 -526.29079 -526.29079 -9626.3605 -11517.188 -3355.4744 -14006.419 -526.29079 0 Loop time of 3.41351 on 1 procs for 537 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.220312532 -526.290791841 -526.290791841 Force two-norm initial, final = 538.349 15.8824 Force max component initial, final = 491.556 11.0948 Final line search alpha, max atom move = 1.10025e-07 1.2207e-06 Iterations, force evaluations = 537 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.724 | 2.724 | 2.724 | 0.0 | 79.80 Neigh | 0.20176 | 0.20176 | 0.20176 | 0.0 | 5.91 Comm | 0.14626 | 0.14626 | 0.14626 | 0.0 | 4.28 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.0044708 | 0.0044708 | 0.0044708 | 0.0 | 0.13 Other | | 0.3369 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 568 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 : 732570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732570 -519.59956 -519.59956 -9908686.4 -819709.66 -6345500.2 -22560849 -519.59956 0 732600 -530.01784 -530.01784 -5384399.7 -1108045.4 -3013943.2 -12031211 -530.01784 0 732700 -530.04664 -530.04664 16281.467 1472.707 2605.3537 44766.34 -530.04664 0 732800 -530.04677 -530.04677 -8905.0626 -9002.1317 -6361.5767 -11351.479 -530.04677 0 732900 -530.04683 -530.04683 -87440.895 -30496.051 -45569.102 -186257.53 -530.04683 0 732907 -530.04683 -530.04683 -11752.027 -6391.4113 -10865.68 -17998.989 -530.04683 0 Loop time of 2.06236 on 1 procs for 337 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 = -519.599556964 -530.046831933 -530.046831933 Force two-norm initial, final = 19591 17.8157 Force max component initial, final = 17872.1 14.2591 Final line search alpha, max atom move = 8.56089e-08 1.2207e-06 Iterations, force evaluations = 337 5987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6179 | 1.6179 | 1.6179 | 0.0 | 78.45 Neigh | 0.16298 | 0.16298 | 0.16298 | 0.0 | 7.90 Comm | 0.074604 | 0.074604 | 0.074604 | 0.0 | 3.62 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.0026634 | 0.0026634 | 0.0026634 | 0.0 | 0.13 Other | | 0.2041 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 462 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 : 732907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732907 -526.19766 -526.19766 -7026.5155 -5427.062 -7667.5848 -7984.8995 -526.19766 0 733000 -526.1977 -526.1977 -3204.3219 -3016.6302 -7008.8642 412.52861 -526.1977 0 733100 -529.27704 -529.27704 -25821.832 72004.184 -20009.926 -129459.75 -529.27704 0 733200 -529.28001 -529.28001 -24755.956 41119.868 13257.914 -128645.65 -529.28001 0 733300 -529.33152 -529.33152 -336629.26 -15322.79 -177002.63 -817562.35 -529.33152 0 733400 -529.40724 -529.40724 -5041.2683 58209.783 -1675.7726 -71657.815 -529.40724 0 733494 -529.40821 -529.40821 -45145.933 22833.476 2809.4531 -161080.73 -529.40821 0 Loop time of 5.02751 on 1 procs for 587 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.197656706 -529.408212188 -529.408212206 Force two-norm initial, final = 9.81829 129.568 Force max component initial, final = 6.32406 124.919 Final line search alpha, max atom move = 3.90026e-08 4.87216e-06 Iterations, force evaluations = 587 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9497 | 3.9497 | 3.9497 | 0.0 | 78.56 Neigh | 0.3821 | 0.3821 | 0.3821 | 0.0 | 7.60 Comm | 0.21337 | 0.21337 | 0.21337 | 0.0 | 4.24 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.0046637 | 0.0046637 | 0.0046637 | 0.0 | 0.09 Other | | 0.4776 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 686 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 : 733494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733494 -529.41131 -529.41131 -44960.92 22947.886 2820.2866 -160650.93 -529.41131 0 733500 -529.41136 -529.41136 -10273.329 18850.18 34034.693 -83704.86 -529.41136 0 733600 -529.41415 -529.41415 24194.927 23320.517 56046.466 -6782.2015 -529.41415 0 733700 -529.42311 -529.42311 -55558.064 38492.366 -22605.476 -182561.08 -529.42311 0 733800 -529.44827 -529.44827 33328.554 5734.5856 77152.657 17098.419 -529.44827 0 733900 -529.44966 -529.44966 97936.218 89984.218 41724.185 162100.25 -529.44966 0 734000 -529.49245 -529.49245 -484987.1 -247593.44 -76010.004 -1131357.9 -529.49245 0 734094 -529.4935 -529.4935 -7645.5611 4895.4208 40480.222 -68312.326 -529.4935 0 Loop time of 4.19598 on 1 procs for 600 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.411307972 -529.493501233 -529.493501741 Force two-norm initial, final = 129.569 63.2529 Force max component initial, final = 124.934 53.2738 Final line search alpha, max atom move = 7.45302e-08 3.9705e-06 Iterations, force evaluations = 600 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2684 | 3.2684 | 3.2684 | 0.0 | 77.89 Neigh | 0.33139 | 0.33139 | 0.33139 | 0.0 | 7.90 Comm | 0.16843 | 0.16843 | 0.16843 | 0.0 | 4.01 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.0049658 | 0.0049658 | 0.0049658 | 0.0 | 0.12 Other | | 0.4226 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 737 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 : 734094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734094 -529.50441 -529.50441 -7519.9404 5079.5569 40431.051 -68070.43 -529.50441 0 734100 -529.50446 -529.50446 9620.0446 50464.838 7638.9752 -29243.679 -529.50446 0 734200 -529.55156 -529.55156 123228.97 590183.46 -459514.96 239018.41 -529.55156 0 734300 -529.55747 -529.55747 -36058.824 -881.6877 16856.819 -124151.6 -529.55747 0 734366 -529.56358 -529.56358 -165992.2 82740.153 -168700.88 -412015.87 -529.56358 0 Loop time of 1.80719 on 1 procs for 272 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 = -529.504412226 -529.563583145 -529.563583145 Force two-norm initial, final = 63.0859 395.488 Force max component initial, final = 53.0606 321.94 Final line search alpha, max atom move = 3.03337e-08 9.76562e-06 Iterations, force evaluations = 272 4535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4066 | 1.4066 | 1.4066 | 0.0 | 77.83 Neigh | 0.13644 | 0.13644 | 0.13644 | 0.0 | 7.55 Comm | 0.080543 | 0.080543 | 0.080543 | 0.0 | 4.46 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.0023003 | 0.0023003 | 0.0023003 | 0.0 | 0.13 Other | | 0.1813 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 342 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 : 734366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734366 -529.58189 -529.58189 -166008.63 82785.699 -168813.71 -411997.87 -529.58189 0 734400 -529.58251 -529.58251 -53790.538 2656.1614 -1752.6911 -162275.08 -529.58251 0 734500 -529.60093 -529.60093 -223132.53 -129243.31 -3753.5837 -536400.69 -529.60093 0 734600 -529.60394 -529.60394 -112023.79 -123481.69 76367.398 -288957.07 -529.60394 0 734700 -529.60446 -529.60446 -312.14287 18813.612 20291.479 -40041.519 -529.60446 0 734800 -529.66121 -529.66121 -59362.392 -10422.68 -6944.9422 -160719.55 -529.66121 0 734818 -529.66123 -529.66123 -59922.25 -9662.7582 -8163.1883 -161940.8 -529.66123 0 Loop time of 4.28508 on 1 procs for 452 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.581890994 -529.661227775 -529.661227775 Force two-norm initial, final = 395.473 129.878 Force max component initial, final = 321.797 127.014 Final line search alpha, max atom move = 3.84431e-08 4.88281e-06 Iterations, force evaluations = 452 7410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4596 | 3.4596 | 3.4596 | 0.0 | 80.74 Neigh | 0.26239 | 0.26239 | 0.26239 | 0.0 | 6.12 Comm | 0.15487 | 0.15487 | 0.15487 | 0.0 | 3.61 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.00 Modify | 0.0040512 | 0.0040512 | 0.0040512 | 0.0 | 0.09 Other | | 0.404 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 461 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 : 734818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734818 -529.69314 -529.69314 -71027.09 -14284.384 -11420.778 -187376.11 -529.69314 0 734900 -529.69586 -529.69586 142318.76 84761.499 54395.22 287799.56 -529.69586 0 735000 -529.69657 -529.69657 -59398.31 -10878.172 -7250.6038 -160066.15 -529.69657 0 735100 -529.70005 -529.70005 -40334.943 -30926.48 26244.222 -116322.57 -529.70005 0 735200 -529.70385 -529.70385 -35581.551 34331.253 -40034.222 -101041.68 -529.70385 0 735300 -529.70433 -529.70433 -61966.534 -8507.734 -13359.128 -164032.74 -529.70433 0 735395 -529.70491 -529.70491 -96922.01 -22799.507 -26762.814 -241203.71 -529.70491 0 Loop time of 7.68977 on 1 procs for 577 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.693136557 -529.704912375 -529.704912524 Force two-norm initial, final = 149.868 194.695 Force max component initial, final = 146.862 189.201 Final line search alpha, max atom move = 1.00581e-08 1.90299e-06 Iterations, force evaluations = 577 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9821 | 5.9821 | 5.9821 | 0.0 | 77.79 Neigh | 0.63611 | 0.63611 | 0.63611 | 0.0 | 8.27 Comm | 0.30029 | 0.30029 | 0.30029 | 0.0 | 3.91 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.00 Modify | 0.01506 | 0.01506 | 0.01506 | 0.0 | 0.20 Other | | 0.7561 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 734 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 : 735395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735395 -519.64482 -519.64482 -25428892 -11505096 -7167181 -57614398 -519.64482 0 735400 -526.44948 -526.44948 -6572579.6 2759524.5 -8217997 -14259266 -526.44948 0 735500 -527.52902 -527.52902 -1077.3567 20771.842 3540.2006 -27544.113 -527.52902 0 735600 -527.52942 -527.52942 8780.7721 53772.905 -21289.726 -6140.8625 -527.52942 0 735700 -527.5303 -527.5303 -9996.9048 16235.583 651.56102 -46877.859 -527.5303 0 735744 -527.53087 -527.53087 -44479.922 -5180.6655 -4220.0241 -124039.07 -527.53087 0 Loop time of 4.18722 on 1 procs for 349 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -519.644820623 -527.530869862 -527.530869862 Force two-norm initial, final = 47896.1 99.0443 Force max component initial, final = 45186.8 97.3104 Final line search alpha, max atom move = 5.01777e-08 4.88281e-06 Iterations, force evaluations = 349 6014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3544 | 3.3544 | 3.3544 | 0.0 | 80.11 Neigh | 0.19075 | 0.19075 | 0.19075 | 0.0 | 4.56 Comm | 0.20555 | 0.20555 | 0.20555 | 0.0 | 4.91 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.00 Modify | 0.003305 | 0.003305 | 0.003305 | 0.0 | 0.08 Other | | 0.4331 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 373 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 : 735744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735744 -529.77674 -529.77674 -40007.788 -3234.2591 -3132.5832 -113656.52 -529.77674 0 735800 -529.77828 -529.77828 -49189.313 -15631.265 2239.3881 -134176.06 -529.77828 0 735900 -529.78113 -529.78113 7291.5829 5917.2873 23651.375 -7693.9135 -529.78113 0 736000 -529.78141 -529.78141 -4172.2364 21619.414 -1424.6043 -32711.519 -529.78141 0 736100 -529.78155 -529.78155 -48712.67 -8617.6331 -5783.3305 -131737.05 -529.78155 0 736200 -529.78177 -529.78177 -202115.72 -67043.675 -67275.61 -472027.88 -529.78177 0 736300 -529.78342 -529.78342 -98995.952 -32940.084 -21156.992 -242890.78 -529.78342 0 736328 -529.78361 -529.78361 -69748.266 -1256.8818 -30408.369 -177579.55 -529.78361 0 Loop time of 7.20321 on 1 procs for 584 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.776744678 -529.783604592 -529.783609446 Force two-norm initial, final = 90.8935 145.301 Force max component initial, final = 89.1561 139.374 Final line search alpha, max atom move = 7.32468e-08 1.02087e-05 Iterations, force evaluations = 584 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.633 | 5.633 | 5.633 | 0.0 | 78.20 Neigh | 0.60189 | 0.60189 | 0.60189 | 0.0 | 8.36 Comm | 0.29526 | 0.29526 | 0.29526 | 0.0 | 4.10 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.0055039 | 0.0055039 | 0.0055039 | 0.0 | 0.08 Other | | 0.6675 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 759 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 : 736328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736328 -529.82045 -529.82045 -69984.444 -1283.6008 -30626.58 -178043.15 -529.82045 0 736400 -529.82046 -529.82046 -2943.0367 17642.951 2950.491 -29422.552 -529.82046 0 736414 -529.82046 -529.82046 -2942.8406 17643.027 2950.5679 -29422.117 -529.82046 0 Loop time of 0.762133 on 1 procs for 86 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.820449786 -529.820459611 -529.820459611 Force two-norm initial, final = 145.669 28.2369 Force max component initial, final = 139.726 23.09 Final line search alpha, max atom move = 1.05734e-07 2.44141e-06 Iterations, force evaluations = 86 1477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5207 | 0.5207 | 0.5207 | 0.0 | 68.32 Neigh | 0.095643 | 0.095643 | 0.095643 | 0.0 | 12.55 Comm | 0.039029 | 0.039029 | 0.039029 | 0.0 | 5.12 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.09 Other | | 0.1061 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 170 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 : 736414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736414 -529.84731 -529.84731 -3024.4176 17817.343 2791.8802 -29682.476 -529.84731 0 736500 -529.84731 -529.84731 -2391.6803 18062.388 3041.1722 -28278.601 -529.84731 0 Loop time of 0.698907 on 1 procs for 86 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.84731374 -529.847313762 -529.847313762 Force two-norm initial, final = 28.4645 27.6304 Force max component initial, final = 23.2944 22.1926 Final line search alpha, max atom move = 1.10009e-07 2.44139e-06 Iterations, force evaluations = 86 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54479 | 0.54479 | 0.54479 | 0.0 | 77.95 Neigh | 0.063913 | 0.063913 | 0.063913 | 0.0 | 9.14 Comm | 0.020965 | 0.020965 | 0.020965 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.10 Other | | 0.06856 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 172 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 : 736500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736500 -529.85794 -529.85794 -2324.6692 18373.586 2956.4448 -28304.039 -529.85794 0 736600 -529.85808 -529.85808 -3153.2855 11253.063 9505.33 -30218.25 -529.85808 0 736700 -529.86369 -529.86369 -274910.12 -72457.498 -121171.51 -631101.37 -529.86369 0 736800 -529.8938 -529.8938 -33423.678 -1738.7075 -13976.333 -84555.993 -529.8938 0 736900 -529.89474 -529.89474 -10800.738 -866.93045 2525.1291 -34060.414 -529.89474 0 737000 -529.89492 -529.89492 -17013.683 -6245.3971 2809.2729 -47604.924 -529.89492 0 737076 -529.89498 -529.89498 14508.172 10698.351 10655.529 22170.637 -529.89498 0 Loop time of 5.78597 on 1 procs for 576 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.857940003 -529.89498032 -529.89498082 Force two-norm initial, final = 27.7671 21.879 Force max component initial, final = 22.2126 17.4717 Final line search alpha, max atom move = 1.62883e-07 2.84584e-06 Iterations, force evaluations = 576 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.73 | 4.73 | 4.73 | 0.0 | 81.75 Neigh | 0.30474 | 0.30474 | 0.30474 | 0.0 | 5.27 Comm | 0.19752 | 0.19752 | 0.19752 | 0.0 | 3.41 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.0046942 | 0.0046942 | 0.0046942 | 0.0 | 0.08 Other | | 0.5489 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 670 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 : 737076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737076 -529.88565 -529.88565 14717.455 11087.002 10650.677 22414.686 -529.88565 0 737100 -529.88571 -529.88571 -22756.32 -3749.7812 -4043.7779 -60475.4 -529.88571 0 737200 -529.88588 -529.88588 4124.0029 6745.983 6484.734 -858.70827 -529.88588 0 737300 -529.88927 -529.88927 -683913.13 -278929.6 -249482.19 -1523327.6 -529.88927 0 737400 -529.89031 -529.89031 927.22397 4012.0903 3784.3305 -5014.7489 -529.89031 0 737500 -529.89343 -529.89343 -22792.309 -5084.3657 -9038.7323 -54253.83 -529.89343 0 737600 -529.89347 -529.89347 -3245.3151 790.55375 643.34488 -11169.844 -529.89347 0 737622 -529.89348 -529.89348 -3154.4019 771.00817 804.14401 -11038.358 -529.89348 0 Loop time of 5.84714 on 1 procs for 546 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.885654174 -529.893477325 -529.893477325 Force two-norm initial, final = 22.1498 9.22825 Force max component initial, final = 17.6515 8.7096 Final line search alpha, max atom move = 1.40048e-07 1.21976e-06 Iterations, force evaluations = 546 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.709 | 4.709 | 4.709 | 0.0 | 80.53 Neigh | 0.34862 | 0.34862 | 0.34862 | 0.0 | 5.96 Comm | 0.1834 | 0.1834 | 0.1834 | 0.0 | 3.14 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.0049822 | 0.0049822 | 0.0049822 | 0.0 | 0.09 Other | | 0.601 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 541 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 : 737622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737622 -518.94816 -518.94816 -6020361.3 -2769592.9 -1709008.9 -13582482 -518.94816 0 737700 -527.65563 -527.65563 -9981.6805 8994.9161 -12827.184 -26112.773 -527.65563 0 737767 -527.65566 -527.65566 -10474.3 -3854.9859 94.830068 -27662.745 -527.65566 0 Loop time of 1.53477 on 1 procs for 145 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -518.948163534 -527.655655673 -527.655655673 Force two-norm initial, final = 19229.8 23.4588 Force max component initial, final = 10713.3 21.8196 Final line search alpha, max atom move = 1.11891e-07 2.4414e-06 Iterations, force evaluations = 145 2582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1111 | 1.1111 | 1.1111 | 0.0 | 72.39 Neigh | 0.17122 | 0.17122 | 0.17122 | 0.0 | 11.16 Comm | 0.056409 | 0.056409 | 0.056409 | 0.0 | 3.68 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.017582 | 0.017582 | 0.017582 | 0.0 | 1.15 Other | | 0.1785 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 194 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737767 -529.81032 -529.81032 -14284.521 -4972.2427 -1079.029 -36802.29 -529.81032 0 737787 -529.81033 -529.81033 -14080.388 -4764.3758 -1110.9278 -36365.861 -529.81033 0 Loop time of 0.345441 on 1 procs for 20 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.810315793 -529.810329739 -529.810329739 Force two-norm initial, final = 31.025 30.4433 Force max component initial, final = 29.028 28.6838 Final line search alpha, max atom move = 8.51146e-08 2.44141e-06 Iterations, force evaluations = 20 389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29576 | 0.29576 | 0.29576 | 0.0 | 85.62 Neigh | 0.025245 | 0.025245 | 0.025245 | 0.0 | 7.31 Comm | 0.0062861 | 0.0062861 | 0.0062861 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.06 Other | | 0.01793 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 30 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 : 737787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737787 -529.72394 -529.72394 -903.50774 736.9535 2569.0545 -6016.5313 -529.72394 0 737800 -529.72394 -529.72394 -7862.8308 689.66824 -2794.9294 -21483.231 -529.72394 0 737900 -529.72396 -529.72396 1853.7356 3729.644 1843.1059 -11.54317 -529.72396 0 737998 -529.72397 -529.72397 -1844.9613 -310.96007 2987.3854 -8211.3092 -529.72397 0 Loop time of 2.54022 on 1 procs for 211 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.723938532 -529.723969098 -529.723969098 Force two-norm initial, final = 6.99067 7.84829 Force max component initial, final = 4.74557 6.47679 Final line search alpha, max atom move = 1.88473e-07 1.2207e-06 Iterations, force evaluations = 211 3896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1409 | 2.1409 | 2.1409 | 0.0 | 84.28 Neigh | 0.057151 | 0.057151 | 0.057151 | 0.0 | 2.25 Comm | 0.080698 | 0.080698 | 0.080698 | 0.0 | 3.18 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.0019743 | 0.0019743 | 0.0019743 | 0.0 | 0.08 Other | | 0.2595 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 96 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 : 737998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737998 -529.62069 -529.62069 -1514.0609 -219.06892 3037.0081 -7360.1219 -529.62069 0 738000 -529.62069 -529.62069 -9977.5739 -1110.2552 -2735.2537 -26087.213 -529.62069 0 738100 -529.6207 -529.6207 1047.1328 2691.2465 2110.2261 -1660.0743 -529.6207 0 738200 -529.62075 -529.62075 -1999.8458 6130.619 -3860.6178 -8269.5386 -529.62075 0 738300 -529.62079 -529.62079 -889.82309 1197.1204 1975.4828 -5842.0725 -529.62079 0 738400 -529.62085 -529.62085 3042.7902 -2615.3709 8915.6386 2828.1029 -529.62085 0 738500 -529.62085 -529.62085 1156.0528 -3941.0056 8728.0463 -1318.8822 -529.62085 0 738529 -529.62091 -529.62091 807.08994 16139.527 -12074.904 -1643.3524 -529.62091 0 Loop time of 4.96838 on 1 procs for 531 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.620689599 -529.620908609 -529.620908878 Force two-norm initial, final = 7.29078 18.4861 Force max component initial, final = 5.80539 12.7307 Final line search alpha, max atom move = 5.97713e-08 7.60931e-07 Iterations, force evaluations = 531 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8102 | 3.8102 | 3.8102 | 0.0 | 76.69 Neigh | 0.37066 | 0.37066 | 0.37066 | 0.0 | 7.46 Comm | 0.18391 | 0.18391 | 0.18391 | 0.0 | 3.70 Output | 0.012525 | 0.012525 | 0.012525 | 0.0 | 0.25 Modify | 0.0044734 | 0.0044734 | 0.0044734 | 0.0 | 0.09 Other | | 0.5866 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 611 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 : 738529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738529 -529.4999 -529.4999 1164.4432 16163.355 -12020.942 -649.08259 -529.4999 0 738600 -529.49999 -529.49999 -5282.1919 -1102.9276 185.82586 -14929.474 -529.49999 0 738700 -529.49999 -529.49999 -1428.0599 355.5863 1861.623 -6501.3891 -529.49999 0 738800 -529.5 -529.5 -2613.9422 437.35171 829.49913 -9108.6775 -529.5 0 738900 -529.50026 -529.50026 -3273.2012 170.77981 91.694947 -10082.078 -529.50026 0 738918 -529.50026 -529.50026 -2955.2044 -101.17198 621.04986 -9385.4911 -529.50026 0 Loop time of 3.60528 on 1 procs for 389 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.499897937 -529.500261815 -529.500261815 Force two-norm initial, final = 18.4343 7.57966 Force max component initial, final = 12.7501 7.40509 Final line search alpha, max atom move = 1.64846e-07 1.2207e-06 Iterations, force evaluations = 389 7482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8646 | 2.8646 | 2.8646 | 0.0 | 79.46 Neigh | 0.22377 | 0.22377 | 0.22377 | 0.0 | 6.21 Comm | 0.10815 | 0.10815 | 0.10815 | 0.0 | 3.00 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.0033584 | 0.0033584 | 0.0033584 | 0.0 | 0.09 Other | | 0.4053 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 479 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 : 738918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738918 -529.36509 -529.36509 -2676.2026 -281.75905 608.79111 -8355.6398 -529.36509 0 739000 -529.3651 -529.3651 6128.0438 5867.9183 1332.7592 11183.454 -529.3651 0 739100 -529.36513 -529.36513 -3217.5132 3085.2866 -3338.8909 -9398.9352 -529.36513 0 739200 -529.36514 -529.36514 -8641.6391 -2803.5263 -1644.8231 -21476.568 -529.36514 0 739300 -529.36514 -529.36514 -3488.0892 -1616.3336 1216.0572 -10063.991 -529.36514 0 739400 -529.36518 -529.36518 -4267.7804 322.82973 -1457.316 -11668.855 -529.36518 0 739439 -529.36518 -529.36518 736.72477 3926.9064 -1162.2668 -554.46525 -529.36518 0 Loop time of 5.84683 on 1 procs for 521 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.365092893 -529.365179667 -529.365179676 Force two-norm initial, final = 6.79442 3.72888 Force max component initial, final = 6.59232 3.09826 Final line search alpha, max atom move = 1.61957e-07 5.01787e-07 Iterations, force evaluations = 521 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7416 | 4.7416 | 4.7416 | 0.0 | 81.10 Neigh | 0.28335 | 0.28335 | 0.28335 | 0.0 | 4.85 Comm | 0.17422 | 0.17422 | 0.17422 | 0.0 | 2.98 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.017773 | 0.017773 | 0.017773 | 0.0 | 0.30 Other | | 0.6298 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 546 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 : 739439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739439 -529.94811 -529.94811 8441800.8 681664.94 5393007.8 19250730 -529.94811 0 739500 -531.31456 -531.31456 19148.238 452.20571 18419.742 38572.765 -531.31456 0 739600 -531.31462 -531.31462 -3501.579 -270.1544 -825.38424 -9409.1985 -531.31462 0 739700 -531.31462 -531.31462 -14092.728 -4926.2956 -4441.4669 -32910.421 -531.31462 0 739800 -531.31474 -531.31474 -5254.3991 -2988.63 366.76365 -13141.331 -531.31474 0 739900 -531.31479 -531.31479 -19887.935 -4280.6157 -9611.8935 -45771.296 -531.31479 0 739944 -531.31479 -531.31479 -14593.483 -4622.9977 -5265.8427 -33891.61 -531.31479 0 Loop time of 5.31956 on 1 procs for 505 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -529.948114099 -531.314788472 -531.314788472 Force two-norm initial, final = 16190.8 27.6846 Force max component initial, final = 15189 26.7407 Final line search alpha, max atom move = 1.72968e-08 4.62529e-07 Iterations, force evaluations = 505 9565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1684 | 4.1684 | 4.1684 | 0.0 | 78.36 Neigh | 0.41062 | 0.41062 | 0.41062 | 0.0 | 7.72 Comm | 0.19711 | 0.19711 | 0.19711 | 0.0 | 3.71 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.004741 | 0.004741 | 0.004741 | 0.0 | 0.09 Other | | 0.5386 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 748 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 : 739944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739944 -529.06702 -529.06702 -8977.7313 -4251.0746 -1745.205 -20936.914 -529.06702 0 740000 -529.06703 -529.06703 -4565.5325 -1137.8587 -1372.4373 -11186.302 -529.06703 0 740100 -529.06705 -529.06705 5606.9333 5228.7384 164.06314 11427.998 -529.06705 0 740200 -529.06707 -529.06707 -406.11512 1342.194 -675.10532 -1885.434 -529.06707 0 740300 -529.06707 -529.06707 -3342.8622 -1906.9791 294.87151 -8416.479 -529.06707 0 740301 -529.06707 -529.06707 -3342.6794 -1906.9025 294.93853 -8416.0743 -529.06707 0 Loop time of 3.75381 on 1 procs for 357 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.067024957 -529.067074557 -529.067074557 Force two-norm initial, final = 17.3959 7.08767 Force max component initial, final = 16.5199 6.64075 Final line search alpha, max atom move = 1.83811e-07 1.22064e-06 Iterations, force evaluations = 357 6818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9338 | 2.9338 | 2.9338 | 0.0 | 78.16 Neigh | 0.20926 | 0.20926 | 0.20926 | 0.0 | 5.57 Comm | 0.14865 | 0.14865 | 0.14865 | 0.0 | 3.96 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.0029747 | 0.0029747 | 0.0029747 | 0.0 | 0.08 Other | | 0.459 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 399 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 : 740301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740301 -524.52905 -524.52905 12960741 1557363.9 8274203.8 29050657 -524.52905 0 740400 -525.66708 -525.66708 67972.884 2375061.7 -2244813.5 73670.463 -525.66708 0 740500 -525.72141 -525.72141 54517.623 26369.048 25420.112 111763.71 -525.72141 0 740600 -525.72534 -525.72534 -23007.325 -9686.7876 -1671.1797 -57664.009 -525.72534 0 740700 -525.73366 -525.73366 -389552.68 98828.233 -572917.35 -694568.92 -525.73366 0 740800 -525.73708 -525.73708 -18930.133 62070.898 -71666.984 -47194.312 -525.73708 0 740900 -525.73964 -525.73964 -40630.842 -41253.204 -37553.798 -43085.524 -525.73964 0 740921 -525.73971 -525.73971 -42379.316 -41850.019 -29913.653 -55374.276 -525.73971 0 Loop time of 5.87745 on 1 procs for 620 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.529054487 -525.739706315 -525.739706315 Force two-norm initial, final = 25094.7 65.1009 Force max component initial, final = 22922.5 43.7019 Final line search alpha, max atom move = 1.1173e-07 4.8828e-06 Iterations, force evaluations = 620 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7387 | 4.7387 | 4.7387 | 0.0 | 80.62 Neigh | 0.41811 | 0.41811 | 0.41811 | 0.0 | 7.11 Comm | 0.17717 | 0.17717 | 0.17717 | 0.0 | 3.01 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.0043459 | 0.0043459 | 0.0043459 | 0.0 | 0.07 Other | | 0.539 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 718 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 : 740921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740921 -528.77942 -528.77942 -13405.339 -32838.53 21600.714 -28978.201 -528.77942 0 741000 -528.77943 -528.77943 -5272.85 -2323.7488 -2310.5004 -11184.301 -528.77943 0 741100 -528.77944 -528.77944 -1196.5412 -479.90964 -953.0244 -2156.6895 -528.77944 0 741200 -528.77944 -528.77944 279.80886 -80.336897 -203.57911 1123.3426 -528.77944 0 741300 -528.77946 -528.77946 -6062.2422 -2761.4037 -2508.4761 -12916.847 -528.77946 0 741400 -528.77951 -528.77951 10659.667 5340.1026 2526.8175 24112.081 -528.77951 0 741443 -528.77956 -528.77956 1719.14 26294.688 -25904.021 4766.7528 -528.77956 0 Loop time of 4.97485 on 1 procs for 522 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.779417648 -528.779558079 -528.779558833 Force two-norm initial, final = 39.1711 34.2977 Force max component initial, final = 25.9161 20.7517 Final line search alpha, max atom move = 9.93271e-08 2.06121e-06 Iterations, force evaluations = 522 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9084 | 3.9084 | 3.9084 | 0.0 | 78.56 Neigh | 0.40067 | 0.40067 | 0.40067 | 0.0 | 8.05 Comm | 0.143 | 0.143 | 0.143 | 0.0 | 2.87 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.00 Modify | 0.020778 | 0.020778 | 0.020778 | 0.0 | 0.42 Other | | 0.5019 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 724 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 : 741443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741443 -528.66027 -528.66027 2094.8082 26331.843 -25832.607 5785.1885 -528.66027 0 741500 -528.66029 -528.66029 14205.808 8051.8637 2432.9539 32132.608 -528.66029 0 741600 -528.66031 -528.66031 -820.4808 -59.239419 -1233.1459 -1169.0571 -528.66031 0 741700 -528.66035 -528.66035 -5374.9301 -65.90234 -4849.9112 -11208.977 -528.66035 0 741800 -528.66037 -528.66037 -41585.903 -11704.787 -21709.946 -91342.977 -528.66037 0 741900 -528.66038 -528.66038 -3070.5501 -3040.7347 35.390918 -6206.3066 -528.66038 0 741963 -528.66039 -528.66039 -343.18126 3000.5099 -3946.3651 -83.688559 -528.66039 0 Loop time of 4.97332 on 1 procs for 520 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.660273528 -528.660390446 -528.660390466 Force two-norm initial, final = 34.3967 5.07132 Force max component initial, final = 20.7809 3.11444 Final line search alpha, max atom move = 1.16604e-07 3.63156e-07 Iterations, force evaluations = 520 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0353 | 4.0353 | 4.0353 | 0.0 | 81.14 Neigh | 0.28536 | 0.28536 | 0.28536 | 0.0 | 5.74 Comm | 0.16411 | 0.16411 | 0.16411 | 0.0 | 3.30 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.00 Modify | 0.0088067 | 0.0088067 | 0.0088067 | 0.0 | 0.18 Other | | 0.4797 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 513 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 : 741963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741963 -528.5686 -528.5686 47.973397 3219.319 -3858.6715 783.27268 -528.5686 0 742000 -528.56861 -528.56861 849.51967 3151.2007 -3151.2067 2548.5651 -528.56861 0 742031 -528.56861 -528.56861 -14485.521 -7456.072 -4521.0521 -31479.44 -528.56861 0 Loop time of 0.925595 on 1 procs for 68 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -528.568600154 -528.568607526 -528.568607526 Force two-norm initial, final = 5.2606 26.4682 Force max component initial, final = 3.04521 24.8431 Final line search alpha, max atom move = 4.06791e-09 1.0106e-07 Iterations, force evaluations = 68 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75098 | 0.75098 | 0.75098 | 0.0 | 81.13 Neigh | 0.037835 | 0.037835 | 0.037835 | 0.0 | 4.09 Comm | 0.032117 | 0.032117 | 0.032117 | 0.0 | 3.47 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.07 Other | | 0.104 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 61 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742031 -528.50951 -528.50951 -14233.237 -7317.7947 -4476.6272 -30905.289 -528.50951 0 742100 -528.50953 -528.50953 -16188.209 -5797.7397 -7571.1569 -35195.73 -528.50953 0 742200 -528.50955 -528.50955 -3639.5091 -2976.0392 -480.86384 -7461.6242 -528.50955 0 742300 -528.50978 -528.50978 -20746.726 8022.8002 -25863.702 -44399.277 -528.50978 0 742380 -528.50982 -528.50982 -4036.5511 -3704.8734 -57.346772 -8347.4331 -528.50982 0 Loop time of 4.6386 on 1 procs for 349 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.509512823 -528.509815286 -528.509815286 Force two-norm initial, final = 26.0304 8.0582 Force max component initial, final = 24.39 6.58754 Final line search alpha, max atom move = 1.85305e-07 1.2207e-06 Iterations, force evaluations = 349 6675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5929 | 3.5929 | 3.5929 | 0.0 | 77.46 Neigh | 0.4342 | 0.4342 | 0.4342 | 0.0 | 9.36 Comm | 0.17158 | 0.17158 | 0.17158 | 0.0 | 3.70 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Modify | 0.003201 | 0.003201 | 0.003201 | 0.0 | 0.07 Other | | 0.4367 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 504 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 : 742380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742380 -528.48322 -528.48322 -3980.4618 -3755.3287 -60.361888 -8125.695 -528.48322 0 742400 -528.48323 -528.48323 -4866.0828 -2526.7909 -1945.7687 -10125.689 -528.48323 0 742500 -528.48323 -528.48323 -5098.7794 -2422.8897 -2240.155 -10633.293 -528.48323 0 742526 -528.48323 -528.48323 -5097.6106 -2423.0328 -2238.915 -10630.884 -528.48323 0 Loop time of 1.44071 on 1 procs for 146 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.483224664 -528.483233299 -528.483233299 Force two-norm initial, final = 7.95306 9.54343 Force max component initial, final = 6.41262 8.38965 Final line search alpha, max atom move = 1.45501e-07 1.2207e-06 Iterations, force evaluations = 146 2740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1264 | 1.1264 | 1.1264 | 0.0 | 78.18 Neigh | 0.12797 | 0.12797 | 0.12797 | 0.0 | 8.88 Comm | 0.03713 | 0.03713 | 0.03713 | 0.0 | 2.58 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.0012939 | 0.0012939 | 0.0012939 | 0.0 | 0.09 Other | | 0.1479 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 241 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 : 742526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742526 -528.48899 -528.48899 -5112.953 -2384.1311 -2263.274 -10691.454 -528.48899 0 742600 -528.48899 -528.48899 -5084.4729 -2410.7699 -2213.9193 -10628.729 -528.48899 0 742700 -528.489 -528.489 -5087.4155 -2406.3909 -2220.0588 -10635.797 -528.489 0 742800 -528.489 -528.489 -5118.7247 -2417.3677 -2233.0216 -10705.785 -528.489 0 742895 -528.489 -528.489 -5087.7486 -2404.4868 -2220.903 -10637.856 -528.489 0 Loop time of 3.6722 on 1 procs for 369 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.488990935 -528.489002461 -528.489002461 Force two-norm initial, final = 9.57848 9.5363 Force max component initial, final = 8.43746 8.39515 Final line search alpha, max atom move = 1.45406e-07 1.2207e-06 Iterations, force evaluations = 369 6778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7066 | 2.7066 | 2.7066 | 0.0 | 73.70 Neigh | 0.34079 | 0.34079 | 0.34079 | 0.0 | 9.28 Comm | 0.19526 | 0.19526 | 0.19526 | 0.0 | 5.32 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.0032432 | 0.0032432 | 0.0032432 | 0.0 | 0.09 Other | | 0.4263 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 738 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 : 742895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742895 -528.5271 -528.5271 -5209.165 -2355.0258 -2275.1437 -10997.325 -528.5271 0 742900 -528.5271 -528.5271 -5084.7886 -2303.8506 -2228.5475 -10721.968 -528.5271 0 743000 -528.52713 -528.52713 -6342.6838 -5182.0719 -373.82195 -13472.158 -528.52713 0 743100 -528.5272 -528.5272 -100360.16 -49312.619 -29961.331 -221806.54 -528.5272 0 Loop time of 2.64692 on 1 procs for 205 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -528.527104692 -528.52719734 -528.52719734 Force two-norm initial, final = 9.75943 183.934 Force max component initial, final = 8.67884 175.044 Final line search alpha, max atom move = 1.25802e-09 2.20208e-07 Iterations, force evaluations = 205 3999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2253 | 2.2253 | 2.2253 | 0.0 | 84.07 Neigh | 0.12511 | 0.12511 | 0.12511 | 0.0 | 4.73 Comm | 0.064684 | 0.064684 | 0.064684 | 0.0 | 2.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.0017872 | 0.0017872 | 0.0017872 | 0.0 | 0.07 Other | | 0.2301 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 260 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 : 743100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743100 -528.59872 -528.59872 -100689.4 -49484.278 -30071.756 -222512.15 -528.59872 0 743196 -528.60142 -528.60142 -2223.4463 1193.9448 -2850.8283 -5013.4555 -528.60142 0 Loop time of 1.25641 on 1 procs for 96 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.598716754 -528.601419048 -528.601419048 Force two-norm initial, final = 184.501 6.58089 Force max component initial, final = 175.601 3.95562 Final line search alpha, max atom move = 3.08574e-07 1.2206e-06 Iterations, force evaluations = 96 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97849 | 0.97849 | 0.97849 | 0.0 | 77.88 Neigh | 0.092411 | 0.092411 | 0.092411 | 0.0 | 7.36 Comm | 0.06757 | 0.06757 | 0.06757 | 0.0 | 5.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.07 Other | | 0.1171 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 168 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 : 743196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743196 -528.70462 -528.70462 -2614.2981 1079.758 -2985.2382 -5937.4142 -528.70462 0 743200 -528.70462 -528.70462 -2475.081 1133.4974 -2929.5197 -5629.2208 -528.70462 0 743300 -528.70463 -528.70463 -624.82556 175.27091 -481.05449 -1568.6931 -528.70463 0 743400 -528.70467 -528.70467 -3406.4617 -1296.3947 -1227.4366 -7695.5539 -528.70467 0 743454 -528.70467 -528.70467 -744.486 -197.80621 -224.57753 -1811.0743 -528.70467 0 Loop time of 2.50436 on 1 procs for 258 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.704622883 -528.704667981 -528.704667981 Force two-norm initial, final = 6.98286 2.88011 Force max component initial, final = 4.68514 1.4291 Final line search alpha, max atom move = 4.26774e-07 6.09903e-07 Iterations, force evaluations = 258 5364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9721 | 1.9721 | 1.9721 | 0.0 | 78.75 Neigh | 0.17902 | 0.17902 | 0.17902 | 0.0 | 7.15 Comm | 0.095093 | 0.095093 | 0.095093 | 0.0 | 3.80 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.010397 | 0.010397 | 0.010397 | 0.0 | 0.42 Other | | 0.2477 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 442 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 : 743454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743454 -515.96744 -515.96744 -12280255 -10356580 -18967419 -7516764.9 -515.96744 0 743500 -530.44132 -530.44132 -697827.32 -236693.51 -162417.81 -1694370.6 -530.44132 0 743600 -530.77129 -530.77129 -276116.49 -170158.34 -214350.65 -443840.49 -530.77129 0 743700 -530.8127 -530.8127 -339811.34 -149534.44 -3971.6009 -865927.97 -530.8127 0 743800 -530.81593 -530.81593 -221960.11 -98254.599 -52773.195 -514852.54 -530.81593 0 743900 -530.81885 -530.81885 29830.1 9631.0402 577.87131 79281.388 -530.81885 0 744000 -530.8274 -530.8274 -30686.985 -16250.987 14191.971 -90001.94 -530.8274 0 744096 -530.82802 -530.82802 -139343.79 -63552.401 2301.1245 -356780.1 -530.82802 0 Loop time of 5.11308 on 1 procs for 642 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -515.967440141 -530.828021781 -530.828024854 Force two-norm initial, final = 18289.8 293.048 Force max component initial, final = 14967 281.129 Final line search alpha, max atom move = 1.47433e-08 4.14477e-06 Iterations, force evaluations = 642 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.011 | 4.011 | 4.011 | 0.0 | 78.45 Neigh | 0.46373 | 0.46373 | 0.46373 | 0.0 | 9.07 Comm | 0.2111 | 0.2111 | 0.2111 | 0.0 | 4.13 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.00 Modify | 0.0045295 | 0.0045295 | 0.0045295 | 0.0 | 0.09 Other | | 0.4226 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 888 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 : 744096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744096 -517.37159 -517.37159 11194212 8113981.1 25577.948 25443077 -517.37159 0 744100 -519.4724 -519.4724 -7467095 -5784887.9 -444012.93 -16172384 -519.4724 0 744200 -526.67446 -526.67446 218840.7 143832.55 32128.176 480561.39 -526.67446 0 744300 -526.67545 -526.67545 1472.689 -14522.367 23166.85 -4226.4157 -526.67545 0 744400 -526.67554 -526.67554 -10066.769 -2992.4503 897.54189 -28105.4 -526.67554 0 744500 -526.67575 -526.67575 -4843.5148 5417.6985 -3601.1899 -16347.053 -526.67575 0 744600 -526.67579 -526.67579 -2848.9783 1235.2581 2015.8278 -11798.021 -526.67579 0 744677 -526.6758 -526.6758 3401.5621 4525.1315 3528.6159 2150.939 -526.6758 0 Loop time of 4.10926 on 1 procs for 581 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -517.371585854 -526.675801544 -526.675801588 Force two-norm initial, final = 23042.3 5.07988 Force max component initial, final = 20052.8 3.56677 Final line search alpha, max atom move = 6.66164e-06 2.37606e-05 Iterations, force evaluations = 581 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1802 | 3.1802 | 3.1802 | 0.0 | 77.39 Neigh | 0.27309 | 0.27309 | 0.27309 | 0.0 | 6.65 Comm | 0.17492 | 0.17492 | 0.17492 | 0.0 | 4.26 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.0044532 | 0.0044532 | 0.0044532 | 0.0 | 0.11 Other | | 0.4765 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 698 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 : 744677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744677 -529.13088 -529.13088 5486.4438 6596.0504 3455.4871 6407.7939 -529.13088 0 744700 -529.13091 -529.13091 -67655.12 -1554.0579 -44483.509 -156927.79 -529.13091 0 744796 -529.13096 -529.13096 -752.56811 2542.2818 2452.1267 -7252.1129 -529.13096 0 Loop time of 1.4011 on 1 procs for 119 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.130884737 -529.130962511 -529.130962511 Force two-norm initial, final = 7.81625 11.5415 Force max component initial, final = 5.19923 5.95297 Final line search alpha, max atom move = 2.13533e-07 1.27115e-06 Iterations, force evaluations = 119 2169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0582 | 1.0582 | 1.0582 | 0.0 | 75.52 Neigh | 0.12197 | 0.12197 | 0.12197 | 0.0 | 8.71 Comm | 0.091117 | 0.091117 | 0.091117 | 0.0 | 6.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.07 Other | | 0.1289 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 190 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 : 744796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744796 -529.28395 -529.28395 -1069.191 2922.9354 2445.6006 -8576.1091 -529.28395 0 744800 -529.28395 -529.28395 -4659.5143 1372.4979 1200.775 -16551.816 -529.28395 0 744900 -529.28412 -529.28412 -87217.02 -38952.742 -22081.51 -200616.81 -529.28412 0 745000 -529.28576 -529.28576 -1354.7573 4189.1841 -939.36431 -7314.0915 -529.28576 0 745100 -529.28577 -529.28577 4189.6409 3729.1133 3878.4199 4961.3895 -529.28577 0 745148 -529.28577 -529.28577 -1229.8842 2050.9172 1292.1346 -7032.7045 -529.28577 0 Loop time of 3.03891 on 1 procs for 352 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.283952811 -529.285774318 -529.285774318 Force two-norm initial, final = 12.1252 6.07435 Force max component initial, final = 6.76012 5.547 Final line search alpha, max atom move = 2.20065e-07 1.2207e-06 Iterations, force evaluations = 352 6590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3693 | 2.3693 | 2.3693 | 0.0 | 77.97 Neigh | 0.23991 | 0.23991 | 0.23991 | 0.0 | 7.89 Comm | 0.0988 | 0.0988 | 0.0988 | 0.0 | 3.25 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.0029731 | 0.0029731 | 0.0029731 | 0.0 | 0.10 Other | | 0.3278 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 474 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 : 745148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745148 -529.42983 -529.42983 -1674.923 2293.018 1293.3292 -8611.116 -529.42983 0 745200 -529.42984 -529.42984 135947.94 65670.148 44769.696 297403.98 -529.42984 0 745300 -529.42991 -529.42991 -2479.6908 3220.7048 -448.14283 -10211.634 -529.42991 0 745400 -529.42993 -529.42993 4419.289 5614.9523 2705.748 4937.1667 -529.42993 0 745435 -529.42994 -529.42994 -13205.124 -3668.0642 -1743.4193 -34203.888 -529.42994 0 Loop time of 4.30923 on 1 procs for 287 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.429827284 -529.42994227 -529.42994227 Force two-norm initial, final = 7.26127 27.8029 Force max component initial, final = 6.79126 26.9765 Final line search alpha, max atom move = 9.05011e-08 2.44141e-06 Iterations, force evaluations = 287 5361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3721 | 3.3721 | 3.3721 | 0.0 | 78.25 Neigh | 0.34116 | 0.34116 | 0.34116 | 0.0 | 7.92 Comm | 0.12306 | 0.12306 | 0.12306 | 0.0 | 2.86 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.0029528 | 0.0029528 | 0.0029528 | 0.0 | 0.07 Other | | 0.4699 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 393 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 : 745435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745435 -529.56027 -529.56027 -13850.773 -3726.1479 -1804.6259 -36021.546 -529.56027 0 745500 -529.56027 -529.56027 -2797.2166 3774.7227 -883.46833 -11282.904 -529.56027 0 745600 -529.56034 -529.56034 -13494.65 -3221.3623 -2317.8073 -34944.78 -529.56034 0 745700 -529.56035 -529.56035 1392.3839 -4152.6888 10431.628 -2101.7876 -529.56035 0 745777 -529.56038 -529.56038 -17069.284 -4182.6267 -4205.5843 -42819.641 -529.56038 0 Loop time of 3.5171 on 1 procs for 342 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.560268606 -529.560378337 -529.560378337 Force two-norm initial, final = 29.2051 34.7129 Force max component initial, final = 28.4099 33.7728 Final line search alpha, max atom move = 7.22891e-08 2.44141e-06 Iterations, force evaluations = 342 6326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6517 | 2.6517 | 2.6517 | 0.0 | 75.39 Neigh | 0.37666 | 0.37666 | 0.37666 | 0.0 | 10.71 Comm | 0.128 | 0.128 | 0.128 | 0.0 | 3.64 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.00 Modify | 0.0031288 | 0.0031288 | 0.0031288 | 0.0 | 0.09 Other | | 0.3575 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 462 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 : 745777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745777 -525.82451 -525.82451 14205295 10289742 108046.7 32218096 -525.82451 0 745800 -527.29409 -527.29409 473057.47 -11692.333 372691.49 1058173.2 -527.29409 0 745900 -527.29796 -527.29796 18250.474 14288.428 5008.2227 35454.772 -527.29796 0 746000 -527.29798 -527.29798 5640.5478 5695.6714 3983.2335 7242.7385 -527.29798 0 746059 -527.298 -527.298 -16986.239 -10360.295 1575.2838 -42173.705 -527.298 0 Loop time of 2.67517 on 1 procs for 282 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.824509025 -527.297996541 -527.297996541 Force two-norm initial, final = 27988.8 37.1458 Force max component initial, final = 25411 33.2636 Final line search alpha, max atom move = 1.46789e-07 4.88273e-06 Iterations, force evaluations = 282 4980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1278 | 2.1278 | 2.1278 | 0.0 | 79.54 Neigh | 0.18334 | 0.18334 | 0.18334 | 0.0 | 6.85 Comm | 0.063447 | 0.063447 | 0.063447 | 0.0 | 2.37 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Modify | 0.0023236 | 0.0023236 | 0.0023236 | 0.0 | 0.09 Other | | 0.2982 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 318 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 : 746059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746059 -529.77007 -529.77007 -31151.831 -20439.119 1354.496 -74370.87 -529.77007 0 746100 -529.77007 -529.77007 2970.5206 3244.4815 4478.2822 1188.7981 -529.77007 0 746200 -529.77009 -529.77009 20815.69 6386.8429 15407.461 40652.768 -529.77009 0 746300 -529.77077 -529.77077 -2394.4704 6805.6555 -4179.8182 -9809.2485 -529.77077 0 746319 -529.77078 -529.77078 -16084.712 -4568.1362 -3364.4262 -40321.573 -529.77078 0 Loop time of 2.05624 on 1 procs for 260 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.770068523 -529.770777473 -529.770777473 Force two-norm initial, final = 61.7113 32.5203 Force max component initial, final = 58.6592 31.8107 Final line search alpha, max atom move = 7.6748e-08 2.44141e-06 Iterations, force evaluations = 260 4707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5889 | 1.5889 | 1.5889 | 0.0 | 77.27 Neigh | 0.17312 | 0.17312 | 0.17312 | 0.0 | 8.42 Comm | 0.057766 | 0.057766 | 0.057766 | 0.0 | 2.81 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.0021229 | 0.0021229 | 0.0021229 | 0.0 | 0.10 Other | | 0.2342 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 300 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 : 746319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746319 -529.84233 -529.84233 -16601.322 -4848.3428 -3369.9094 -41585.714 -529.84233 0 746400 -529.84235 -529.84235 -1265.0689 6242.2128 -2654.019 -7383.4005 -529.84235 0 746500 -529.84237 -529.84237 -4214.1457 3783.3543 -2370.8653 -14054.926 -529.84237 0 746600 -529.84246 -529.84246 -798.39498 1287.9009 2733.3895 -6416.4753 -529.84246 0 746700 -529.84248 -529.84248 -14291.858 9710.7317 -16566.839 -36019.467 -529.84248 0 746800 -529.84255 -529.84255 -11264.242 -963.74931 -3376.5765 -29452.401 -529.84255 0 746852 -529.84255 -529.84255 -944.24896 2540.2592 1242.9121 -6615.9182 -529.84255 0 Loop time of 4.45981 on 1 procs for 533 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.842332329 -529.842552755 -529.842552755 Force two-norm initial, final = 33.5291 5.9217 Force max component initial, final = 32.8065 5.2196 Final line search alpha, max atom move = 2.31779e-07 1.2098e-06 Iterations, force evaluations = 533 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5238 | 3.5238 | 3.5238 | 0.0 | 79.01 Neigh | 0.30424 | 0.30424 | 0.30424 | 0.0 | 6.82 Comm | 0.18696 | 0.18696 | 0.18696 | 0.0 | 4.19 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.00 Modify | 0.0045588 | 0.0045588 | 0.0045588 | 0.0 | 0.10 Other | | 0.4402 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 696 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 : 746852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746852 -529.88888 -529.88888 -1390.1623 2159.0005 1225.7141 -7555.2016 -529.88888 0 746900 -529.88889 -529.88889 -9283.3375 -6914.6927 4205.7126 -25141.032 -529.88889 0 747000 -529.88889 -529.88889 -11438.98 -7119.6633 2692.8339 -29890.112 -529.88889 0 747100 -529.89012 -529.89012 -1294.5562 705.69912 1402.0293 -5991.3971 -529.89012 0 747200 -529.8902 -529.8902 -4272.6078 -2639.5519 2356.6391 -12534.911 -529.8902 0 747300 -529.89168 -529.89168 -6095.8699 -1916.8599 -1647.8497 -14722.9 -529.89168 0 747391 -529.89488 -529.89488 -13834.701 -6865.7415 -6395.7157 -28242.646 -529.89488 0 Loop time of 4.48123 on 1 procs for 539 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.888883766 -529.894882382 -529.894882393 Force two-norm initial, final = 6.53801 23.8342 Force max component initial, final = 5.96056 22.332 Final line search alpha, max atom move = 2.11762e-06 4.72908e-05 Iterations, force evaluations = 539 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5389 | 3.5389 | 3.5389 | 0.0 | 78.97 Neigh | 0.26426 | 0.26426 | 0.26426 | 0.0 | 5.90 Comm | 0.15942 | 0.15942 | 0.15942 | 0.0 | 3.56 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.025093 | 0.025093 | 0.025093 | 0.0 | 0.56 Other | | 0.4935 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 665 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 : 747391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747391 -529.91762 -529.91762 -14187.486 -7310.5213 -6409.8193 -28842.116 -529.91762 0 747400 -529.91762 -529.91762 -5807.0537 -3850.1532 -3271.2029 -10299.805 -529.91762 0 747500 -529.91767 -529.91767 -13472.023 -6916.3215 -6186.3646 -27313.384 -529.91767 0 747600 -529.91768 -529.91768 -639.81687 -1776.925 -1206.8725 1064.3469 -529.91768 0 747700 -529.91815 -529.91815 -5443.6431 -4241.7814 -1969.4797 -10119.668 -529.91815 0 747800 -529.91816 -529.91816 -5080.1627 -3909.2954 -2295.5825 -9035.6101 -529.91816 0 747900 -529.91825 -529.91825 -95456.792 -33813.638 -39887.686 -212669.05 -529.91825 0 747940 -529.91839 -529.91839 -2835.0388 -1879.1313 -1963.8217 -4662.1633 -529.91839 0 Loop time of 5.6008 on 1 procs for 549 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.917615018 -529.918389407 -529.918389414 Force two-norm initial, final = 24.3591 5.33605 Force max component initial, final = 22.7918 3.68318 Final line search alpha, max atom move = 2.1853e-07 8.04885e-07 Iterations, force evaluations = 549 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4548 | 4.4548 | 4.4548 | 0.0 | 79.54 Neigh | 0.26815 | 0.26815 | 0.26815 | 0.0 | 4.79 Comm | 0.18706 | 0.18706 | 0.18706 | 0.0 | 3.34 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.0051355 | 0.0051355 | 0.0051355 | 0.0 | 0.09 Other | | 0.6855 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 527 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 : 747940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747940 -529.91944 -529.91944 -3032.626 -2279.7894 -1919.4234 -4898.6652 -529.91944 0 748000 -529.91946 -529.91946 -8267.3903 -539.91132 -8207.7557 -16054.504 -529.91946 0 748100 -529.91949 -529.91949 -54402.557 -44817.178 285.26654 -118675.76 -529.91949 0 748108 -529.91949 -529.91949 -54357.544 -44798.086 301.60292 -118576.15 -529.91949 0 Loop time of 1.62359 on 1 procs for 168 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.919435089 -529.919488728 -529.919488728 Force two-norm initial, final = 5.56412 101.335 Force max component initial, final = 3.87012 93.6776 Final line search alpha, max atom move = 5.21236e-08 4.88281e-06 Iterations, force evaluations = 168 3161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3173 | 1.3173 | 1.3173 | 0.0 | 81.13 Neigh | 0.069174 | 0.069174 | 0.069174 | 0.0 | 4.26 Comm | 0.046409 | 0.046409 | 0.046409 | 0.0 | 2.86 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.0017464 | 0.0017464 | 0.0017464 | 0.0 | 0.11 Other | | 0.1889 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 168 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 : 748108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748108 -529.90197 -529.90197 -54368.821 -45075.4 427.84571 -118458.91 -529.90197 0 748200 -529.90204 -529.90204 -19589.64 -10364.479 -6961.5409 -41442.899 -529.90204 0 748300 -529.90237 -529.90237 -33206.45 -13434.371 -14197.532 -71987.447 -529.90237 0 748400 -529.90238 -529.90238 -79.221571 -1049.8857 -572.73066 1384.9517 -529.90238 0 748500 -529.90242 -529.90242 -13998.341 -6409.35 -6139.8008 -29445.872 -529.90242 0 748599 -529.90245 -529.90245 -5111.2276 -3289.568 -2225.0363 -9819.0787 -529.90245 0 Loop time of 5.15892 on 1 procs for 491 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.901968724 -529.902454082 -529.902454082 Force two-norm initial, final = 101.326 8.55056 Force max component initial, final = 93.5851 7.75606 Final line search alpha, max atom move = 1.57387e-07 1.2207e-06 Iterations, force evaluations = 491 9207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9712 | 3.9712 | 3.9712 | 0.0 | 76.98 Neigh | 0.27131 | 0.27131 | 0.27131 | 0.0 | 5.26 Comm | 0.24061 | 0.24061 | 0.24061 | 0.0 | 4.66 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.0049825 | 0.0049825 | 0.0049825 | 0.0 | 0.10 Other | | 0.6708 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 571 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 : 748599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748599 -529.87138 -529.87138 -4927.4433 -3379.5092 -2021.0981 -9381.7227 -529.87138 0 748600 -529.87138 -529.87138 -1474.7763 -1941.6708 -741.60427 -1741.0538 -529.87138 0 748700 -529.8714 -529.8714 -5450.4447 -2549.7659 -3303.7917 -10497.776 -529.8714 0 748800 -529.87141 -529.87141 -1505.2604 142.59935 -2853.5665 -1804.8139 -529.87141 0 748900 -529.87264 -529.87264 -11894.256 -13090.783 3641.1552 -26233.14 -529.87264 0 749000 -529.87265 -529.87265 -2501.7638 -2449.8184 495.38227 -5550.8553 -529.87265 0 749100 -529.87265 -529.87265 -4545.4075 -3251.8896 -365.60732 -10018.726 -529.87265 0 749118 -529.87265 -529.87265 -6943.7927 -1102.5856 -4458.6624 -15270.13 -529.87265 0 Loop time of 4.29381 on 1 procs for 519 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.871380959 -529.872654226 -529.872654305 Force two-norm initial, final = 8.20983 12.9348 Force max component initial, final = 7.41069 12.0564 Final line search alpha, max atom move = 7.33405e-08 8.84221e-07 Iterations, force evaluations = 519 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4398 | 3.4398 | 3.4398 | 0.0 | 80.11 Neigh | 0.23749 | 0.23749 | 0.23749 | 0.0 | 5.53 Comm | 0.14373 | 0.14373 | 0.14373 | 0.0 | 3.35 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.0048227 | 0.0048227 | 0.0048227 | 0.0 | 0.11 Other | | 0.4679 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 502 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 : 749118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749118 -529.8348 -529.8348 -6575.3675 -964.79121 -4195.3636 -14565.948 -529.8348 0 749200 -529.83482 -529.83482 -3786.2055 -339.07692 -2512.9425 -8506.597 -529.83482 0 749209 -529.83482 -529.83482 -3783.9272 -338.14859 -2512.0791 -8501.5538 -529.83482 0 Loop time of 1.00399 on 1 procs for 91 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.834802918 -529.834816726 -529.834816726 Force two-norm initial, final = 12.3361 7.34569 Force max component initial, final = 11.5007 6.71251 Final line search alpha, max atom move = 1.81855e-07 1.2207e-06 Iterations, force evaluations = 91 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80099 | 0.80099 | 0.80099 | 0.0 | 79.78 Neigh | 0.079264 | 0.079264 | 0.079264 | 0.0 | 7.89 Comm | 0.040448 | 0.040448 | 0.040448 | 0.0 | 4.03 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.09 Other | | 0.0824 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 138 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 : 749209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749209 -529.79751 -529.79751 -3301.4798 -48.72999 -2229.3113 -7626.398 -529.79751 0 749259 -529.79751 -529.79751 -4677.0664 1600.57 -4966.708 -10665.061 -529.79751 0 Loop time of 0.591136 on 1 procs for 50 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.797508957 -529.797512651 -529.797512651 Force two-norm initial, final = 6.61769 9.55511 Force max component initial, final = 6.02151 8.42073 Final line search alpha, max atom move = 1.44964e-07 1.2207e-06 Iterations, force evaluations = 50 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47199 | 0.47199 | 0.47199 | 0.0 | 79.84 Neigh | 0.055778 | 0.055778 | 0.055778 | 0.0 | 9.44 Comm | 0.012828 | 0.012828 | 0.012828 | 0.0 | 2.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.07 Other | | 0.05011 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 80 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 : 749259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749259 -529.76497 -529.76497 -4216.858 1817.8239 -4716.1315 -9752.2665 -529.76497 0 749300 -529.76497 -529.76497 -844.9685 652.82855 -997.22163 -2190.5124 -529.76497 0 749368 -529.76497 -529.76497 -779.8977 988.83478 -1266.2706 -2062.2573 -529.76497 0 Loop time of 1.43935 on 1 procs for 109 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.764971776 -529.764972943 -529.764972943 Force two-norm initial, final = 8.8456 2.45963 Force max component initial, final = 7.70002 1.62828 Final line search alpha, max atom move = 3.74738e-07 6.10179e-07 Iterations, force evaluations = 109 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0485 | 1.0485 | 1.0485 | 0.0 | 72.84 Neigh | 0.16796 | 0.16796 | 0.16796 | 0.0 | 11.67 Comm | 0.029839 | 0.029839 | 0.029839 | 0.0 | 2.07 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.07 Other | | 0.192 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 187 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 : 749368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749368 -521.35678 -521.35678 -10545998 28895096 -12097358 -48435731 -521.35678 0 749400 -528.41187 -528.41187 -747211.9 -483297.03 -62385.04 -1695953.6 -528.41187 0 749500 -528.41692 -528.41692 -112668.3 -71821.601 74697.23 -340880.54 -528.41692 0 749600 -528.41875 -528.41875 -48040.308 -30713.938 -21498.088 -91908.899 -528.41875 0 749609 -528.41875 -528.41875 -48039.982 -30713.778 -21497.958 -91908.209 -528.41875 0 Loop time of 2.07833 on 1 procs for 241 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.356779105 -528.418752761 -528.418752761 Force two-norm initial, final = 46998.6 82.0785 Force max component initial, final = 38243 72.5936 Final line search alpha, max atom move = 6.72622e-08 4.88281e-06 Iterations, force evaluations = 241 3743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5929 | 1.5929 | 1.5929 | 0.0 | 76.64 Neigh | 0.2083 | 0.2083 | 0.2083 | 0.0 | 10.02 Comm | 0.07781 | 0.07781 | 0.07781 | 0.0 | 3.74 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.0021505 | 0.0021505 | 0.0021505 | 0.0 | 0.10 Other | | 0.1971 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 404 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 : 749609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749609 -529.79176 -529.79176 -81047.545 -113687.37 -27670.728 -101784.53 -529.79176 0 749700 -529.7941 -529.7941 -174845.3 -119249.73 -50285.593 -355000.59 -529.7941 0 749800 -529.79476 -529.79476 -7118.1524 -5194.2046 -3366.6819 -12793.571 -529.79476 0 749900 -529.79477 -529.79477 -4580.2117 -3263.5044 -1285.4129 -9191.7179 -529.79477 0 750000 -529.79478 -529.79478 -847.06166 -384.92651 -398.17 -1758.0885 -529.79478 0 750100 -529.79479 -529.79479 -4698.8903 -1735.1324 -1542.7363 -10818.802 -529.79479 0 750163 -529.79538 -529.79538 -19800.55 -8999.2206 -9507.3605 -40895.069 -529.79538 0 Loop time of 5.40029 on 1 procs for 554 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.791761051 -529.795384153 -529.795384154 Force two-norm initial, final = 125.679 34.3038 Force max component initial, final = 89.7861 32.2972 Final line search alpha, max atom move = 7.55079e-08 2.43869e-06 Iterations, force evaluations = 554 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3007 | 4.3007 | 4.3007 | 0.0 | 79.64 Neigh | 0.28821 | 0.28821 | 0.28821 | 0.0 | 5.34 Comm | 0.23369 | 0.23369 | 0.23369 | 0.0 | 4.33 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.0054536 | 0.0054536 | 0.0054536 | 0.0 | 0.10 Other | | 0.5721 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 444 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 : 750163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750163 -529.77125 -529.77125 -17975.436 -5834.0513 -8920.871 -39171.386 -529.77125 0 750200 -529.77125 -529.77125 -3441.8283 1478.2081 -4816.9372 -6986.7556 -529.77125 0 750211 -529.77125 -529.77125 -3340.6436 1517.5319 -4776.6664 -6762.7962 -529.77125 0 Loop time of 0.36758 on 1 procs for 48 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 = -529.771251275 -529.77125283 -529.77125283 Force two-norm initial, final = 32.4595 7.11643 Force max component initial, final = 30.9347 5.34076 Final line search alpha, max atom move = 2.28549e-07 1.22063e-06 Iterations, force evaluations = 48 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28234 | 0.28234 | 0.28234 | 0.0 | 76.81 Neigh | 0.032753 | 0.032753 | 0.032753 | 0.0 | 8.91 Comm | 0.013601 | 0.013601 | 0.013601 | 0.0 | 3.70 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.13 Other | | 0.03841 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 80 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 : 750211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750211 -529.48291 -529.48291 174323.25 15551.657 114109.66 393308.42 -529.48291 0 750300 -530.80885 -530.80885 -13434.936 7265.8341 -17813.494 -29757.148 -530.80885 0 750400 -530.80999 -530.80999 -20118.706 14017.297 -29784.544 -44588.871 -530.80999 0 750500 -530.81051 -530.81051 -23910.61 -10217.201 -9093.3535 -52421.277 -530.81051 0 750600 -530.81089 -530.81089 -12613.948 -9608.2092 -892.60926 -27341.027 -530.81089 0 750646 -530.81092 -530.81092 -23279 -10900.397 -8084.9349 -50851.669 -530.81092 0 Loop time of 3.96671 on 1 procs for 435 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.482910806 -530.810917333 -530.810917333 Force two-norm initial, final = 346.465 42.547 Force max component initial, final = 310.606 40.158 Final line search alpha, max atom move = 6.0795e-08 2.44141e-06 Iterations, force evaluations = 435 7880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0601 | 3.0601 | 3.0601 | 0.0 | 77.15 Neigh | 0.33546 | 0.33546 | 0.33546 | 0.0 | 8.46 Comm | 0.185 | 0.185 | 0.185 | 0.0 | 4.66 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.0043709 | 0.0043709 | 0.0043709 | 0.0 | 0.11 Other | | 0.3817 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 571 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 : 750646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750646 -517.89292 -517.89292 20009782 1246147.9 13382352 45400845 -517.89292 0 750700 -527.4464 -527.4464 -724977.78 -242039.23 -319941.71 -1612952.4 -527.4464 0 750800 -527.45125 -527.45125 -65759.918 -33563.638 -17254.594 -146461.52 -527.45125 0 750900 -527.45155 -527.45155 -24619.486 5584.5628 -24331.724 -55111.295 -527.45155 0 751000 -527.45159 -527.45159 -33560.667 -12325.609 -14169.168 -74187.226 -527.45159 0 751100 -527.45161 -527.45161 -7596.0225 -3382.8966 -3137.8456 -16267.325 -527.45161 0 751200 -527.45161 -527.45161 -71.075704 -554.8676 -198.28524 539.92573 -527.45161 0 751215 -527.45161 -527.45161 -2309.4004 -1699.6844 -895.09713 -4333.4196 -527.45161 0 Loop time of 5.14229 on 1 procs for 569 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.892920848 -527.451612601 -527.451612601 Force two-norm initial, final = 38496.7 3.88485 Force max component initial, final = 35855 3.4221 Final line search alpha, max atom move = 3.5669e-07 1.22063e-06 Iterations, force evaluations = 569 9936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0234 | 4.0234 | 4.0234 | 0.0 | 78.24 Neigh | 0.40038 | 0.40038 | 0.40038 | 0.0 | 7.79 Comm | 0.19407 | 0.19407 | 0.19407 | 0.0 | 3.77 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.00 Modify | 0.0054476 | 0.0054476 | 0.0054476 | 0.0 | 0.11 Other | | 0.5188 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 825 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 : 751215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751215 -521.66459 -521.66459 5685073.3 12862983 792938.02 3399298.4 -521.66459 0 751300 -527.71621 -527.71621 -124240.25 -107025.31 5697.5399 -271392.97 -527.71621 0 751400 -532.34727 -532.34727 69460.256 24297.228 34320.531 149763.01 -532.34727 0 751425 -532.3474 -532.3474 -6513.6782 -309.18366 2227.0241 -21458.875 -532.3474 0 Loop time of 1.71795 on 1 procs for 210 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.664592048 -532.347398624 -532.347398624 Force two-norm initial, final = 10672.2 31.7003 Force max component initial, final = 10158.8 16.9751 Final line search alpha, max atom move = 1.43823e-07 2.44141e-06 Iterations, force evaluations = 210 3243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4019 | 1.4019 | 1.4019 | 0.0 | 81.60 Neigh | 0.068842 | 0.068842 | 0.068842 | 0.0 | 4.01 Comm | 0.072083 | 0.072083 | 0.072083 | 0.0 | 4.20 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.0018289 | 0.0018289 | 0.0018289 | 0.0 | 0.11 Other | | 0.1733 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 161 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751425 -531.48288 -531.48288 -39060.559 -24213.728 -14276.143 -78691.807 -531.48288 0 751500 -531.48294 -531.48294 -124323.69 -55279.69 -49183.907 -268507.46 -531.48294 0 751600 -531.48307 -531.48307 -5098.4675 -8830.5816 -1959.1162 -4505.7047 -531.48307 0 751700 -531.48589 -531.48589 -16751.425 -9680.9709 -7354.5824 -33218.723 -531.48589 0 751800 -531.48591 -531.48591 -3204.0448 -5391.6086 -1064.22 -3156.3057 -531.48591 0 751900 -531.48592 -531.48592 -15556.736 -12053.105 -4083.999 -30533.103 -531.48592 0 751988 -531.48615 -531.48615 -20713.337 -8858.0674 -11045.145 -42236.798 -531.48615 0 Loop time of 5.82218 on 1 procs for 563 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.482884694 -531.486153087 -531.486153182 Force two-norm initial, final = 69.7137 35.6821 Force max component initial, final = 62.2326 33.3663 Final line search alpha, max atom move = 8.1349e-07 2.71431e-05 Iterations, force evaluations = 563 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.726 | 4.726 | 4.726 | 0.0 | 81.17 Neigh | 0.35296 | 0.35296 | 0.35296 | 0.0 | 6.06 Comm | 0.20053 | 0.20053 | 0.20053 | 0.0 | 3.44 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.00 Modify | 0.0052695 | 0.0052695 | 0.0052695 | 0.0 | 0.09 Other | | 0.5373 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 529 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 : 751988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751988 -531.50279 -531.50279 -20671.244 -8692.5504 -11162.239 -42158.941 -531.50279 0 752000 -531.50279 -531.50279 -4258.2682 -5003.8783 -1910.3306 -5860.5957 -531.50279 0 752048 -531.50279 -531.50279 -15322.306 -9803.3058 -5813.9696 -30349.643 -531.50279 0 Loop time of 0.472725 on 1 procs for 60 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 = -531.502787381 -531.502792701 -531.502792701 Force two-norm initial, final = 35.6269 25.9649 Force max component initial, final = 33.3105 23.9797 Final line search alpha, max atom move = 1.01811e-07 2.44141e-06 Iterations, force evaluations = 60 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37136 | 0.37136 | 0.37136 | 0.0 | 78.56 Neigh | 0.032846 | 0.032846 | 0.032846 | 0.0 | 6.95 Comm | 0.017086 | 0.017086 | 0.017086 | 0.0 | 3.61 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.13 Other | | 0.05079 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 78 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 : 752048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752048 -531.52575 -531.52575 -15471.904 -9886.2686 -5999.46 -30529.985 -531.52575 0 752100 -531.52577 -531.52577 -17328.611 -7997.0616 -9349.1868 -34639.584 -531.52577 0 752200 -531.52577 -531.52577 -12961.424 -7105.1843 -6784.0555 -24995.032 -531.52577 0 752300 -531.52584 -531.52584 -5065.8422 -2338.3522 -5260.0699 -7599.1044 -531.52584 0 752400 -531.52584 -531.52584 -1683.5774 -3023.8419 -1889.1949 -137.69552 -531.52584 0 752489 -531.52585 -531.52585 -4272.7144 -5079.8303 -1855.5397 -5882.7733 -531.52585 0 Loop time of 5.41506 on 1 procs for 441 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.525752016 -531.525852031 -531.525852031 Force two-norm initial, final = 26.146 6.44336 Force max component initial, final = 24.1222 4.64787 Final line search alpha, max atom move = 2.62636e-07 1.2207e-06 Iterations, force evaluations = 441 8084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3031 | 4.3031 | 4.3031 | 0.0 | 79.46 Neigh | 0.33337 | 0.33337 | 0.33337 | 0.0 | 6.16 Comm | 0.21022 | 0.21022 | 0.21022 | 0.0 | 3.88 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.00 Modify | 0.0042114 | 0.0042114 | 0.0042114 | 0.0 | 0.08 Other | | 0.5641 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 473 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 : 752489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752489 -531.55563 -531.55563 -4506.2032 -5331.5694 -2083.6685 -6103.3717 -531.55563 0 752500 -531.55563 -531.55563 -4250.3594 -5232.2509 -1981.5317 -5537.2957 -531.55563 0 752600 -531.55564 -531.55564 -14918.379 -11140.126 -4455.014 -29159.999 -531.55564 0 752700 -531.55565 -531.55565 -5077.8072 -1637.9506 -6228.9254 -7366.5454 -531.55565 0 752800 -531.55565 -531.55565 -1772.1208 -2607.1972 -2636.597 -72.568178 -531.55565 0 752900 -531.55566 -531.55566 -1771.8194 -2605.1399 -2634.5767 -75.741702 -531.55566 0 753000 -531.55566 -531.55566 -1771.5242 -2603.118 -2632.5919 -78.862727 -531.55566 0 753035 -531.55566 -531.55566 -5090.3332 -3832.1952 -4015.7404 -7423.0638 -531.55566 0 Loop time of 5.9108 on 1 procs for 546 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.555630426 -531.555659547 -531.555659617 Force two-norm initial, final = 6.75542 7.44578 Force max component initial, final = 4.82219 5.8648 Final line search alpha, max atom move = 7.02958e-08 4.1227e-07 Iterations, force evaluations = 546 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7206 | 4.7206 | 4.7206 | 0.0 | 79.86 Neigh | 0.40166 | 0.40166 | 0.40166 | 0.0 | 6.80 Comm | 0.18879 | 0.18879 | 0.18879 | 0.0 | 3.19 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.0048156 | 0.0048156 | 0.0048156 | 0.0 | 0.08 Other | | 0.5948 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 684 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 : 753035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753035 -531.58954 -531.58954 -5525.259 -4130.1959 -4311.9114 -8133.6699 -531.58954 0 753100 -531.58958 -531.58958 -13278.628 -8370.2966 -6303.8935 -25161.695 -531.58958 0 753200 -531.58966 -531.58966 -6915.3473 -2196.1478 -7345.8774 -11204.017 -531.58966 0 753300 -531.58982 -531.58982 -158521.04 -62889.736 -65703.639 -346969.74 -531.58982 0 753400 -531.58986 -531.58986 -5415.9321 -2156.9652 -5817.3247 -8273.5064 -531.58986 0 753500 -531.58987 -531.58987 146.33013 -1818.0401 -1760.6821 4017.7126 -531.58987 0 753597 -531.58987 -531.58987 -12293.153 -6425.2973 -6944.8758 -23509.287 -531.58987 0 Loop time of 5.52076 on 1 procs for 562 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.589535712 -531.589872932 -531.589872932 Force two-norm initial, final = 8.10684 20.2773 Force max component initial, final = 6.42624 18.5718 Final line search alpha, max atom move = 7.67716e-07 1.42579e-05 Iterations, force evaluations = 562 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3079 | 4.3079 | 4.3079 | 0.0 | 78.03 Neigh | 0.39796 | 0.39796 | 0.39796 | 0.0 | 7.21 Comm | 0.1494 | 0.1494 | 0.1494 | 0.0 | 2.71 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.00 Modify | 0.0047164 | 0.0047164 | 0.0047164 | 0.0 | 0.09 Other | | 0.6607 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 695 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 : 753597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753597 -531.6206 -531.6206 -12529.804 -6468.1558 -7189.1304 -23932.125 -531.6206 0 753600 -531.6206 -531.6206 -1708.2986 -2463.3297 -2673.0963 11.530203 -531.6206 0 753700 -531.62062 -531.62062 3169.9073 -441.11965 -822.61245 10773.454 -531.62062 0 753800 -531.62063 -531.62063 -16985.778 -6167.2715 -10964.8 -33825.261 -531.62063 0 753847 -531.62064 -531.62064 -4775.7631 -4361.4746 -3137.7119 -6828.1029 -531.62064 0 Loop time of 3.15524 on 1 procs for 250 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.620595025 -531.620637839 -531.620637839 Force two-norm initial, final = 20.6512 7.02924 Force max component initial, final = 18.9062 5.39406 Final line search alpha, max atom move = 2.26302e-07 1.22069e-06 Iterations, force evaluations = 250 4561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4981 | 2.4981 | 2.4981 | 0.0 | 79.17 Neigh | 0.22226 | 0.22226 | 0.22226 | 0.0 | 7.04 Comm | 0.10799 | 0.10799 | 0.10799 | 0.0 | 3.42 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.0025122 | 0.0025122 | 0.0025122 | 0.0 | 0.08 Other | | 0.3243 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 283 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 : 753847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753847 -526.75346 -526.75346 -23190376 -13866839 -3240053.8 -52464235 -526.75346 0 753900 -532.75206 -532.75206 -711364.44 -509980.66 -35465.675 -1588647 -532.75206 0 754000 -532.76056 -532.76056 -205027.92 -100860.06 -55152.123 -459071.57 -532.76056 0 754100 -532.76526 -532.76526 -125919.8 -188769.01 93877.177 -282867.56 -532.76526 0 754200 -532.76625 -532.76625 -64539.742 -29762.656 -20728.716 -143127.85 -532.76625 0 754300 -533.54392 -533.54392 -4275291.2 2583618.6 -6042665.8 -9366826.3 -533.54392 0 754400 -533.74108 -533.74108 -3685.3064 -12251.136 7614.2148 -6418.9981 -533.74108 0 754473 -533.74108 -533.74108 -1880.9643 882.1495 -4625.7264 -1899.3159 -533.74108 0 Loop time of 4.7421 on 1 procs for 626 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.753461796 -533.741079536 -533.741079566 Force two-norm initial, final = 44931 4.45623 Force max component initial, final = 41445.7 3.65348 Final line search alpha, max atom move = 5.64882e-08 2.06378e-07 Iterations, force evaluations = 626 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6259 | 3.6259 | 3.6259 | 0.0 | 76.46 Neigh | 0.50305 | 0.50305 | 0.50305 | 0.0 | 10.61 Comm | 0.18339 | 0.18339 | 0.18339 | 0.0 | 3.87 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.0046098 | 0.0046098 | 0.0046098 | 0.0 | 0.10 Other | | 0.425 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 967 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 : 754473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754473 -531.6439 -531.6439 -3194.1156 521.31048 -4638.7785 -5464.8789 -531.6439 0 754500 -531.64391 -531.64391 5402.9674 3343.5328 -699.60611 13564.976 -531.64391 0 754600 -531.64391 -531.64391 -22859.615 -9318.4036 -10257.158 -49003.284 -531.64391 0 754700 -531.64392 -531.64392 425.83551 -631.49938 -607.19893 2516.2048 -531.64392 0 754800 -531.64399 -531.64399 11761.154 4557.7565 3172.041 27553.665 -531.64399 0 754900 -531.64403 -531.64403 -2495.0385 -1673.4712 -1697.2054 -4114.439 -531.64403 0 755000 -531.64405 -531.64405 1389.6244 -195.05985 -129.97607 4493.909 -531.64405 0 755002 -531.64405 -531.64405 2452.8763 167.07449 372.61772 6818.9368 -531.64405 0 Loop time of 4.6679 on 1 procs for 529 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.64390491 -531.64404929 -531.644049383 Force two-norm initial, final = 5.88899 5.88729 Force max component initial, final = 4.31487 5.38366 Final line search alpha, max atom move = 5.1235e-07 2.75832e-06 Iterations, force evaluations = 529 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6184 | 3.6184 | 3.6184 | 0.0 | 77.52 Neigh | 0.29423 | 0.29423 | 0.29423 | 0.0 | 6.30 Comm | 0.19909 | 0.19909 | 0.19909 | 0.0 | 4.27 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.0050313 | 0.0050313 | 0.0050313 | 0.0 | 0.11 Other | | 0.551 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 644 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 : 755002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755002 -531.62517 -531.62517 2688.0832 565.88389 345.74407 7152.6218 -531.62517 0 755013 -531.62517 -531.62517 -3544.6651 -1758.0634 -2235.438 -6640.4939 -531.62517 0 Loop time of 0.166889 on 1 procs for 11 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.625173926 -531.625173931 -531.625173931 Force two-norm initial, final = 6.12444 5.89646 Force max component initial, final = 5.64715 5.24281 Final line search alpha, max atom move = 2.32834e-07 1.2207e-06 Iterations, force evaluations = 11 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12104 | 0.12104 | 0.12104 | 0.0 | 72.53 Neigh | 0.008929 | 0.008929 | 0.008929 | 0.0 | 5.35 Comm | 0.027753 | 0.027753 | 0.027753 | 0.0 | 16.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.06 Other | | 0.009062 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 22 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 : 755013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755013 -531.58309 -531.58309 -3212.0866 -1350.7972 -2197.8932 -6087.5695 -531.58309 0 755100 -531.58333 -531.58333 -12482.73 -4276.9744 -6262.6683 -26908.547 -531.58333 0 755200 -531.58334 -531.58334 -3258.6829 -472.73689 -2711.4377 -6591.8742 -531.58334 0 755300 -531.58334 -531.58334 -3501.386 -2757.2514 -642.08758 -7104.8192 -531.58334 0 755301 -531.58334 -531.58334 -3501.329 -2757.2296 -642.06447 -7104.693 -531.58334 0 Loop time of 2.69726 on 1 procs for 288 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.583085162 -531.583339879 -531.583339879 Force two-norm initial, final = 5.39549 6.20592 Force max component initial, final = 4.80627 5.60861 Final line search alpha, max atom move = 2.17644e-07 1.22068e-06 Iterations, force evaluations = 288 5539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1559 | 2.1559 | 2.1559 | 0.0 | 79.93 Neigh | 0.21846 | 0.21846 | 0.21846 | 0.0 | 8.10 Comm | 0.082283 | 0.082283 | 0.082283 | 0.0 | 3.05 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.0029714 | 0.0029714 | 0.0029714 | 0.0 | 0.11 Other | | 0.2376 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 399 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 : 755301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755301 -531.51747 -531.51747 -3163.6541 -2455.9431 -598.68866 -6436.3306 -531.51747 0 755400 -531.51747 -531.51747 -3506.3136 -2740.1833 -577.51372 -7201.2438 -531.51747 0 755473 -531.51747 -531.51747 -2962.8244 -3259.6076 374.25926 -6003.1249 -531.51747 0 Loop time of 1.58642 on 1 procs for 172 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.517467523 -531.517468994 -531.517468994 Force two-norm initial, final = 5.60561 5.56092 Force max component initial, final = 5.08106 4.73907 Final line search alpha, max atom move = 2.57582e-07 1.2207e-06 Iterations, force evaluations = 172 3325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2456 | 1.2456 | 1.2456 | 0.0 | 78.52 Neigh | 0.12445 | 0.12445 | 0.12445 | 0.0 | 7.84 Comm | 0.063688 | 0.063688 | 0.063688 | 0.0 | 4.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.0018535 | 0.0018535 | 0.0018535 | 0.0 | 0.12 Other | | 0.1508 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 232 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755473 -531.42786 -531.42786 -2638.5294 -3099.2479 408.76435 -5225.1046 -531.42786 0 755500 -531.42786 -531.42786 -2908.6072 -3510.894 610.59989 -5825.5276 -531.42786 0 755600 -531.42786 -531.42786 -1022.4194 -327.76716 -1100.4413 -1639.0499 -531.42786 0 755700 -531.42786 -531.42786 1027.0895 -1312.2186 1506.8784 2886.6086 -531.42786 0 755774 -531.42786 -531.42786 -3462.4015 -2986.4777 -349.05867 -7051.6681 -531.42786 0 Loop time of 2.99535 on 1 procs for 301 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.427855705 -531.427857403 -531.427857403 Force two-norm initial, final = 4.94348 6.17444 Force max component initial, final = 4.12487 5.56681 Final line search alpha, max atom move = 2.19282e-07 1.2207e-06 Iterations, force evaluations = 301 5784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3093 | 2.3093 | 2.3093 | 0.0 | 77.09 Neigh | 0.27948 | 0.27948 | 0.27948 | 0.0 | 9.33 Comm | 0.11975 | 0.11975 | 0.11975 | 0.0 | 4.00 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.003155 | 0.003155 | 0.003155 | 0.0 | 0.11 Other | | 0.2836 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 480 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 : 755774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755774 -531.31697 -531.31697 -3094.8905 -2885.4182 -271.90976 -6127.3435 -531.31697 0 755800 -531.31697 -531.31697 -3854.7247 -2612.0294 -1143.4556 -7808.6893 -531.31697 0 755900 -531.31697 -531.31697 -3475.4239 -3254.9857 -195.52074 -6975.7654 -531.31697 0 755922 -531.31697 -531.31697 -1163.83 -830.07995 -810.04284 -1851.3673 -531.31697 0 Loop time of 1.61913 on 1 procs for 148 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.316972515 -531.316973227 -531.316973227 Force two-norm initial, final = 5.45931 1.81757 Force max component initial, final = 4.83712 1.46153 Final line search alpha, max atom move = 4.17612e-07 6.10352e-07 Iterations, force evaluations = 148 2876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2848 | 1.2848 | 1.2848 | 0.0 | 79.35 Neigh | 0.10517 | 0.10517 | 0.10517 | 0.0 | 6.50 Comm | 0.055654 | 0.055654 | 0.055654 | 0.0 | 3.44 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.0016067 | 0.0016067 | 0.0016067 | 0.0 | 0.10 Other | | 0.1719 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 179 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 : 755922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755922 -531.19504 -531.19504 -1012.8729 -869.20063 -865.80907 -1303.609 -531.19504 0 755995 -531.19891 -531.19891 -93446.03 -129693.21 56207.432 -206852.31 -531.19891 0 Loop time of 0.596161 on 1 procs for 73 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.195042887 -531.198910719 -531.198910719 Force two-norm initial, final = 21.0497 208.798 Force max component initial, final = 10.742 163.292 Final line search alpha, max atom move = 5.98046e-08 9.76562e-06 Iterations, force evaluations = 73 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46596 | 0.46596 | 0.46596 | 0.0 | 78.16 Neigh | 0.056091 | 0.056091 | 0.056091 | 0.0 | 9.41 Comm | 0.01993 | 0.01993 | 0.01993 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.11 Other | | 0.05354 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 134 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755995 -525.84374 -525.84374 -9562000.8 -741778.01 -6276284.9 -21667940 -525.84374 0 756000 -525.90704 -525.90704 -4377259 1122836.6 -4065041.8 -10189572 -525.90704 0 756100 -529.71471 -529.71471 5942.117 32498.704 -24890.608 10218.255 -529.71471 0 756200 -529.71778 -529.71778 -3705.9452 -1742.1864 -2648.6365 -6727.0127 -529.71778 0 756300 -529.71779 -529.71779 -5822.8593 3473.3106 -9296.4109 -11645.477 -529.71779 0 756400 -529.71779 -529.71779 -3146.8879 -3961.5831 -57.115314 -5421.9652 -529.71779 0 756500 -529.71779 -529.71779 -7419.9604 137.326 -7260.953 -15136.254 -529.71779 0 756558 -529.7178 -529.7178 -1887.5075 -5178.0451 1949.6868 -2434.1642 -529.7178 0 Loop time of 5.99056 on 1 procs for 563 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.843743309 -529.717796685 -529.717796748 Force two-norm initial, final = 18716.6 5.78918 Force max component initial, final = 17105.1 4.08738 Final line search alpha, max atom move = 1.47676e-07 6.03609e-07 Iterations, force evaluations = 563 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.744 | 4.744 | 4.744 | 0.0 | 79.19 Neigh | 0.38046 | 0.38046 | 0.38046 | 0.0 | 6.35 Comm | 0.23463 | 0.23463 | 0.23463 | 0.0 | 3.92 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.00 Modify | 0.0088792 | 0.0088792 | 0.0088792 | 0.0 | 0.15 Other | | 0.6224 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 673 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 : 756558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756558 -524.39782 -524.39782 13600240 340956.23 9092448.2 31367316 -524.39782 0 756600 -527.76383 -527.76383 -353665.47 40161.59 -198111.58 -903046.42 -527.76383 0 756700 -527.88331 -527.88331 -225757.92 -283971.45 79253.074 -472555.38 -527.88331 0 756800 -527.9376 -527.9376 -26525.528 -92951.66 56045.725 -42670.649 -527.9376 0 756900 -527.94044 -527.94044 -6026.1199 -2880.8518 -4420.5305 -10776.977 -527.94044 0 757000 -527.94051 -527.94051 3120.458 -5952.5181 7085.4604 8228.4316 -527.94051 0 757100 -527.94052 -527.94052 21.12359 -9340.8252 7770.8661 1633.33 -527.94052 0 757160 -527.94052 -527.94052 -6670.6526 -2678.777 -2758.4252 -14574.756 -527.94052 0 Loop time of 5.2603 on 1 procs for 602 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -524.397817099 -527.940521565 -527.940521676 Force two-norm initial, final = 27250.5 12.4307 Force max component initial, final = 24760.7 11.5064 Final line search alpha, max atom move = 2.32466e-06 2.67486e-05 Iterations, force evaluations = 602 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1585 | 4.1585 | 4.1585 | 0.0 | 79.06 Neigh | 0.39669 | 0.39669 | 0.39669 | 0.0 | 7.54 Comm | 0.18173 | 0.18173 | 0.18173 | 0.0 | 3.45 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.0047772 | 0.0047772 | 0.0047772 | 0.0 | 0.09 Other | | 0.5184 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 696 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 : 757160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757160 -530.73667 -530.73667 -5121.384 -5001.8838 -1959.0291 -8403.2392 -530.73667 0 757200 -530.73667 -530.73667 -4309.801 -4748.0464 -1550.8769 -6630.4796 -530.73667 0 757300 -530.73667 -530.73667 -14711.29 -6733.0847 -7749.2819 -29651.503 -530.73667 0 757400 -530.73668 -530.73668 -3891.4004 -5038.6686 -908.46169 -5727.0709 -530.73668 0 757500 -530.73696 -530.73696 -1560.6445 -1273.9627 -2429.0619 -978.909 -530.73696 0 757526 -530.73696 -530.73696 -3417.5937 -4944.7447 -200.74251 -5107.2938 -530.73696 0 Loop time of 4.84062 on 1 procs for 366 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.736670266 -530.736958795 -530.736958795 Force two-norm initial, final = 8.16587 5.92703 Force max component initial, final = 6.63426 4.03158 Final line search alpha, max atom move = 3.02785e-07 1.2207e-06 Iterations, force evaluations = 366 6858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9693 | 3.9693 | 3.9693 | 0.0 | 82.00 Neigh | 0.30493 | 0.30493 | 0.30493 | 0.0 | 6.30 Comm | 0.14694 | 0.14694 | 0.14694 | 0.0 | 3.04 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.0193 | 0.0193 | 0.0193 | 0.0 | 0.40 Other | | 0.4 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 399 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 : 757526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757526 -530.58374 -530.58374 -3122.3362 -5230.5622 -190.86562 -3945.5808 -530.58374 0 757600 -530.58375 -530.58375 -4393.145 -6490.0613 67.780477 -6757.1542 -530.58375 0 757700 -530.58379 -530.58379 -4780.8807 -3493.3796 -3185.831 -7663.4316 -530.58379 0 757800 -530.5842 -530.5842 -3304.2121 -3513.9567 -1343.4471 -5055.2325 -530.5842 0 757838 -530.5842 -530.5842 -9197.3828 -5121.7745 -4434.6529 -18035.721 -530.5842 0 Loop time of 2.76216 on 1 procs for 312 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.583740954 -530.584197529 -530.584197529 Force two-norm initial, final = 5.60632 15.7831 Force max component initial, final = 4.129 14.2347 Final line search alpha, max atom move = 1.7151e-07 2.4414e-06 Iterations, force evaluations = 312 5651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.119 | 2.119 | 2.119 | 0.0 | 76.72 Neigh | 0.21213 | 0.21213 | 0.21213 | 0.0 | 7.68 Comm | 0.1179 | 0.1179 | 0.1179 | 0.0 | 4.27 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.0024688 | 0.0024688 | 0.0024688 | 0.0 | 0.09 Other | | 0.3106 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 296 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 : 757838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757838 -530.44309 -530.44309 -8853.5283 -5273.8697 -4387.6062 -16899.109 -530.44309 0 757900 -530.4431 -530.4431 -764.21599 -5733.648 2536.7313 904.26872 -530.4431 0 758000 -530.44318 -530.44318 -6344.8495 -3611.5605 -4048.5343 -11374.454 -530.44318 0 758076 -530.4432 -530.4432 -4512.7976 -3180.3445 -3034.8996 -7323.1488 -530.4432 0 Loop time of 2.31585 on 1 procs for 238 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.443093498 -530.443198888 -530.443198888 Force two-norm initial, final = 15.0454 7.24539 Force max component initial, final = 13.3382 5.77984 Final line search alpha, max atom move = 2.112e-07 1.2207e-06 Iterations, force evaluations = 238 4591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8018 | 1.8018 | 1.8018 | 0.0 | 77.80 Neigh | 0.16711 | 0.16711 | 0.16711 | 0.0 | 7.22 Comm | 0.086901 | 0.086901 | 0.086901 | 0.0 | 3.75 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.0020614 | 0.0020614 | 0.0020614 | 0.0 | 0.09 Other | | 0.258 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 250 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 : 758076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758076 -530.32289 -530.32289 -4110.4069 -3128.2943 -2939.1978 -6263.7285 -530.32289 0 758100 -530.32295 -530.32295 -3242.4363 -2695.7376 -2530.7624 -4500.8088 -530.32295 0 758200 -530.32301 -530.32301 -57725.064 -90761.23 43192.428 -125606.39 -530.32301 0 758300 -530.32314 -530.32314 -1133.8847 -1925.9468 -1651.5423 175.83487 -530.32314 0 758400 -530.32316 -530.32316 -3130.1928 -2480.9541 -2625.0795 -4284.5447 -530.32316 0 758500 -530.3232 -530.3232 5372.6607 839.25182 854.73952 14423.991 -530.3232 0 758600 -530.3232 -530.3232 -3922.2452 -4245.6177 -1399.5761 -6121.5417 -530.3232 0 758612 -530.3232 -530.3232 -1351.4714 -1297.999 -2334.8926 -421.52245 -530.3232 0 Loop time of 4.86729 on 1 procs for 536 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.322892363 -530.323204733 -530.323204909 Force two-norm initial, final = 6.65811 3.2734 Force max component initial, final = 4.94372 1.8428 Final line search alpha, max atom move = 7.83979e-08 1.44472e-07 Iterations, force evaluations = 536 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8563 | 3.8563 | 3.8563 | 0.0 | 79.23 Neigh | 0.37599 | 0.37599 | 0.37599 | 0.0 | 7.72 Comm | 0.16436 | 0.16436 | 0.16436 | 0.0 | 3.38 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.0044248 | 0.0044248 | 0.0044248 | 0.0 | 0.09 Other | | 0.4661 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 658 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 : 758612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758612 -530.23183 -530.23183 -926.83794 -1055.6273 -2206.6554 481.76891 -530.23183 0 758700 -530.23185 -530.23185 2409.5419 -380.34717 -240.73931 7849.7122 -530.23185 0 758800 -530.23185 -530.23185 2348.7895 -401.95516 -264.15992 7712.4835 -530.23185 0 758900 -530.23185 -530.23185 2286.3706 -423.68146 -288.69021 7571.4835 -530.23185 0 759000 -530.23186 -530.23186 2224.9716 -444.99635 -312.87126 7432.7824 -530.23186 0 759100 -530.23186 -530.23186 2165.4332 -465.64317 -336.31129 7298.2541 -530.23186 0 759146 -530.23186 -530.23186 -12965.593 -6064.525 -6636.4689 -26195.785 -530.23186 0 Loop time of 5.29403 on 1 procs for 534 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.231829084 -530.231863873 -530.2318639 Force two-norm initial, final = 3.36544 22.5262 Force max component initial, final = 1.74151 20.6738 Final line search alpha, max atom move = 4.07916e-07 8.43318e-06 Iterations, force evaluations = 534 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1714 | 4.1714 | 4.1714 | 0.0 | 78.79 Neigh | 0.44935 | 0.44935 | 0.44935 | 0.0 | 8.49 Comm | 0.19255 | 0.19255 | 0.19255 | 0.0 | 3.64 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.0044959 | 0.0044959 | 0.0044959 | 0.0 | 0.08 Other | | 0.4762 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 820 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 : 759146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759146 -530.17403 -530.17403 -12660.928 -5889.9562 -6510.0903 -25582.736 -530.17403 0 759200 -530.17404 -530.17404 -19290.826 -8073.7037 -9528.0333 -40270.742 -530.17404 0 759300 -530.17408 -530.17408 -2786.6482 -2401.3859 -2191.6696 -3766.889 -530.17408 0 759400 -530.17423 -530.17423 3397.0221 -1212.8507 1777.2727 9626.6445 -530.17423 0 759500 -530.17441 -530.17441 31835.471 16914.255 4823.046 73769.113 -530.17441 0 759600 -530.17447 -530.17447 18366.572 6013.891 6209.1555 42876.67 -530.17447 0 759662 -530.17449 -530.17449 26227.79 8613.6773 9823.407 60246.284 -530.17449 0 Loop time of 5.2258 on 1 procs for 516 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.174031769 -530.17448516 -530.1744852 Force two-norm initial, final = 22.0518 49.2774 Force max component initial, final = 20.19 47.5423 Final line search alpha, max atom move = 3.65289e-08 1.73667e-06 Iterations, force evaluations = 516 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1949 | 4.1949 | 4.1949 | 0.0 | 80.27 Neigh | 0.32975 | 0.32975 | 0.32975 | 0.0 | 6.31 Comm | 0.18444 | 0.18444 | 0.18444 | 0.0 | 3.53 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.00 Modify | 0.0044947 | 0.0044947 | 0.0044947 | 0.0 | 0.09 Other | | 0.5121 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 616 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 : 759662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759662 -530.14953 -530.14953 26317.382 8590.6334 9875.875 60485.636 -530.14953 0 759700 -530.14953 -530.14953 -27675.678 -12199.507 -11495.306 -59332.22 -530.14953 0 759800 -530.29807 -530.29807 -12631351 3396411.7 -6165479.3 -35124985 -530.29807 0 759900 -531.91051 -531.91051 9662.6075 61257.512 -24662.812 -7606.8772 -531.91051 0 760000 -531.91053 -531.91053 -11247.586 -25698.995 2264.7003 -10308.464 -531.91053 0 760100 -531.91054 -531.91054 -3149.0707 -2112.9713 -1371.8055 -5962.4354 -531.91054 0 760200 -531.91055 -531.91055 1473.599 10114.95 -2839.1438 -2855.0094 -531.91055 0 760211 -531.91055 -531.91055 3845.8882 4152.3027 513.4515 6871.9104 -531.91055 0 Loop time of 4.60693 on 1 procs for 549 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.149525272 -531.910554826 -531.910554968 Force two-norm initial, final = 49.4687 6.83996 Force max component initial, final = 47.7323 5.40779 Final line search alpha, max atom move = 1.5365e-07 8.30907e-07 Iterations, force evaluations = 549 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6263 | 3.6263 | 3.6263 | 0.0 | 78.71 Neigh | 0.34703 | 0.34703 | 0.34703 | 0.0 | 7.53 Comm | 0.15123 | 0.15123 | 0.15123 | 0.0 | 3.28 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.00 Modify | 0.0045311 | 0.0045311 | 0.0045311 | 0.0 | 0.10 Other | | 0.4778 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 613 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 : 760211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760211 -530.1661 -530.1661 6942.8696 11307.171 731.08975 8790.3479 -530.1661 0 760300 -530.16611 -530.16611 -8968.932 -3422.5043 2964.872 -26449.164 -530.16611 0 760400 -530.16612 -530.16612 -5387.5063 -5506.0485 7873.7885 -18530.259 -530.16612 0 760500 -530.16662 -530.16662 -138819.46 -117539.07 15143.596 -314062.91 -530.16662 0 760600 -530.16671 -530.16671 -4749.8579 -6188.0202 8637.7228 -16699.276 -530.16671 0 760700 -530.16716 -530.16716 -49480.917 -16005.717 -17271.164 -115165.87 -530.16716 0 760714 -530.16716 -530.16716 -9790.8442 -1361.5477 -781.96839 -27229.016 -530.16716 0 Loop time of 5.02492 on 1 procs for 503 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.166097755 -530.167160131 -530.167160131 Force two-norm initial, final = 11.6244 23.2241 Force max component initial, final = 8.90469 21.4485 Final line search alpha, max atom move = 1.13827e-07 2.44141e-06 Iterations, force evaluations = 503 8980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8575 | 3.8575 | 3.8575 | 0.0 | 76.77 Neigh | 0.50494 | 0.50494 | 0.50494 | 0.0 | 10.05 Comm | 0.15373 | 0.15373 | 0.15373 | 0.0 | 3.06 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.0042441 | 0.0042441 | 0.0042441 | 0.0 | 0.08 Other | | 0.5044 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 768 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 : 760714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760714 -530.20722 -530.20722 -9978.8253 -1377.3434 -910.83966 -27648.293 -530.20722 0 760800 -530.20725 -530.20725 -9901.1457 -3840.6261 1948.8549 -27811.666 -530.20725 0 760900 -530.20784 -530.20784 -103276.32 -129150.27 54305.972 -234984.67 -530.20784 0 761000 -530.20794 -530.20794 -19160.783 -3522.9934 -5981.6787 -47977.678 -530.20794 0 761100 -530.20795 -530.20795 -11282.491 -917.20645 -2625.6394 -30304.626 -530.20795 0 761163 -530.20796 -530.20796 -8890.0217 -5558.9216 3897.8674 -25009.011 -530.20796 0 Loop time of 4.45806 on 1 procs for 449 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.207220458 -530.207964447 -530.207964447 Force two-norm initial, final = 23.5186 21.1573 Force max component initial, final = 21.778 19.7025 Final line search alpha, max atom move = 1.23913e-07 2.44141e-06 Iterations, force evaluations = 449 7902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3879 | 3.3879 | 3.3879 | 0.0 | 75.99 Neigh | 0.40854 | 0.40854 | 0.40854 | 0.0 | 9.16 Comm | 0.21347 | 0.21347 | 0.21347 | 0.0 | 4.79 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.0038166 | 0.0038166 | 0.0038166 | 0.0 | 0.09 Other | | 0.4443 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 723 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 : 761163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761163 -530.28177 -530.28177 -9276.292 -5779.0519 3723.2181 -25773.042 -530.28177 0 761200 -530.28178 -530.28178 -815.65847 -114.80481 4681.2737 -7013.4443 -530.28178 0 761300 -530.28179 -530.28179 6240.9005 9418.5091 639.70665 8664.4858 -530.28179 0 761400 -530.2818 -530.2818 -1178.6436 3033.9655 1210.8514 -7780.7478 -530.2818 0 761500 -530.28182 -530.28182 1056.0152 3503.9864 2479.9958 -2815.9365 -530.28182 0 761600 -530.28184 -530.28184 -4992.2724 -6637.504 7902.2091 -16241.522 -530.28184 0 761652 -530.28185 -530.28185 -44019.243 -29839.704 519.82501 -102737.85 -530.28185 0 Loop time of 4.19529 on 1 procs for 489 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.281770063 -530.281848619 -530.281848619 Force two-norm initial, final = 21.7101 85.9821 Force max component initial, final = 20.304 80.9384 Final line search alpha, max atom move = 6.03275e-08 4.88281e-06 Iterations, force evaluations = 489 8680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2484 | 3.2484 | 3.2484 | 0.0 | 77.43 Neigh | 0.39784 | 0.39784 | 0.39784 | 0.0 | 9.48 Comm | 0.15458 | 0.15458 | 0.15458 | 0.0 | 3.68 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.0043037 | 0.0043037 | 0.0043037 | 0.0 | 0.10 Other | | 0.39 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 770 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 : 761652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761652 -517.33626 -517.33626 -10442285 -4450570 -20407105 -6469179.5 -517.33626 0 761700 -528.18045 -528.18045 -52249.433 138297.01 -82608.996 -212436.31 -528.18045 0 761800 -528.18227 -528.18227 -22182.082 -17304.8 11077.558 -60319.004 -528.18227 0 761900 -528.18252 -528.18252 1959.7264 -1136.9636 30729.957 -23713.814 -528.18252 0 762000 -528.1826 -528.1826 -19739.929 -8922.2322 14490.51 -64788.064 -528.1826 0 762100 -528.18267 -528.18267 -14439.414 -4966.8429 -7948.0258 -30403.374 -528.18267 0 762200 -528.18301 -528.18301 -294770.6 -55621.317 -168679.36 -660011.11 -528.18301 0 762222 -528.18346 -528.18346 -21917.959 -11651.32 -17984.383 -36118.175 -528.18346 0 Loop time of 5.3735 on 1 procs for 570 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -517.336260833 -528.183457502 -528.183457728 Force two-norm initial, final = 17434.5 43.8539 Force max component initial, final = 16077 28.4403 Final line search alpha, max atom move = 1.81226e-08 5.15413e-07 Iterations, force evaluations = 570 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2236 | 4.2236 | 4.2236 | 0.0 | 78.60 Neigh | 0.45277 | 0.45277 | 0.45277 | 0.0 | 8.43 Comm | 0.18726 | 0.18726 | 0.18726 | 0.0 | 3.48 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.00 Modify | 0.0051205 | 0.0051205 | 0.0051205 | 0.0 | 0.10 Other | | 0.5046 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3448 ave 3448 max 3448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 842 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 : 762222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762222 -530.51787 -530.51787 -10489.207 -6580.986 4981.8057 -29868.442 -530.51787 0 762300 -530.51792 -530.51792 -10362.911 1616.6081 -2733.3982 -29971.941 -530.51792 0 762329 -530.51793 -530.51793 -8074.1628 -4357.6963 5047.0204 -24911.812 -530.51793 0 Loop time of 1.36575 on 1 procs for 107 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.517867817 -530.517929541 -530.517929541 Force two-norm initial, final = 36.1558 20.9267 Force max component initial, final = 23.521 19.618 Final line search alpha, max atom move = 1.24446e-07 2.44137e-06 Iterations, force evaluations = 107 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1103 | 1.1103 | 1.1103 | 0.0 | 81.30 Neigh | 0.072876 | 0.072876 | 0.072876 | 0.0 | 5.34 Comm | 0.040385 | 0.040385 | 0.040385 | 0.0 | 2.96 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.07 Other | | 0.1411 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 118 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 : 762329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762329 -518.22055 -518.22055 12263037 8780444.9 66737.691 27941929 -518.22055 0 762400 -529.35684 -529.35684 55427.626 24732.954 16781.604 124768.32 -529.35684 0 762500 -529.41351 -529.41351 -14368.948 -363.04563 -4046.9151 -38696.885 -529.41351 0 762600 -530.39162 -530.39162 8192.6152 12815.773 -1491.3681 13253.441 -530.39162 0 762700 -530.39168 -530.39168 1277.1855 1936.9852 1280.3958 614.17541 -530.39168 0 762800 -530.39168 -530.39168 -751.99064 816.45831 916.80348 -3989.2337 -530.39168 0 762874 -530.39169 -530.39169 5333.0465 3485.3157 2924.3281 9589.4957 -530.39169 0 Loop time of 5.10599 on 1 procs for 545 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -518.220547353 -530.391690728 -530.391690883 Force two-norm initial, final = 24693.6 8.82778 Force max component initial, final = 22004.2 7.56296 Final line search alpha, max atom move = 7.57302e-07 5.72745e-06 Iterations, force evaluations = 545 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.919 | 3.919 | 3.919 | 0.0 | 76.75 Neigh | 0.29228 | 0.29228 | 0.29228 | 0.0 | 5.72 Comm | 0.27641 | 0.27641 | 0.27641 | 0.0 | 5.41 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.00 Modify | 0.015683 | 0.015683 | 0.015683 | 0.0 | 0.31 Other | | 0.6025 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 726 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 : 762874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762874 -530.82938 -530.82938 4103.3195 3265.1702 3110.0276 5934.7606 -530.82938 0 762900 -530.82938 -530.82938 1327.1021 1744.7714 2448.4344 -211.89953 -530.82938 0 762933 -530.82938 -530.82938 -1635.8087 1071.1444 809.65407 -6788.2245 -530.82938 0 Loop time of 0.657745 on 1 procs for 59 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.829383544 -530.829384812 -530.829384812 Force two-norm initial, final = 6.34375 5.72312 Force max component initial, final = 4.68036 5.35343 Final line search alpha, max atom move = 2.28023e-07 1.2207e-06 Iterations, force evaluations = 59 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51039 | 0.51039 | 0.51039 | 0.0 | 77.60 Neigh | 0.061567 | 0.061567 | 0.061567 | 0.0 | 9.36 Comm | 0.03646 | 0.03646 | 0.03646 | 0.0 | 5.54 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.09 Other | | 0.04871 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 92 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 : 762933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762933 -530.98599 -530.98599 -1990.9181 1438.77 769.41863 -8180.9428 -530.98599 0 763000 -530.98603 -530.98603 3213.1509 3179.4789 3052.1377 3407.8361 -530.98603 0 763100 -530.9861 -530.9861 448.54512 2093.7953 1852.0198 -2600.1798 -530.9861 0 763200 -530.98612 -530.98612 7137.9381 3534.326 5802.7148 12076.773 -530.98612 0 763300 -530.98614 -530.98614 -15885.303 -4053.4207 -4880.2854 -38722.202 -530.98614 0 763400 -530.98616 -530.98616 -29545.38 -10050.341 -9474.1415 -69111.658 -530.98616 0 763459 -530.98618 -530.98618 -456.10209 1593.7303 1535.5173 -4497.5539 -530.98618 0 Loop time of 4.12538 on 1 procs for 526 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.985992945 -530.986178757 -530.986178759 Force two-norm initial, final = 6.7626 4.05927 Force max component initial, final = 6.45178 3.54725 Final line search alpha, max atom move = 2.86591e-07 1.01661e-06 Iterations, force evaluations = 526 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.221 | 3.221 | 3.221 | 0.0 | 78.08 Neigh | 0.28857 | 0.28857 | 0.28857 | 0.0 | 7.00 Comm | 0.17089 | 0.17089 | 0.17089 | 0.0 | 4.14 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.0047402 | 0.0047402 | 0.0047402 | 0.0 | 0.11 Other | | 0.44 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 568 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 : 763459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763459 -531.13406 -531.13406 -942.55134 1840.3097 1489.3476 -6157.3113 -531.13406 0 763500 -531.13413 -531.13413 -42331.086 -20749.795 -7686.0043 -98557.458 -531.13413 0 763537 -531.13415 -531.13415 -10167.447 2809.0743 -6368.4282 -26942.986 -531.13415 0 Loop time of 0.751551 on 1 procs for 78 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.13405669 -531.13415027 -531.13415027 Force two-norm initial, final = 5.2652 23.7313 Force max component initial, final = 4.85624 21.2508 Final line search alpha, max atom move = 1.14885e-07 2.44141e-06 Iterations, force evaluations = 78 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57461 | 0.57461 | 0.57461 | 0.0 | 76.46 Neigh | 0.07436 | 0.07436 | 0.07436 | 0.0 | 9.89 Comm | 0.016408 | 0.016408 | 0.016408 | 0.0 | 2.18 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.08 Other | | 0.08557 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 104 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763537 -531.26786 -531.26786 -10832.545 2790.7504 -6462.757 -28825.628 -531.26786 0 763600 -531.26788 -531.26788 -1486.7199 3130.6082 -196.9485 -7393.8193 -531.26788 0 763700 -531.26789 -531.26789 -9663.3963 11916.224 -15272.951 -25633.462 -531.26789 0 763800 -531.2679 -531.2679 -12327.917 -3521.1122 -1879.2668 -31583.372 -531.2679 0 763900 -531.26793 -531.26793 -14321.169 -2879.7797 -4162.7932 -35920.933 -531.26793 0 764000 -531.26799 -531.26799 -5932.1578 8637.1795 -9318.1566 -17115.496 -531.26799 0 764075 -531.26799 -531.26799 -16117.655 -1706.8091 -6805.2139 -39840.942 -531.26799 0 Loop time of 5.04995 on 1 procs for 538 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.267864801 -531.267994513 -531.267994523 Force two-norm initial, final = 25.0863 32.3847 Force max component initial, final = 22.7355 31.4252 Final line search alpha, max atom move = 2.37083e-08 7.45038e-07 Iterations, force evaluations = 538 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9515 | 3.9515 | 3.9515 | 0.0 | 78.25 Neigh | 0.36231 | 0.36231 | 0.36231 | 0.0 | 7.17 Comm | 0.14203 | 0.14203 | 0.14203 | 0.0 | 2.81 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.00 Modify | 0.0046923 | 0.0046923 | 0.0046923 | 0.0 | 0.09 Other | | 0.5894 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 672 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 : 764075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764075 -526.90341 -526.90341 -8792920.4 -6379077 -50523.587 -19949161 -526.90341 0 764100 -532.07007 -532.07007 -11104894 -4900809.7 -3976155.3 -24437717 -532.07007 0 764200 -532.43473 -532.43473 -13501.823 -6065.5458 359.29399 -34799.216 -532.43473 0 764300 -532.43474 -532.43474 -1422.6417 2228.7349 630.42434 -7127.0844 -532.43474 0 764400 -532.43474 -532.43474 1960.9371 2172.4305 3242.236 468.14469 -532.43474 0 764500 -532.43475 -532.43475 629.47712 1136.4469 3279.801 -2527.8166 -532.43475 0 764600 -532.43475 -532.43475 -1730.5588 -274.38979 2853.4157 -7770.7023 -532.43475 0 764636 -532.43475 -532.43475 -1948.1818 1567.7866 788.72857 -8201.0606 -532.43475 0 Loop time of 4.47638 on 1 procs for 561 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.903407346 -532.434749908 -532.434749908 Force two-norm initial, final = 17343.1 6.73753 Force max component initial, final = 15735.1 6.46937 Final line search alpha, max atom move = 1.8774e-07 1.21456e-06 Iterations, force evaluations = 561 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5038 | 3.5038 | 3.5038 | 0.0 | 78.27 Neigh | 0.34367 | 0.34367 | 0.34367 | 0.0 | 7.68 Comm | 0.14057 | 0.14057 | 0.14057 | 0.0 | 3.14 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.0049422 | 0.0049422 | 0.0049422 | 0.0 | 0.11 Other | | 0.4833 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 837 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 : 764636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764636 -531.48587 -531.48587 -3343.3954 796.13113 862.16141 -11688.479 -531.48587 0 764700 -531.4859 -531.4859 2589.8776 2804.5091 3302.235 1662.8887 -531.4859 0 764800 -531.48601 -531.48601 2552.0445 3113.7962 3005.4904 1536.8468 -531.48601 0 764900 -531.4861 -531.4861 -3302.5475 -6192.3301 7622.9839 -11338.296 -531.4861 0 765000 -531.48613 -531.48613 25459.448 12242.828 11773.316 52362.198 -531.48613 0 765100 -531.48622 -531.48622 6251.4034 5137.1406 3617.985 9999.0845 -531.48622 0 765172 -531.48632 -531.48632 -13617.546 -2332.9192 -4574.107 -33945.612 -531.48632 0 Loop time of 4.68636 on 1 procs for 536 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.485873421 -531.486320862 -531.486320935 Force two-norm initial, final = 9.38829 28.0903 Force max component initial, final = 9.21882 26.7778 Final line search alpha, max atom move = 7.65074e-08 2.0487e-06 Iterations, force evaluations = 536 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6439 | 3.6439 | 3.6439 | 0.0 | 77.75 Neigh | 0.3337 | 0.3337 | 0.3337 | 0.0 | 7.12 Comm | 0.20408 | 0.20408 | 0.20408 | 0.0 | 4.35 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.0049846 | 0.0049846 | 0.0049846 | 0.0 | 0.11 Other | | 0.4996 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 633 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 : 765172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765172 -531.5624 -531.5624 -14202.187 -2690.6807 -4622.8424 -35293.037 -531.5624 0 765200 -531.5624 -531.5624 -1647.7232 1073.3966 1400.2841 -7416.8502 -531.5624 0 765224 -531.56241 -531.56241 -11724.588 -846.68613 -4592.8091 -29734.27 -531.56241 0 Loop time of 0.468335 on 1 procs for 52 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.562401589 -531.562406248 -531.562406248 Force two-norm initial, final = 29.1404 24.1436 Force max component initial, final = 27.8397 23.4549 Final line search alpha, max atom move = 1.04089e-07 2.44141e-06 Iterations, force evaluations = 52 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37273 | 0.37273 | 0.37273 | 0.0 | 79.59 Neigh | 0.046299 | 0.046299 | 0.046299 | 0.0 | 9.89 Comm | 0.013124 | 0.013124 | 0.013124 | 0.0 | 2.80 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.10 Other | | 0.0357 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 86 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765224 -531.6149 -531.6149 -12236.54 -1306.8083 -4646.1319 -30756.68 -531.6149 0 765251 -531.6149 -531.6149 -12204.794 -566.33883 -5351.7036 -30696.341 -531.6149 0 Loop time of 0.20626 on 1 procs for 27 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 = -531.614901187 -531.614901963 -531.614901963 Force two-norm initial, final = 24.9589 24.9051 Force max component initial, final = 24.2614 24.2138 Final line search alpha, max atom move = 1.00827e-07 2.44141e-06 Iterations, force evaluations = 27 503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15785 | 0.15785 | 0.15785 | 0.0 | 76.53 Neigh | 0.018396 | 0.018396 | 0.018396 | 0.0 | 8.92 Comm | 0.0079336 | 0.0079336 | 0.0079336 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.12 Other | | 0.02184 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 44 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 : 765251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765251 -531.64447 -531.64447 -12579.045 -1030.0999 -5355.8297 -31351.205 -531.64447 0 765300 -531.64447 -531.64447 -11773.28 -3044.3717 -2696.0201 -29579.448 -531.64447 0 765400 -531.64451 -531.64451 -600.37547 734.00939 2282.3774 -4817.5133 -531.64451 0 765500 -531.64452 -531.64452 -2128.4944 1118.682 671.71355 -8175.8787 -531.64452 0 765600 -531.64453 -531.64453 -7702.656 -2405.2018 -191.73274 -20511.033 -531.64453 0 765700 -531.64454 -531.64454 -12324.318 -2177.8769 -4068.9306 -30726.146 -531.64454 0 765799 -531.64455 -531.64455 -11743.2 -4036.4137 -1748.0293 -29445.157 -531.64455 0 Loop time of 5.10584 on 1 procs for 548 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.644469966 -531.644547852 -531.644547852 Force two-norm initial, final = 25.426 23.775 Force max component initial, final = 24.7304 23.2274 Final line search alpha, max atom move = 1.05109e-07 2.44141e-06 Iterations, force evaluations = 548 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9304 | 3.9304 | 3.9304 | 0.0 | 76.98 Neigh | 0.35742 | 0.35742 | 0.35742 | 0.0 | 7.00 Comm | 0.21273 | 0.21273 | 0.21273 | 0.0 | 4.17 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.004724 | 0.004724 | 0.004724 | 0.0 | 0.09 Other | | 0.6005 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 708 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 : 765799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765799 -531.6523 -531.6523 -11937.388 -4424.0169 -1667.3687 -29720.779 -531.6523 0 765800 -531.6523 -531.6523 -11698.566 -4334.7544 -1568.987 -29191.956 -531.6523 0 765900 -531.65231 -531.65231 5359.3105 4785.0069 2693.9309 8598.9936 -531.65231 0 766000 -531.65231 -531.65231 -12264.569 -2931.9919 -3436.5257 -30425.189 -531.65231 0 766100 -531.65232 -531.65232 1059.7858 -278.74417 4383.5912 -925.48962 -531.65232 0 766200 -531.65233 -531.65233 -87.13837 -213.77954 3409.3183 -3456.9538 -531.65233 0 766300 -531.65234 -531.65234 -2097.7281 578.14605 1020.2581 -7891.5886 -531.65234 0 766338 -531.65234 -531.65234 519.45431 1528.0884 2124.1203 -2093.8457 -531.65234 0 Loop time of 4.76618 on 1 procs for 539 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.652300007 -531.652340875 -531.65234088 Force two-norm initial, final = 24.0302 3.38383 Force max component initial, final = 23.4447 1.67558 Final line search alpha, max atom move = 3.23465e-07 5.41991e-07 Iterations, force evaluations = 539 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7942 | 3.7942 | 3.7942 | 0.0 | 79.61 Neigh | 0.29122 | 0.29122 | 0.29122 | 0.0 | 6.11 Comm | 0.16346 | 0.16346 | 0.16346 | 0.0 | 3.43 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.00 Modify | 0.0044594 | 0.0044594 | 0.0044594 | 0.0 | 0.09 Other | | 0.5128 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 708 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 : 766338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766338 -531.64097 -531.64097 515.91869 1269.3765 2290.2605 -2011.8809 -531.64097 0 766400 -531.64099 -531.64099 -45657.475 -19637.769 -13099.617 -104235.04 -531.64099 0 766477 -531.641 -531.641 -15484.079 -3267.4188 -5783.7363 -37401.082 -531.641 0 Loop time of 1.00988 on 1 procs for 139 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -531.640965828 -531.640998866 -531.640998866 Force two-norm initial, final = 3.34249 30.3372 Force max component initial, final = 1.80665 29.5037 Final line search alpha, max atom move = 1.04151e-08 3.07285e-07 Iterations, force evaluations = 139 2565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75914 | 0.75914 | 0.75914 | 0.0 | 75.17 Neigh | 0.074984 | 0.074984 | 0.074984 | 0.0 | 7.42 Comm | 0.053019 | 0.053019 | 0.053019 | 0.0 | 5.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.021176 | 0.021176 | 0.021176 | 0.0 | 2.10 Other | | 0.1015 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 202 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 : 766477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766477 -531.61542 -531.61542 -15294.058 -3338.5234 -5545.4589 -36998.191 -531.61542 0 766483 -531.61542 -531.61542 -12497.619 -2308.6179 -4378.0503 -30806.188 -531.61542 0 Loop time of 0.0363729 on 1 procs for 6 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 = -531.615419275 -531.615419337 -531.615419337 Force two-norm initial, final = 30 24.9179 Force max component initial, final = 29.1858 24.3013 Final line search alpha, max atom move = 1.00464e-07 2.44141e-06 Iterations, force evaluations = 6 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027534 | 0.027534 | 0.027534 | 0.0 | 75.70 Neigh | 0.0040567 | 0.0040567 | 0.0040567 | 0.0 | 11.15 Comm | 0.0013683 | 0.0013683 | 0.0013683 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.14 Other | | 0.003365 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 12 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 : 766483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766483 -531.58266 -531.58266 -12119.056 -2138.7865 -4086.986 -30131.395 -531.58266 0 766500 -531.58266 -531.58266 -10945.145 -5930.2198 654.04642 -27559.26 -531.58266 0 766557 -531.58436 -531.58436 -47421.189 -13200.231 -21995.452 -107067.88 -531.58436 0 Loop time of 0.413769 on 1 procs for 74 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.582657597 -531.58436283 -531.58436283 Force two-norm initial, final = 24.3486 90.6754 Force max component initial, final = 23.769 84.5253 Final line search alpha, max atom move = 5.77673e-08 4.8828e-06 Iterations, force evaluations = 74 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32192 | 0.32192 | 0.32192 | 0.0 | 77.80 Neigh | 0.035231 | 0.035231 | 0.035231 | 0.0 | 8.51 Comm | 0.015179 | 0.015179 | 0.015179 | 0.0 | 3.67 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.13 Other | | 0.04087 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 102 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766557 -531.55213 -531.55213 -46912.656 -12843.754 -21685.734 -106208.48 -531.55213 0 766600 -531.55219 -531.55219 7380.1575 4305.9281 2940.4605 14894.084 -531.55219 0 766700 -531.5522 -531.5522 -3236.2074 -256.33223 -1064.9621 -8387.3278 -531.5522 0 766800 -531.55221 -531.55221 -47635.487 -17032.869 -19419.199 -106454.39 -531.55221 0 766825 -531.55221 -531.55221 -11007.745 -9242.5393 1754.5398 -25535.236 -531.55221 0 Loop time of 2.5216 on 1 procs for 268 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.552133426 -531.552209579 -531.552209579 Force two-norm initial, final = 89.9495 21.7807 Force max component initial, final = 83.8321 20.1555 Final line search alpha, max atom move = 1.21128e-07 2.44141e-06 Iterations, force evaluations = 268 5193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9248 | 1.9248 | 1.9248 | 0.0 | 76.33 Neigh | 0.22006 | 0.22006 | 0.22006 | 0.0 | 8.73 Comm | 0.11536 | 0.11536 | 0.11536 | 0.0 | 4.57 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.0025704 | 0.0025704 | 0.0025704 | 0.0 | 0.10 Other | | 0.2587 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 442 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 : 766825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766825 -531.5251 -531.5251 -10525.324 -8968.5992 2029.1204 -24636.493 -531.5251 0 766900 -531.5251 -531.5251 -2530.8794 2238.3408 -2892.7823 -6938.1966 -531.5251 0 767000 -531.52511 -531.52511 -2709.3147 720.25034 -1535.2117 -7312.9829 -531.52511 0 767003 -531.52511 -531.52511 -2709.2048 720.28998 -1535.1648 -7312.7394 -531.52511 0 Loop time of 2.04269 on 1 procs for 178 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.525100397 -531.525106621 -531.525106621 Force two-norm initial, final = 21.0574 6.107 Force max component initial, final = 19.4461 5.7721 Final line search alpha, max atom move = 2.11483e-07 1.2207e-06 Iterations, force evaluations = 178 3563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5743 | 1.5743 | 1.5743 | 0.0 | 77.07 Neigh | 0.1154 | 0.1154 | 0.1154 | 0.0 | 5.65 Comm | 0.12416 | 0.12416 | 0.12416 | 0.0 | 6.08 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.0016952 | 0.0016952 | 0.0016952 | 0.0 | 0.08 Other | | 0.2271 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 282 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 : 767003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767003 -525.80536 -525.80536 -21410492 -45425290 -5675261.5 -13130924 -525.80536 0 767100 -532.62278 -532.62278 -532138.36 -479756.75 -143873 -972785.32 -532.62278 0 767200 -532.62323 -532.62323 -9596.7978 -27250.993 3038.3567 -4577.7571 -532.62323 0 767300 -532.62326 -532.62326 -28004.422 -2336.0955 -14785.256 -66891.914 -532.62326 0 767400 -532.62326 -532.62326 -3087.7215 -745.72565 -1368.4299 -7149.0089 -532.62326 0 767442 -532.62326 -532.62326 -1978.8571 2615.5954 -1868.6023 -6683.5643 -532.62326 0 Loop time of 4.4403 on 1 procs for 439 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.805355944 -532.623262984 -532.623262984 Force two-norm initial, final = 38157.1 6.28284 Force max component initial, final = 35855.1 5.27288 Final line search alpha, max atom move = 2.31506e-07 1.2207e-06 Iterations, force evaluations = 439 7810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4867 | 3.4867 | 3.4867 | 0.0 | 78.52 Neigh | 0.38183 | 0.38183 | 0.38183 | 0.0 | 8.60 Comm | 0.12438 | 0.12438 | 0.12438 | 0.0 | 2.80 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.00 Modify | 0.003706 | 0.003706 | 0.003706 | 0.0 | 0.08 Other | | 0.4436 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 598 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 : 767442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767442 -531.54247 -531.54247 -1767.5113 3221.7604 -1647.39 -6876.9045 -531.54247 0 767500 -531.54247 -531.54247 -12694.954 -2483.2591 -4531.2304 -31070.373 -531.54247 0 767600 -531.54247 -531.54247 1103.4811 1304.6636 2524.6894 -518.90959 -531.54247 0 767700 -531.54248 -531.54248 -13985.584 -1801.3127 -6257.4622 -33897.976 -531.54248 0 767749 -531.54248 -531.54248 -9152.5274 3085.1145 -7363.5978 -23179.099 -531.54248 0 Loop time of 3.35423 on 1 procs for 307 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -531.542468348 -531.542483989 -531.542483989 Force two-norm initial, final = 6.28116 19.635 Force max component initial, final = 5.42584 18.2883 Final line search alpha, max atom move = 1.74028e-08 3.18267e-07 Iterations, force evaluations = 307 5680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6465 | 2.6465 | 2.6465 | 0.0 | 78.90 Neigh | 0.28335 | 0.28335 | 0.28335 | 0.0 | 8.45 Comm | 0.10836 | 0.10836 | 0.10836 | 0.0 | 3.23 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.0027258 | 0.0027258 | 0.0027258 | 0.0 | 0.08 Other | | 0.3133 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 448 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 : 767749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767749 -531.52648 -531.52648 -8876.6631 2964.9426 -7185.9748 -22408.957 -531.52648 0 767800 -531.52649 -531.52649 -1132.1259 2452.2704 -568.08394 -5280.5641 -531.52649 0 767900 -531.52649 -531.52649 2058.9053 2115.4143 2285.1779 1776.1239 -531.52649 0 768000 -531.52655 -531.52655 -6783.6421 -8884.4774 5907.5966 -17374.045 -531.52655 0 768100 -531.52656 -531.52656 -7693.2451 -2126.0417 -929.60515 -20024.089 -531.52656 0 768200 -531.52657 -531.52657 -1247.5533 2756.7734 -1039.4102 -5460.0231 -531.52657 0 768299 -531.52657 -531.52657 1230.0911 -8458.5026 12139.286 9.4895399 -531.52657 0 Loop time of 4.79018 on 1 procs for 550 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.526484667 -531.526567155 -531.526567191 Force two-norm initial, final = 19.0101 12.1956 Force max component initial, final = 17.6806 9.57799 Final line search alpha, max atom move = 2.31549e-07 2.21778e-06 Iterations, force evaluations = 550 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5934 | 3.5934 | 3.5934 | 0.0 | 75.02 Neigh | 0.54514 | 0.54514 | 0.54514 | 0.0 | 11.38 Comm | 0.18815 | 0.18815 | 0.18815 | 0.0 | 3.93 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.00 Modify | 0.0050859 | 0.0050859 | 0.0050859 | 0.0 | 0.11 Other | | 0.4583 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 900 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 : 768299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768299 -531.51532 -531.51532 1504.6725 -8500.8382 12267.588 747.26765 -531.51532 0 768300 -531.51532 -531.51532 -22021.92 -6819.6045 -7959.8522 -51286.303 -531.51532 0 768400 -531.51533 -531.51533 -1742.8438 1418.7943 -260.85597 -6386.4696 -531.51533 0 768500 -531.51533 -531.51533 -1032.6318 3458.7559 -1754.459 -4802.1924 -531.51533 0 768600 -531.51533 -531.51533 -1752.5037 1896.6446 -752.80626 -6401.3495 -531.51533 0 768649 -531.51533 -531.51533 -50118.611 -19769.167 -17090.057 -113496.61 -531.51533 0 Loop time of 3.59463 on 1 procs for 350 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.51532299 -531.515331061 -531.515331061 Force two-norm initial, final = 12.3011 93.2922 Force max component initial, final = 9.67941 89.5518 Final line search alpha, max atom move = 5.4525e-08 4.88281e-06 Iterations, force evaluations = 350 6504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7782 | 2.7782 | 2.7782 | 0.0 | 77.29 Neigh | 0.30963 | 0.30963 | 0.30963 | 0.0 | 8.61 Comm | 0.1338 | 0.1338 | 0.1338 | 0.0 | 3.72 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.00 Modify | 0.0033085 | 0.0033085 | 0.0033085 | 0.0 | 0.09 Other | | 0.3696 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 590 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 : 768649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768649 -531.51101 -531.51101 -49855.529 -19716.998 -17017.574 -112832.02 -531.51101 0 768700 -531.51101 -531.51101 -1859.2479 1285.2189 -310.26095 -6552.7017 -531.51101 0 768739 -531.51101 -531.51101 -1444.1307 257.91442 1048.1589 -5638.4655 -531.51101 0 Loop time of 1.23601 on 1 procs for 90 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.511007331 -531.511010249 -531.511010249 Force two-norm initial, final = 92.7731 4.66578 Force max component initial, final = 89.0274 4.4489 Final line search alpha, max atom move = 2.74381e-07 1.22069e-06 Iterations, force evaluations = 90 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88533 | 0.88533 | 0.88533 | 0.0 | 71.63 Neigh | 0.12386 | 0.12386 | 0.12386 | 0.0 | 10.02 Comm | 0.063873 | 0.063873 | 0.063873 | 0.0 | 5.17 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.07 Other | | 0.1621 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 158 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 : 768739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768739 -525.87894 -525.87894 -20609413 -961575.34 -14384704 -46481959 -525.87894 0 768788 -532.56491 -532.56491 -226065.34 -40287.144 -125150 -512758.87 -532.56491 0 Loop time of 0.289431 on 1 procs for 49 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.87893627 -532.564908279 -532.564908279 Force two-norm initial, final = 40328.4 460.37 Force max component initial, final = 36675.5 404.588 Final line search alpha, max atom move = 2.41372e-08 9.76562e-06 Iterations, force evaluations = 49 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21966 | 0.21966 | 0.21966 | 0.0 | 75.89 Neigh | 0.031542 | 0.031542 | 0.031542 | 0.0 | 10.90 Comm | 0.010543 | 0.010543 | 0.010543 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.11 Other | | 0.02736 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 66 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 : 768788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768788 -531.26744 -531.26744 -640521.19 -50309.2 -414888.9 -1456365.5 -531.26744 0 768800 -531.3472 -531.3472 -738612.89 -804898.88 279567.3 -1690507.1 -531.3472 0 768900 -531.58354 -531.58354 -415129.36 -260389.39 -47998.822 -936999.87 -531.58354 0 769000 -531.5926 -531.5926 706410.61 231727.73 335672.19 1551831.9 -531.5926 0 769042 -531.59608 -531.59608 -143039.03 -23126.9 -79420.781 -326569.42 -531.59608 0 Loop time of 1.62881 on 1 procs for 254 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.26743502 -531.596081085 -531.596081085 Force two-norm initial, final = 1274.18 291.412 Force max component initial, final = 1149.07 257.669 Final line search alpha, max atom move = 3.78998e-08 9.76562e-06 Iterations, force evaluations = 254 3640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2715 | 1.2715 | 1.2715 | 0.0 | 78.07 Neigh | 0.14773 | 0.14773 | 0.14773 | 0.0 | 9.07 Comm | 0.053021 | 0.053021 | 0.053021 | 0.0 | 3.26 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.0018477 | 0.0018477 | 0.0018477 | 0.0 | 0.11 Other | | 0.1546 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 366 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 : 769042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769042 -526.59402 -526.59402 -26464636 -641298.96 -18452225 -60300383 -526.59402 0 769100 -529.486 -529.486 -35420.028 -25315.294 -1682.564 -79262.226 -529.486 0 769200 -529.48626 -529.48626 4584.6689 3548.6892 2300.6359 7904.6817 -529.48626 0 769300 -529.48627 -529.48627 -759.29759 1155.3477 489.45104 -3922.6915 -529.48627 0 769400 -529.48627 -529.48627 -9524.1539 -88.215929 -4971.5541 -23512.692 -529.48627 0 769500 -529.48628 -529.48628 -1842.6658 -733.12561 1477.8806 -6272.7525 -529.48628 0 769595 -529.48628 -529.48628 -1077.9033 560.43872 824.67469 -4618.8233 -529.48628 0 Loop time of 4.67561 on 1 procs for 553 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.5940168 -529.486277183 -529.486277183 Force two-norm initial, final = 51237.8 3.93025 Force max component initial, final = 47576 3.64428 Final line search alpha, max atom move = 3.34952e-07 1.22066e-06 Iterations, force evaluations = 553 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.64 | 3.64 | 3.64 | 0.0 | 77.85 Neigh | 0.41581 | 0.41581 | 0.41581 | 0.0 | 8.89 Comm | 0.18521 | 0.18521 | 0.18521 | 0.0 | 3.96 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.0049219 | 0.0049219 | 0.0049219 | 0.0 | 0.11 Other | | 0.4295 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 823 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 : 769595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769595 -531.55976 -531.55976 6818.144 515.94568 6267.6362 13670.85 -531.55976 0 769600 -531.55976 -531.55976 -70221.764 -13844.346 -39897.774 -156923.17 -531.55976 0 769700 -531.55979 -531.55979 -3356.2633 -8564.2536 7433.5734 -8938.1097 -531.55979 0 769800 -531.55987 -531.55987 -5146.7012 -8945.3442 6312.0357 -12806.795 -531.55987 0 769886 -532.60527 -532.60527 -799397.58 -438226.64 -173520.24 -1786445.9 -532.60527 0 Loop time of 2.30184 on 1 procs for 291 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.559761178 -532.605268854 -532.605268854 Force two-norm initial, final = 13.3063 1482.82 Force max component initial, final = 10.7861 1410.53 Final line search alpha, max atom move = 1.38468e-08 1.95312e-05 Iterations, force evaluations = 291 5095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.86 | 1.86 | 1.86 | 0.0 | 80.81 Neigh | 0.18366 | 0.18366 | 0.18366 | 0.0 | 7.98 Comm | 0.066957 | 0.066957 | 0.066957 | 0.0 | 2.91 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.0021474 | 0.0021474 | 0.0021474 | 0.0 | 0.09 Other | | 0.189 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 433 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 : 769886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769886 -525.04452 -525.04452 21779148 9939262 5467669.2 49930511 -525.04452 0 769900 -529.19874 -529.19874 -634311.05 -607230.14 112180.77 -1407883.8 -529.19874 0 770000 -529.20907 -529.20907 29468.039 15742.159 6487.9594 66173.998 -529.20907 0 770100 -529.2091 -529.2091 -1851.6007 2152.3813 -4200.3679 -3506.8155 -529.2091 0 770200 -529.2092 -529.2092 -15945.752 959.57139 -14090.683 -34706.145 -529.2092 0 770300 -529.20954 -529.20954 20335.642 15213.026 574.50551 45219.395 -529.20954 0 770400 -529.20972 -529.20972 -63296.772 18465.767 -70273.514 -138082.57 -529.20972 0 770436 -529.20977 -529.20977 -3282.8891 2606.9985 -5655.7179 -6799.9478 -529.20977 0 Loop time of 4.24106 on 1 procs for 550 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.044520454 -529.209766975 -529.209767174 Force two-norm initial, final = 41632.7 8.35709 Force max component initial, final = 39427.8 5.36921 Final line search alpha, max atom move = 3.1553e-07 1.69415e-06 Iterations, force evaluations = 550 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4298 | 3.4298 | 3.4298 | 0.0 | 80.87 Neigh | 0.22836 | 0.22836 | 0.22836 | 0.0 | 5.38 Comm | 0.12482 | 0.12482 | 0.12482 | 0.0 | 2.94 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00474 | 0.00474 | 0.00474 | 0.0 | 0.11 Other | | 0.4532 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 499 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 : 770436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770436 -525.98001 -525.98001 368480 188483.2 88719.375 828237.41 -525.98001 0 770489 -532.48887 -532.48887 -228477.9 -126559.04 -51188.084 -507686.58 -532.48887 0 Loop time of 0.263761 on 1 procs for 53 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.980010589 -532.488867239 -532.488867239 Force two-norm initial, final = 710.386 466.888 Force max component initial, final = 654.006 400.88 Final line search alpha, max atom move = 4.87209e-08 1.95312e-05 Iterations, force evaluations = 53 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1993 | 0.1993 | 0.1993 | 0.0 | 75.56 Neigh | 0.028692 | 0.028692 | 0.028692 | 0.0 | 10.88 Comm | 0.010221 | 0.010221 | 0.010221 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.12 Other | | 0.02522 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 76 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770489 -528.04562 -528.04562 16370605 9058274.8 2476975.4 37576564 -528.04562 0 770500 -529.14928 -529.14928 -3786107.4 -2822297.7 -602959.14 -7933065.5 -529.14928 0 770600 -529.42959 -529.42959 -118630.5 203548.04 -349471.31 -209968.22 -529.42959 0 770700 -529.43599 -529.43599 -2841.9939 -1816.5702 -1392.9822 -5316.4294 -529.43599 0 770800 -529.436 -529.436 -3050.6313 -1954.3593 -1416.2788 -5781.2559 -529.436 0 770900 -529.43608 -529.43608 -2062.0657 -1138.3418 -1293.0756 -3754.7796 -529.43608 0 770936 -529.43608 -529.43608 -1791.9044 -1030.3242 -1192.2471 -3153.1419 -529.43608 0 Loop time of 3.81104 on 1 procs for 447 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.045622816 -529.436075377 -529.436075377 Force two-norm initial, final = 31696.1 3.12751 Force max component initial, final = 29673.6 2.48984 Final line search alpha, max atom move = 4.90272e-07 1.2207e-06 Iterations, force evaluations = 447 7968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9392 | 2.9392 | 2.9392 | 0.0 | 77.12 Neigh | 0.33109 | 0.33109 | 0.33109 | 0.0 | 8.69 Comm | 0.13983 | 0.13983 | 0.13983 | 0.0 | 3.67 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.003629 | 0.003629 | 0.003629 | 0.0 | 0.10 Other | | 0.3972 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 684 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 : 770936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770936 -529.11363 -529.11363 5575333.8 3216737.4 853659.96 12655604 -529.11363 0 771000 -530.14484 -530.14484 109646.1 38724.628 48320.66 241893.02 -530.14484 0 771100 -530.1462 -530.1462 145332.49 57200.18 57107.215 321690.07 -530.1462 0 771200 -530.14668 -530.14668 132302.23 54305.925 50088.694 292512.06 -530.14668 0 771300 -531.03085 -531.03085 -55596.902 -28934.254 -17857.856 -119998.6 -531.03085 0 771400 -531.8379 -531.8379 349987.24 67348.622 188747.25 793865.86 -531.8379 0 771500 -531.90727 -531.90727 6820.6749 7196.2515 -2603.1497 15868.923 -531.90727 0 771519 -531.90727 -531.90727 3652.9587 1310.6133 1031.6472 8616.6155 -531.90727 0 Loop time of 4.60495 on 1 procs for 583 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.1136278 -531.907270889 -531.907270889 Force two-norm initial, final = 11552.1 7.13666 Force max component initial, final = 9993.64 6.80275 Final line search alpha, max atom move = 3.54301e-07 2.41022e-06 Iterations, force evaluations = 583 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5791 | 3.5791 | 3.5791 | 0.0 | 77.72 Neigh | 0.38705 | 0.38705 | 0.38705 | 0.0 | 8.41 Comm | 0.1609 | 0.1609 | 0.1609 | 0.0 | 3.49 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.0045483 | 0.0045483 | 0.0045483 | 0.0 | 0.10 Other | | 0.4732 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 918 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 : 771519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771519 -531.65074 -531.65074 483.86943 -157.67905 663.96611 945.32125 -531.65074 0 771600 -531.6508 -531.6508 2641.7439 2306.4005 -53.898751 5672.7298 -531.6508 0 771700 -531.65082 -531.65082 -43838.195 -15291.709 -18822.992 -97399.885 -531.65082 0 771800 -531.65082 -531.65082 -3187.1144 -1212.0175 -1203.4848 -7145.841 -531.65082 0 771870 -531.65084 -531.65084 -769.7349 40.119081 -561.27079 -1788.053 -531.65084 0 Loop time of 3.09197 on 1 procs for 351 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.650743548 -531.650836732 -531.650836732 Force two-norm initial, final = 2.02974 2.85044 Force max component initial, final = 0.746244 1.41151 Final line search alpha, max atom move = 4.32382e-07 6.10309e-07 Iterations, force evaluations = 351 7082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4887 | 2.4887 | 2.4887 | 0.0 | 80.49 Neigh | 0.22906 | 0.22906 | 0.22906 | 0.0 | 7.41 Comm | 0.091633 | 0.091633 | 0.091633 | 0.0 | 2.96 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.0032594 | 0.0032594 | 0.0032594 | 0.0 | 0.11 Other | | 0.2793 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 519 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 : 771870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771870 -527.28587 -527.28587 -13495494 -6679382.8 -3325088.4 -30482010 -527.28587 0 771900 -529.24574 -529.24574 60830.176 311981.89 -283102.91 153611.55 -529.24574 0 772000 -529.24878 -529.24878 -7727.5995 5000.4837 -11160.485 -17022.797 -529.24878 0 772100 -529.24881 -529.24881 -1137.5588 4697.9536 -5620.4154 -2490.2145 -529.24881 0 772200 -529.24901 -529.24901 28479.774 18344.183 3887.4681 63207.669 -529.24901 0 772300 -529.24902 -529.24902 6609.1205 2362.7988 2846.8514 14617.711 -529.24902 0 772325 -529.24902 -529.24902 -1945.3326 -960.19379 -498.0812 -4377.7227 -529.24902 0 Loop time of 5.1218 on 1 procs for 455 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.28586935 -529.249020569 -529.249020569 Force two-norm initial, final = 25485.4 4.35568 Force max component initial, final = 24062.7 3.45591 Final line search alpha, max atom move = 1.41289e-06 4.88281e-06 Iterations, force evaluations = 455 8567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0163 | 4.0163 | 4.0163 | 0.0 | 78.42 Neigh | 0.48675 | 0.48675 | 0.48675 | 0.0 | 9.50 Comm | 0.1567 | 0.1567 | 0.1567 | 0.0 | 3.06 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.0039554 | 0.0039554 | 0.0039554 | 0.0 | 0.08 Other | | 0.458 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 519 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 : 772325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772325 -531.57629 -531.57629 35267.529 8248.4659 16379.53 81174.59 -531.57629 0 772400 -531.58211 -531.58211 -65491.728 -19610.444 -34197.845 -142666.9 -531.58211 0 772500 -531.58297 -531.58297 -15222.213 -7742.5905 -5890.6871 -32033.362 -531.58297 0 772600 -531.58351 -531.58351 -14924.773 -5861.3505 -6732.9349 -32180.032 -531.58351 0 772700 -531.58425 -531.58425 -14382.264 -2033.4522 -8614.293 -32499.048 -531.58425 0 772800 -531.58426 -531.58426 -25078.415 -16489.366 -2544.478 -56201.401 -531.58426 0 772870 -531.58426 -531.58426 -6042.362 -9490.5502 5425.1217 -14061.658 -531.58426 0 Loop time of 7.07281 on 1 procs for 545 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.576290304 -531.584260339 -531.58426034 Force two-norm initial, final = 69.1685 15.4097 Force max component initial, final = 64.0791 11.0999 Final line search alpha, max atom move = 2.19787e-07 2.43961e-06 Iterations, force evaluations = 545 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3945 | 5.3945 | 5.3945 | 0.0 | 76.27 Neigh | 0.74925 | 0.74925 | 0.74925 | 0.0 | 10.59 Comm | 0.18445 | 0.18445 | 0.18445 | 0.0 | 2.61 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00473 | 0.00473 | 0.00473 | 0.0 | 0.07 Other | | 0.7398 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 921 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 : 772870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772870 -525.68315 -525.68315 15300374 253523.28 10687003 34960596 -525.68315 0 772900 -528.24302 -528.24302 457855.95 309267.21 61686.513 1002614.1 -528.24302 0 773000 -528.24761 -528.24761 9235.0676 6423.332 1028.0479 20253.823 -528.24761 0 773100 -528.25115 -528.25115 139123.19 8307.881 97321.823 311739.87 -528.25115 0 773200 -528.25338 -528.25338 -55714.736 -67815.937 19895.976 -119224.25 -528.25338 0 773300 -528.25376 -528.25376 -19532.445 -10115.787 -5012.1695 -43469.379 -528.25376 0 773400 -528.25385 -528.25385 3136.9361 4383.3094 -1587.1803 6614.6791 -528.25385 0 773435 -528.25385 -528.25385 -7498.7374 -227.03854 -5250.9599 -17018.214 -528.25385 0 Loop time of 6.88143 on 1 procs for 565 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.683147523 -528.253854519 -528.253854591 Force two-norm initial, final = 30303.7 15.412 Force max component initial, final = 27598.1 13.434 Final line search alpha, max atom move = 4.38876e-07 5.89589e-06 Iterations, force evaluations = 565 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5449 | 5.5449 | 5.5449 | 0.0 | 80.58 Neigh | 0.44024 | 0.44024 | 0.44024 | 0.0 | 6.40 Comm | 0.21937 | 0.21937 | 0.21937 | 0.0 | 3.19 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.0044513 | 0.0044513 | 0.0044513 | 0.0 | 0.06 Other | | 0.6723 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 598 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 : 773435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773435 -510.14114 -510.14114 -1924663.8 -48908.728 -1349835.2 -4375247.6 -510.14114 0 773500 -531.31865 -531.31865 -1032928.8 -440455.99 -417153.94 -2241176.5 -531.31865 0 773600 -531.32432 -531.32432 -54351.215 -30966.218 -38352.824 -93734.604 -531.32432 0 773700 -531.33223 -531.33223 -6835.8392 -16134.558 -18113.883 13740.924 -531.33223 0 773800 -531.33409 -531.33409 -4097.178 -16591.848 -15391.031 19691.346 -531.33409 0 773900 -531.33475 -531.33475 -160787.03 -74723.351 -81251.161 -326386.59 -531.33475 0 774000 -531.34138 -531.34138 -20850.38 -19625.123 -24740.315 -18185.701 -531.34138 0 774043 -531.34371 -531.34371 -49300.493 -33376 -32977.856 -81547.625 -531.34371 0 Loop time of 5.89323 on 1 procs for 608 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -510.14114105 -531.343704316 -531.343709093 Force two-norm initial, final = 8481.34 77.8814 Force max component initial, final = 4038.34 64.9731 Final line search alpha, max atom move = 3.02504e-08 1.96547e-06 Iterations, force evaluations = 608 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6465 | 4.6465 | 4.6465 | 0.0 | 78.84 Neigh | 0.40397 | 0.40397 | 0.40397 | 0.0 | 6.85 Comm | 0.20874 | 0.20874 | 0.20874 | 0.0 | 3.54 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.014982 | 0.014982 | 0.014982 | 0.0 | 0.25 Other | | 0.6189 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 668 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 : 774043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774043 -518.95942 -518.95942 -7199533.1 -11594195 -6520560.1 -3483844.3 -518.95942 0 774100 -533.00525 -533.00525 -144475.76 -216952.21 -66911.605 -149563.46 -533.00525 0 774200 -533.01511 -533.01511 -53885.568 292533.33 28448.886 -482638.92 -533.01511 0 774300 -533.02601 -533.02601 -16093.969 -8675.8228 -3162.5959 -36443.489 -533.02601 0 774400 -533.02603 -533.02603 -6867.6522 -1350.066 -5386.1109 -13866.78 -533.02603 0 774450 -533.02603 -533.02603 -8479.4597 -3195.892 -5346.8529 -16895.634 -533.02603 0 Loop time of 3.62209 on 1 procs for 407 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -518.959420372 -533.026027324 -533.026027324 Force two-norm initial, final = 16193.9 14.6845 Force max component initial, final = 9222.77 13.4398 Final line search alpha, max atom move = 1.81655e-07 2.4414e-06 Iterations, force evaluations = 407 6683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7738 | 2.7738 | 2.7738 | 0.0 | 76.58 Neigh | 0.33541 | 0.33541 | 0.33541 | 0.0 | 9.26 Comm | 0.11808 | 0.11808 | 0.11808 | 0.0 | 3.26 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.00 Modify | 0.0031197 | 0.0031197 | 0.0031197 | 0.0 | 0.09 Other | | 0.3916 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 508 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 : 774450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774450 -523.65004 -523.65004 11824431 577046.91 8330459.8 26565787 -523.65004 0 774500 -527.97694 -527.97694 664264.57 242864.13 249344.05 1500585.5 -527.97694 0 774600 -527.98919 -527.98919 -138858.28 -22732.696 -113986.24 -279855.92 -527.98919 0 774700 -527.99097 -527.99097 -180050.32 -256316.77 83610.267 -367444.47 -527.99097 0 774800 -527.99306 -527.99306 185190.71 62171.2 53883.544 439517.38 -527.99306 0 774900 -527.99409 -527.99409 -9958.3821 -15943.499 -19297.755 5366.1077 -527.99409 0 775000 -528.00188 -528.00188 -13375.023 -26710.638 -8295.8704 -5118.5616 -528.00188 0 775097 -528.00245 -528.00245 36912.539 -25528.155 29631.94 106633.83 -528.00245 0 Loop time of 5.45845 on 1 procs for 647 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.650043068 -528.002437201 -528.002447267 Force two-norm initial, final = 23156.8 91.7994 Force max component initial, final = 21131.3 84.7308 Final line search alpha, max atom move = 4.84246e-07 4.10305e-05 Iterations, force evaluations = 647 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4038 | 4.4038 | 4.4038 | 0.0 | 80.68 Neigh | 0.25897 | 0.25897 | 0.25897 | 0.0 | 4.74 Comm | 0.23177 | 0.23177 | 0.23177 | 0.0 | 4.25 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.0045841 | 0.0045841 | 0.0045841 | 0.0 | 0.08 Other | | 0.5593 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 494 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 : 775097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775097 -530.95509 -530.95509 15489.38 -27114.54 14350.719 59231.962 -530.95509 0 775100 -530.95509 -530.95509 -61932.528 -48248.732 -25925.875 -111622.98 -530.95509 0 775200 -530.95527 -530.95527 935.02597 -27823.768 3583.1886 27045.657 -530.95527 0 775300 -530.95644 -530.95644 -124612.76 -40125.953 -83569.049 -250143.28 -530.95644 0 775334 -530.9565 -530.9565 -56193.428 -44984.702 -24292.778 -99302.803 -530.9565 0 Loop time of 2.21057 on 1 procs for 237 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.955090613 -530.956503326 -530.956503326 Force two-norm initial, final = 54.1946 89.9469 Force max component initial, final = 47.0766 78.916 Final line search alpha, max atom move = 6.18735e-08 4.88281e-06 Iterations, force evaluations = 237 3761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.757 | 1.757 | 1.757 | 0.0 | 79.48 Neigh | 0.16628 | 0.16628 | 0.16628 | 0.0 | 7.52 Comm | 0.046117 | 0.046117 | 0.046117 | 0.0 | 2.09 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.0017011 | 0.0017011 | 0.0017011 | 0.0 | 0.08 Other | | 0.2395 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 268 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 : 775334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775334 -530.79859 -530.79859 -55916.45 -45319.638 -24251.886 -98177.828 -530.79859 0 775400 -530.79874 -530.79874 -79042.062 -37973.739 -49981.145 -149171.3 -530.79874 0 775500 -530.79973 -530.79973 -113422.83 30904.987 -145517.61 -225655.87 -530.79973 0 775600 -530.79974 -530.79974 -79758.07 42396.389 -130327.1 -151343.5 -530.79974 0 775700 -530.79998 -530.79998 -49808.87 -53225.977 -11136.228 -85064.406 -530.79998 0 775800 -530.80015 -530.80015 -125020.84 -40291.292 -83872.99 -250898.25 -530.80015 0 775900 -530.80032 -530.80032 -19801.149 -31222.972 -9339.6531 -18840.824 -530.80032 0 775946 -530.80041 -530.80041 -56293.647 -45105.072 -24360.588 -99415.281 -530.80041 0 Loop time of 5.81534 on 1 procs for 612 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.798589869 -530.800407981 -530.800407982 Force two-norm initial, final = 89.2669 90.0944 Force max component initial, final = 78.0234 78.9962 Final line search alpha, max atom move = 6.17967e-08 4.88171e-06 Iterations, force evaluations = 612 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4648 | 4.4648 | 4.4648 | 0.0 | 76.78 Neigh | 0.51446 | 0.51446 | 0.51446 | 0.0 | 8.85 Comm | 0.28152 | 0.28152 | 0.28152 | 0.0 | 4.84 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.0046799 | 0.0046799 | 0.0046799 | 0.0 | 0.08 Other | | 0.5497 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 776 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 : 775946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775946 -530.6401 -530.6401 -55987.894 -45423.805 -24315.96 -98223.917 -530.6401 0 776000 -530.64027 -530.64027 -56563.137 -45324.332 -24831.959 -99533.12 -530.64027 0 776100 -530.64048 -530.64048 4821.5946 13198.415 -34856.347 36122.716 -530.64048 0 776200 -530.64082 -530.64082 -99398.214 -30591.087 -73562.479 -194041.08 -530.64082 0 776300 -530.64132 -530.64132 -55730.735 -46256.326 -23000.882 -97934.996 -530.64132 0 776400 -530.64406 -530.64406 -56264.907 -44968.436 -24110.107 -99716.178 -530.64406 0 776500 -530.64423 -530.64423 -56672.967 -45109.073 -24254.79 -100655.04 -530.64423 0 776548 -530.6443 -530.6443 -59737.544 -15948.295 -55995.932 -107268.41 -530.6443 0 Loop time of 4.34931 on 1 procs for 602 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.640102389 -530.644293538 -530.644301709 Force two-norm initial, final = 89.3651 98.3795 Force max component initial, final = 78.0513 85.212 Final line search alpha, max atom move = 2.46788e-08 2.10293e-06 Iterations, force evaluations = 602 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5206 | 3.5206 | 3.5206 | 0.0 | 80.95 Neigh | 0.28632 | 0.28632 | 0.28632 | 0.0 | 6.58 Comm | 0.13774 | 0.13774 | 0.13774 | 0.0 | 3.17 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.00 Modify | 0.0044055 | 0.0044055 | 0.0044055 | 0.0 | 0.10 Other | | 0.4002 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 624 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 : 776548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776548 -530.48933 -530.48933 -59398.897 -16196.763 -55943.572 -106056.36 -530.48933 0 776600 -530.48941 -530.48941 -125401.8 -40339.973 -84076.177 -251789.26 -530.48941 0 776700 -530.48958 -530.48958 -19794.424 -31279.483 -9254.2733 -18849.517 -530.48958 0 776800 -530.48975 -530.48975 -56810.982 -45347.686 -24475.447 -100609.81 -530.48975 0 776804 -530.48975 -530.48975 -56413.299 -45196.37 -24311.686 -99731.84 -530.48975 0 Loop time of 1.87821 on 1 procs for 256 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.489328077 -530.48975015 -530.48975015 Force two-norm initial, final = 97.5602 90.3819 Force max component initial, final = 84.2536 79.2268 Final line search alpha, max atom move = 6.16308e-08 4.88281e-06 Iterations, force evaluations = 256 4272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4571 | 1.4571 | 1.4571 | 0.0 | 77.58 Neigh | 0.13117 | 0.13117 | 0.13117 | 0.0 | 6.98 Comm | 0.068194 | 0.068194 | 0.068194 | 0.0 | 3.63 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.0019417 | 0.0019417 | 0.0019417 | 0.0 | 0.10 Other | | 0.2198 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 356 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 : 776804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776804 -530.34845 -530.34845 -56025.599 -45301.55 -24228.092 -98547.156 -530.34845 0 776900 -530.34861 -530.34861 -115831.31 -35802.414 -81248.545 -230442.98 -530.34861 0 777000 -530.34908 -530.34908 -34534.142 -61077.235 8851.6613 -51376.851 -530.34908 0 777100 -530.35014 -530.35014 -101151.17 -41093.07 -63916.642 -198443.8 -530.35014 0 777200 -530.35039 -530.35039 -32336.359 -77050.057 26950.202 -46909.222 -530.35039 0 777300 -530.35471 -530.35471 -50396.712 -49113.189 -14491.774 -87585.175 -530.35471 0 777400 -530.36375 -530.36375 -192901.87 -102987.92 -71201.551 -404516.13 -530.36375 0 777404 -530.36376 -530.36376 -162894.75 -91711.907 -58731.048 -338241.29 -530.36376 0 Loop time of 4.90485 on 1 procs for 600 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.348450205 -530.363758383 -530.363758383 Force two-norm initial, final = 89.5853 286.424 Force max component initial, final = 78.2861 268.379 Final line search alpha, max atom move = 3.63874e-08 9.76562e-06 Iterations, force evaluations = 600 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9727 | 3.9727 | 3.9727 | 0.0 | 81.00 Neigh | 0.32717 | 0.32717 | 0.32717 | 0.0 | 6.67 Comm | 0.15679 | 0.15679 | 0.15679 | 0.0 | 3.20 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.0045645 | 0.0045645 | 0.0045645 | 0.0 | 0.09 Other | | 0.4435 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 586 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 : 777404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777404 -530.24355 -530.24355 -165676.64 -93072.426 -64839.166 -339118.34 -530.24355 0 777500 -530.24787 -530.24787 -249570.81 -113548.73 -113361.22 -521802.48 -530.24787 0 777524 -530.24791 -530.24791 -49148.348 -51758.09 -16495.252 -79191.701 -530.24791 0 Loop time of 1.32713 on 1 procs for 120 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.243554692 -530.247911806 -530.247911806 Force two-norm initial, final = 288.214 79.1411 Force max component initial, final = 269.131 62.8318 Final line search alpha, max atom move = 7.77125e-08 4.88281e-06 Iterations, force evaluations = 120 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0381 | 1.0381 | 1.0381 | 0.0 | 78.23 Neigh | 0.097888 | 0.097888 | 0.097888 | 0.0 | 7.38 Comm | 0.036471 | 0.036471 | 0.036471 | 0.0 | 2.75 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.017005 | 0.017005 | 0.017005 | 0.0 | 1.28 Other | | 0.1376 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 118 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 : 777524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777524 -530.15958 -530.15958 -42927.306 -48882.01 -5168.7334 -74731.175 -530.15958 0 777600 -530.1599 -530.1599 -31438.642 -33078.38 -12664.611 -48572.936 -530.1599 0 777700 -530.16037 -530.16037 -58421.825 -40531.035 -26446.027 -108288.41 -530.16037 0 777725 -530.16043 -530.16043 -76385.681 -104346.47 23563.937 -148374.5 -530.16043 0 Loop time of 1.71318 on 1 procs for 201 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -530.159578973 -530.16043295 -530.16043295 Force two-norm initial, final = 74.1399 148.301 Force max component initial, final = 59.2954 117.719 Final line search alpha, max atom move = 1.03491e-09 1.21828e-07 Iterations, force evaluations = 201 3403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3445 | 1.3445 | 1.3445 | 0.0 | 78.48 Neigh | 0.1121 | 0.1121 | 0.1121 | 0.0 | 6.54 Comm | 0.063325 | 0.063325 | 0.063325 | 0.0 | 3.70 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.0017066 | 0.0017066 | 0.0017066 | 0.0 | 0.10 Other | | 0.1915 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 250 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 : 777725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777725 -530.10581 -530.10581 -76086.195 -104204.69 23711.591 -147765.49 -530.10581 0 777800 -530.10645 -530.10645 -56419.793 -37383.106 -27716.363 -104159.91 -530.10645 0 777900 -530.12068 -530.12068 -169895.51 -64343.646 -86248.87 -359094 -530.12068 0 778000 -530.12095 -530.12095 -134009.86 -124484.3 2744.7945 -280290.08 -530.12095 0 778100 -530.12218 -530.12218 -57785.377 -30022.944 -31468.215 -111864.97 -530.12218 0 778200 -530.12222 -530.12222 -587.82629 -8241.8512 -8060.5178 14538.89 -530.12222 0 778300 -530.12226 -530.12226 -848.44481 -8331.8646 -8162.9837 13949.514 -530.12226 0 778305 -530.12226 -530.12226 -44190.172 -24437.322 -26290.1 -81843.095 -530.12226 0 Loop time of 4.10475 on 1 procs for 580 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.105810535 -530.122259543 -530.12225969 Force two-norm initial, final = 147.873 71.9759 Force max component initial, final = 117.237 64.8303 Final line search alpha, max atom move = 4.06428e-07 2.63489e-05 Iterations, force evaluations = 580 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2697 | 3.2697 | 3.2697 | 0.0 | 79.66 Neigh | 0.28967 | 0.28967 | 0.28967 | 0.0 | 7.06 Comm | 0.14974 | 0.14974 | 0.14974 | 0.0 | 3.65 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.00 Modify | 0.0048795 | 0.0048795 | 0.0048795 | 0.0 | 0.12 Other | | 0.3907 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 723 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 : 778305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778305 -530.09957 -530.09957 -43992.333 -24229.143 -26206.073 -81541.782 -530.09957 0 778400 -530.10409 -530.10409 -179367.63 -38880.074 -117150.71 -382072.12 -530.10409 0 778500 -530.10423 -530.10423 -18227.325 -17930.837 -10651.02 -26100.119 -530.10423 0 778600 -530.1043 -530.1043 -6382.8071 -26302.254 7165.7264 -11.893547 -530.1043 0 778700 -530.10452 -530.10452 36425.107 34252.822 -19766.643 94789.141 -530.10452 0 778800 -530.10473 -530.10473 -32063.265 -54790.494 15635.893 -57035.194 -530.10473 0 778894 -530.10486 -530.10486 -49164.193 -28894.275 -23893.422 -94704.882 -530.10486 0 Loop time of 5.63453 on 1 procs for 589 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.099572007 -530.104857132 -530.104857287 Force two-norm initial, final = 71.7083 82.0266 Force max component initial, final = 64.61 74.9934 Final line search alpha, max atom move = 1.345e-07 1.00866e-05 Iterations, force evaluations = 589 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4741 | 4.4741 | 4.4741 | 0.0 | 79.40 Neigh | 0.35621 | 0.35621 | 0.35621 | 0.0 | 6.32 Comm | 0.19989 | 0.19989 | 0.19989 | 0.0 | 3.55 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.0053203 | 0.0053203 | 0.0053203 | 0.0 | 0.09 Other | | 0.5989 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 573 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 : 778894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778894 -530.11366 -530.11366 -49177.605 -28791.096 -23955.469 -94786.251 -530.11366 0 778900 -530.11367 -530.11367 -58055.115 -26055.473 -33730.387 -114379.48 -530.11367 0 779000 -530.11391 -530.11391 -111884.15 -36021.214 -66217.184 -233414.05 -530.11391 0 779088 -530.11405 -530.11405 -16049.232 -19995.694 -6437.537 -21714.464 -530.11405 0 Loop time of 1.81429 on 1 procs for 194 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.113664488 -530.114046917 -530.114046917 Force two-norm initial, final = 82.0775 24.5231 Force max component initial, final = 75.0662 17.196 Final line search alpha, max atom move = 1.41975e-07 2.44141e-06 Iterations, force evaluations = 194 3420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4674 | 1.4674 | 1.4674 | 0.0 | 80.88 Neigh | 0.084182 | 0.084182 | 0.084182 | 0.0 | 4.64 Comm | 0.063289 | 0.063289 | 0.063289 | 0.0 | 3.49 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.0019748 | 0.0019748 | 0.0019748 | 0.0 | 0.11 Other | | 0.1974 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 194 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 : 779088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779088 -530.15451 -530.15451 -16260.471 -20009.31 -6608.1344 -22163.969 -530.15451 0 779100 -530.15452 -530.15452 -16052.103 3599.9672 -30180.293 -21575.985 -530.15452 0 779200 -530.15535 -530.15535 -293156.46 -105951.18 -138931.7 -634586.49 -530.15535 0 779300 -530.15558 -530.15558 -17553.54 -18201.933 -9036.9243 -25421.761 -530.15558 0 779400 -530.15566 -530.15566 -57447.636 -30390.051 -28316.023 -113636.83 -530.15566 0 779500 -530.15584 -530.15584 14817.197 -3196.6287 1590.2372 46057.984 -530.15584 0 779600 -530.15589 -530.15589 -16251.601 -19470.778 -6606.271 -22677.754 -530.15589 0 779667 -530.15628 -530.15628 -36426.592 -25980.762 -15867.955 -67431.06 -530.15628 0 Loop time of 5.90668 on 1 procs for 579 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.154513786 -530.156279049 -530.156280491 Force two-norm initial, final = 24.7938 59.6083 Force max component initial, final = 17.5521 53.388 Final line search alpha, max atom move = 1.12289e-07 5.99487e-06 Iterations, force evaluations = 579 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6426 | 4.6426 | 4.6426 | 0.0 | 78.60 Neigh | 0.35567 | 0.35567 | 0.35567 | 0.0 | 6.02 Comm | 0.19601 | 0.19601 | 0.19601 | 0.0 | 3.32 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.0054593 | 0.0054593 | 0.0054593 | 0.0 | 0.09 Other | | 0.7069 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 518 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 : 779667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779667 -524.97524 -524.97524 7461296.4 3480678.4 14407757 4495453.5 -524.97524 0 779700 -530.89672 -530.89672 -102235.87 245195.87 -182049.23 -369854.24 -530.89672 0 779800 -532.1133 -532.1133 624467.87 517297.28 -1552739.1 2908845.4 -532.1133 0 779900 -532.18708 -532.18708 -137284.36 -64460.322 -83389.404 -264003.36 -532.18708 0 779959 -532.20326 -532.20326 -134425.62 -75931.567 -41495.125 -285850.16 -532.20326 0 Loop time of 2.66713 on 1 procs for 292 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.975236109 -532.203257516 -532.203257516 Force two-norm initial, final = 12476.4 257.575 Force max component initial, final = 11407.7 226.51 Final line search alpha, max atom move = 4.31134e-08 9.76562e-06 Iterations, force evaluations = 292 4300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0236 | 2.0236 | 2.0236 | 0.0 | 75.87 Neigh | 0.21554 | 0.21554 | 0.21554 | 0.0 | 8.08 Comm | 0.087603 | 0.087603 | 0.087603 | 0.0 | 3.28 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.002424 | 0.002424 | 0.002424 | 0.0 | 0.09 Other | | 0.3379 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 375 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 : 779959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779959 -530.33225 -530.33225 -137231.77 -36431.21 -87119.236 -288144.87 -530.33225 0 780000 -530.3323 -530.3323 2248.0864 -7349.096 -6277.7238 20371.079 -530.3323 0 780100 -530.33243 -530.33243 -16998.098 -985.13868 -28089.036 -21920.118 -530.33243 0 780200 -530.33249 -530.33249 -17585.597 -19958.017 -9453.6789 -23345.096 -530.33249 0 780300 -530.33285 -530.33285 -121239.37 -51873.395 -59296.79 -252547.93 -530.33285 0 780400 -530.33296 -530.33296 -139666.33 -68530.527 -57099.129 -293369.33 -530.33296 0 780500 -530.33503 -530.33503 -95318.043 -29820.674 -60147.102 -195986.35 -530.33503 0 780547 -530.33507 -530.33507 -6910.2336 -5605.9022 -14499.05 -625.74849 -530.33507 0 Loop time of 5.61895 on 1 procs for 588 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.332250642 -530.335070131 -530.335070331 Force two-norm initial, final = 243.802 12.5877 Force max component initial, final = 228.299 11.4865 Final line search alpha, max atom move = 5.56087e-08 6.38747e-07 Iterations, force evaluations = 588 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4772 | 4.4772 | 4.4772 | 0.0 | 79.68 Neigh | 0.34161 | 0.34161 | 0.34161 | 0.0 | 6.08 Comm | 0.17764 | 0.17764 | 0.17764 | 0.0 | 3.16 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.021513 | 0.021513 | 0.021513 | 0.0 | 0.38 Other | | 0.6009 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 612 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 : 780547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780547 -530.46942 -530.46942 -7301.7042 -5508.5141 -14642 -1754.5989 -530.46942 0 780600 -530.46956 -530.46956 -14812.23 -20581.826 -5381.5162 -18473.348 -530.46956 0 780700 -530.4702 -530.4702 -18988.97 -12660.334 -16404.004 -27902.573 -530.4702 0 780800 -530.47663 -530.47663 -850533.38 -390645.11 -290715.53 -1870239.5 -530.47663 0 780900 -530.47723 -530.47723 -9617.999 -4497.0015 -14105.075 -10251.921 -530.47723 0 781000 -530.47759 -530.47759 -38794.868 -21568.06 -19829.206 -74987.339 -530.47759 0 781100 -530.47763 -530.47763 3980.2328 -7800.0982 165.63254 19575.164 -530.47763 0 781135 -530.47765 -530.47765 -20351.363 -5120.6464 -21751.884 -34181.56 -530.47765 0 Loop time of 5.15537 on 1 procs for 588 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.469424278 -530.477650637 -530.477650897 Force two-norm initial, final = 12.673 32.8895 Force max component initial, final = 11.5978 27.0431 Final line search alpha, max atom move = 3.38295e-08 9.14855e-07 Iterations, force evaluations = 588 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0802 | 4.0802 | 4.0802 | 0.0 | 79.15 Neigh | 0.3286 | 0.3286 | 0.3286 | 0.0 | 6.37 Comm | 0.1996 | 0.1996 | 0.1996 | 0.0 | 3.87 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.00 Modify | 0.021649 | 0.021649 | 0.021649 | 0.0 | 0.42 Other | | 0.5251 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 599 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 : 781135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781135 -531.07242 -531.07242 -4224509.7 -3020814 -33530.24 -9619185 -531.07242 0 781200 -531.50586 -531.50586 2833.5827 13306.437 -25481.828 20676.139 -531.50586 0 781300 -531.50601 -531.50601 -108858.91 -55497.199 -40301.979 -230777.54 -531.50601 0 781400 -531.50662 -531.50662 2333.1186 17705.73 -29085.506 18379.132 -531.50662 0 781500 -531.50694 -531.50694 -21770.441 -14168.201 -12865.148 -38277.973 -531.50694 0 781600 -531.5131 -531.5131 -741790.1 -696308.49 120060.34 -1649122.2 -531.5131 0 781700 -531.51482 -531.51482 -155719.09 -167195.65 43619.425 -343581.06 -531.51482 0 781766 -531.51499 -531.51499 -33791.785 -31699.364 1774.7704 -71450.761 -531.51499 0 Loop time of 4.37082 on 1 procs for 631 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.072424199 -531.514993364 -531.514993364 Force two-norm initial, final = 8373.59 63.7471 Force max component initial, final = 7611.89 56.4121 Final line search alpha, max atom move = 8.65562e-08 4.88281e-06 Iterations, force evaluations = 631 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4495 | 3.4495 | 3.4495 | 0.0 | 78.92 Neigh | 0.31154 | 0.31154 | 0.31154 | 0.0 | 7.13 Comm | 0.16707 | 0.16707 | 0.16707 | 0.0 | 3.82 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.00 Modify | 0.0049345 | 0.0049345 | 0.0049345 | 0.0 | 0.11 Other | | 0.4376 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 712 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 : 781766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781766 -530.80002 -530.80002 -37561.179 -33746.04 1776.9846 -80714.481 -530.80002 0 781800 -530.80003 -530.80003 -11351.667 -5318.4144 -6296.6215 -22439.966 -530.80003 0 781900 -530.80005 -530.80005 161.2448 -212.40783 -2295.9317 2992.0739 -530.80005 0 782000 -530.80008 -530.80008 -4447.6519 -4005.1115 -2143.4213 -7194.4229 -530.80008 0 782009 -530.80008 -530.80008 -10675.996 -9381.8428 -1666.9688 -20979.175 -530.80008 0 Loop time of 2.49915 on 1 procs for 243 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -530.800023835 -530.800076462 -530.800076462 Force two-norm initial, final = 70.8594 18.5695 Force max component initial, final = 63.7494 16.5692 Final line search alpha, max atom move = 8.26548e-09 1.36953e-07 Iterations, force evaluations = 243 4457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9391 | 1.9391 | 1.9391 | 0.0 | 77.59 Neigh | 0.17158 | 0.17158 | 0.17158 | 0.0 | 6.87 Comm | 0.089217 | 0.089217 | 0.089217 | 0.0 | 3.57 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.0022182 | 0.0022182 | 0.0022182 | 0.0 | 0.09 Other | | 0.297 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 269 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 : 782009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782009 -525.82696 -525.82696 -7302543.4 -12278545 -5092314.8 -4536770.3 -525.82696 0 782100 -527.71187 -527.71187 -41297.428 -23394.35 -21621.081 -78876.853 -527.71187 0 782200 -527.71191 -527.71191 -9147.8331 -4086.1793 -4276.6458 -19080.674 -527.71191 0 782300 -527.71191 -527.71191 -3450.8717 -2703.5129 -1478.284 -6170.8181 -527.71191 0 782400 -527.71317 -527.71317 6498.6537 9363.7917 7017.1839 3114.9856 -527.71317 0 782500 -527.71318 -527.71318 -756.86221 -47.88597 -403.21445 -1819.4862 -527.71318 0 782540 -527.71318 -527.71318 429.65804 1426.2106 101.56657 -238.80308 -527.71318 0 Loop time of 4.37459 on 1 procs for 531 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.826956514 -527.71317718 -527.71317718 Force two-norm initial, final = 11327.9 1.37882 Force max component initial, final = 9697.57 1.12624 Final line search alpha, max atom move = 1.08048e-06 1.21688e-06 Iterations, force evaluations = 531 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4889 | 3.4889 | 3.4889 | 0.0 | 79.75 Neigh | 0.22474 | 0.22474 | 0.22474 | 0.0 | 5.14 Comm | 0.15873 | 0.15873 | 0.15873 | 0.0 | 3.63 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.0047727 | 0.0047727 | 0.0047727 | 0.0 | 0.11 Other | | 0.4973 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 570 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 : 782540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782540 -531.11664 -531.11664 -1170.7511 30.876508 -812.25151 -2730.8782 -531.11664 0 782600 -531.11664 -531.11664 -747.94665 -224.31662 -232.06116 -1787.4622 -531.11664 0 782700 -531.11664 -531.11664 -4126.5432 -2220.6061 -886.79626 -9272.2273 -531.11664 0 782800 -531.11665 -531.11665 -1470.9497 -2927.3638 1918.5675 -3404.0527 -531.11665 0 782900 -531.11665 -531.11665 -540.28333 851.76804 -1148.9446 -1323.6735 -531.11665 0 783000 -531.11665 -531.11665 -462.86752 -449.85716 221.61607 -1160.3615 -531.11665 0 783044 -531.11665 -531.11665 -604.29613 750.38301 -1096.5197 -1466.7518 -531.11665 0 Loop time of 3.89324 on 1 procs for 504 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.116644099 -531.116645244 -531.116645244 Force two-norm initial, final = 2.30001 1.6564 Force max component initial, final = 2.15592 1.15794 Final line search alpha, max atom move = 5.26187e-07 6.09293e-07 Iterations, force evaluations = 504 10021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.035 | 3.035 | 3.035 | 0.0 | 77.95 Neigh | 0.3435 | 0.3435 | 0.3435 | 0.0 | 8.82 Comm | 0.15591 | 0.15591 | 0.15591 | 0.0 | 4.00 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.0044365 | 0.0044365 | 0.0044365 | 0.0 | 0.11 Other | | 0.3543 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 921 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 : 783044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783044 -531.25546 -531.25546 -1265.7116 793.3832 -1191.1476 -3399.3703 -531.25546 0 783100 -531.25546 -531.25546 -689.84308 411.25524 -362.11104 -2118.6734 -531.25546 0 783200 -531.25546 -531.25546 -3386.5933 -890.26442 -1181.6424 -8087.8731 -531.25546 0 783300 -531.25546 -531.25546 633.28086 566.23397 520.64287 812.96575 -531.25546 0 783400 -531.25546 -531.25546 -3880.8308 -1253.7533 -1210.7331 -9178.0061 -531.25546 0 783500 -531.25546 -531.25546 -2624.6338 -2160.9794 688.2714 -6401.1933 -531.25546 0 783567 -531.25546 -531.25546 875.38165 1052.7659 216.3084 1357.0707 -531.25546 0 Loop time of 3.20464 on 1 procs for 523 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.255456255 -531.255462087 -531.255462092 Force two-norm initial, final = 2.98466 1.63862 Force max component initial, final = 2.68366 1.07136 Final line search alpha, max atom move = 3.14218e-06 3.36639e-06 Iterations, force evaluations = 523 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4847 | 2.4847 | 2.4847 | 0.0 | 77.53 Neigh | 0.28357 | 0.28357 | 0.28357 | 0.0 | 8.85 Comm | 0.11937 | 0.11937 | 0.11937 | 0.0 | 3.72 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.00 Modify | 0.004055 | 0.004055 | 0.004055 | 0.0 | 0.13 Other | | 0.3129 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 866 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 : 783567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783567 -521.43685 -521.43685 -7522852 -5502975.7 -20172.152 -17045408 -521.43685 0 783600 -529.15774 -529.15774 -502057.35 -203154.09 -186306.36 -1116711.6 -529.15774 0 783700 -530.21942 -530.21942 -28988.361 -23550.793 -1975.8893 -61438.401 -530.21942 0 783800 -530.21942 -530.21942 -27617.754 -22935.191 -1529.0347 -58389.036 -530.21942 0 783900 -530.21949 -530.21949 -810.90972 -234.49601 266.24673 -2464.4799 -530.21949 0 784000 -530.21949 -530.21949 -2846.5486 -653.9957 -833.39721 -7052.2528 -530.21949 0 784022 -530.21949 -530.21949 -3941.7239 -1256.321 -1064.0044 -9504.8462 -530.21949 0 Loop time of 2.63011 on 1 procs for 455 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -521.436850456 -530.219488829 -530.219488829 Force two-norm initial, final = 21395.4 7.74506 Force max component initial, final = 13456.7 7.50333 Final line search alpha, max atom move = 1.63774e-07 1.22885e-06 Iterations, force evaluations = 455 7982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0266 | 2.0266 | 2.0266 | 0.0 | 77.05 Neigh | 0.2438 | 0.2438 | 0.2438 | 0.0 | 9.27 Comm | 0.098477 | 0.098477 | 0.098477 | 0.0 | 3.74 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.0034273 | 0.0034273 | 0.0034273 | 0.0 | 0.13 Other | | 0.2577 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 726 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 : 784022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784022 -531.4789 -531.4789 -5195.6942 -1943.2908 -1035.2799 -12608.512 -531.4789 0 784100 -531.47891 -531.47891 -3971.13 -380.18507 -1788.8806 -9744.3243 -531.47891 0 784200 -531.47897 -531.47897 -4005.116 -369.88587 -1871.6187 -9773.8434 -531.47897 0 784300 -531.479 -531.479 -498.19899 429.46893 146.85222 -2070.9181 -531.479 0 784384 -531.47901 -531.47901 -2460.5268 -780.24342 -293.23333 -6308.1037 -531.47901 0 Loop time of 2.80273 on 1 procs for 362 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.478898585 -531.479005297 -531.479005297 Force two-norm initial, final = 10.2417 5.61801 Force max component initial, final = 9.95448 4.98045 Final line search alpha, max atom move = 2.45097e-07 1.2207e-06 Iterations, force evaluations = 362 7370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2792 | 2.2792 | 2.2792 | 0.0 | 81.32 Neigh | 0.15417 | 0.15417 | 0.15417 | 0.0 | 5.50 Comm | 0.10559 | 0.10559 | 0.10559 | 0.0 | 3.77 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.0031106 | 0.0031106 | 0.0031106 | 0.0 | 0.11 Other | | 0.2606 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 460 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 : 784384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784384 -531.55969 -531.55969 -3117.8172 -1228.3487 -382.44183 -7742.661 -531.55969 0 784400 -531.55969 -531.55969 -13624.364 -4574.0964 -5275.4033 -31023.591 -531.55969 0 784440 -531.55969 -531.55969 -13774.563 -4748.4624 -4999.0947 -31576.133 -531.55969 0 Loop time of 0.374198 on 1 procs for 56 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 = -531.559692569 -531.559694593 -531.559694593 Force two-norm initial, final = 6.74447 25.8822 Force max component initial, final = 6.11301 24.9301 Final line search alpha, max atom move = 9.79301e-08 2.44141e-06 Iterations, force evaluations = 56 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28768 | 0.28768 | 0.28768 | 0.0 | 76.88 Neigh | 0.03488 | 0.03488 | 0.03488 | 0.0 | 9.32 Comm | 0.013897 | 0.013897 | 0.013897 | 0.0 | 3.71 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.13 Other | | 0.03724 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 102 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784440 -531.61822 -531.61822 -14329.438 -5258.0525 -5061.8056 -32668.455 -531.61822 0 784471 -531.61822 -531.61822 -2630.8891 -1098.8042 -161.60257 -6632.2605 -531.61822 0 Loop time of 0.227279 on 1 procs for 31 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.618217307 -531.618219282 -531.618219282 Force two-norm initial, final = 26.7938 5.63213 Force max component initial, final = 25.7925 5.23632 Final line search alpha, max atom move = 2.33121e-07 1.2207e-06 Iterations, force evaluations = 31 605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17691 | 0.17691 | 0.17691 | 0.0 | 77.84 Neigh | 0.017761 | 0.017761 | 0.017761 | 0.0 | 7.81 Comm | 0.0084863 | 0.0084863 | 0.0084863 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.12 Other | | 0.02385 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 48 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 : 784471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784471 -531.6541 -531.6541 -3015.6103 -1567.9264 -143.06089 -7335.8436 -531.6541 0 784495 -531.6541 -531.6541 -2170.4152 -1247.6946 201.30658 -5464.8577 -531.6541 0 Loop time of 0.161086 on 1 procs for 24 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 = -531.654102279 -531.654102283 -531.654102283 Force two-norm initial, final = 6.25521 4.88404 Force max component initial, final = 5.79182 4.31463 Final line search alpha, max atom move = 2.82921e-07 1.2207e-06 Iterations, force evaluations = 24 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12329 | 0.12329 | 0.12329 | 0.0 | 76.54 Neigh | 0.015792 | 0.015792 | 0.015792 | 0.0 | 9.80 Comm | 0.0059903 | 0.0059903 | 0.0059903 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.13 Other | | 0.0158 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 48 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 : 784495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784495 -531.66774 -531.66774 -2363.9418 -1626.0277 314.7446 -5780.5421 -531.66774 0 784500 -531.66774 -531.66774 -1193.5869 -1173.1863 782.13636 -3189.7108 -531.66774 0 784600 -531.66775 -531.66775 -2724.2533 44.015198 -1650.1204 -6566.6547 -531.66775 0 784651 -531.66775 -531.66775 -1538.9086 2926.4643 -3611.7972 -3931.393 -531.66775 0 Loop time of 1.22462 on 1 procs for 156 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.667738509 -531.667747865 -531.667747865 Force two-norm initial, final = 5.19763 5.37944 Force max component initial, final = 4.56387 3.10393 Final line search alpha, max atom move = 3.93152e-07 1.22032e-06 Iterations, force evaluations = 156 3088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96276 | 0.96276 | 0.96276 | 0.0 | 78.62 Neigh | 0.10998 | 0.10998 | 0.10998 | 0.0 | 8.98 Comm | 0.041632 | 0.041632 | 0.041632 | 0.0 | 3.40 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.0013959 | 0.0013959 | 0.0013959 | 0.0 | 0.11 Other | | 0.1088 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 284 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784651 -531.66157 -531.66157 -1541.1644 2677.7798 -3414.2399 -3887.0329 -531.66157 0 784700 -531.66158 -531.66158 -10702.836 -3153.8188 -4771.0429 -24183.646 -531.66158 0 784800 -531.66158 -531.66158 5197.0011 -819.42991 5414.737 10995.696 -531.66158 0 784824 -531.66158 -531.66158 -2674.5461 1452.0169 -3074.3424 -6401.3129 -531.66158 0 Loop time of 1.47082 on 1 procs for 173 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.661572181 -531.661577818 -531.661577818 Force two-norm initial, final = 5.1908 6.1194 Force max component initial, final = 3.0689 5.05399 Final line search alpha, max atom move = 2.41533e-07 1.2207e-06 Iterations, force evaluations = 173 3485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1626 | 1.1626 | 1.1626 | 0.0 | 79.04 Neigh | 0.12123 | 0.12123 | 0.12123 | 0.0 | 8.24 Comm | 0.042966 | 0.042966 | 0.042966 | 0.0 | 2.92 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.0014577 | 0.0014577 | 0.0014577 | 0.0 | 0.10 Other | | 0.1426 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 294 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 : 784824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784824 -531.64046 -531.64046 -2484.7017 1389.7703 -2809.6251 -6034.2504 -531.64046 0 784900 -531.64046 -531.64046 -2807.8959 -146.49928 -1518.3153 -6758.8731 -531.64046 0 785000 -531.64047 -531.64047 -2259.8889 -1225.9619 -3.6924433 -5550.0124 -531.64047 0 785034 -531.64047 -531.64047 -13716.369 -5023.9935 -5217.1809 -30907.933 -531.64047 0 Loop time of 1.64167 on 1 procs for 210 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.640459366 -531.640473654 -531.640473654 Force two-norm initial, final = 5.76503 25.3398 Force max component initial, final = 4.76418 24.4026 Final line search alpha, max atom move = 1.00047e-07 2.44141e-06 Iterations, force evaluations = 210 4141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2541 | 1.2541 | 1.2541 | 0.0 | 76.39 Neigh | 0.13612 | 0.13612 | 0.13612 | 0.0 | 8.29 Comm | 0.067114 | 0.067114 | 0.067114 | 0.0 | 4.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.0018301 | 0.0018301 | 0.0018301 | 0.0 | 0.11 Other | | 0.1825 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 364 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 : 785034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785034 -531.61152 -531.61152 -13335.052 -4837.688 -4903.9681 -30263.499 -531.61152 0 785100 -531.61152 -531.61152 -3376.8283 53.297331 -1967.1629 -8216.6193 -531.61152 0 785200 -531.61152 -531.61152 -2816.4848 360.61182 -1836.6796 -6973.3867 -531.61152 0 785300 -531.61152 -531.61152 -3332.8117 -243.3109 -1637.4504 -8117.6739 -531.61152 0 785400 -531.61152 -531.61152 -1940.3964 -1174.8962 396.39298 -5042.6861 -531.61152 0 785500 -531.61152 -531.61152 -2640.3058 -532.70748 -801.63477 -6586.5751 -531.61152 0 785532 -531.61152 -531.61152 -32.38211 -94.312973 813.27419 -816.10755 -531.61152 0 Loop time of 3.84322 on 1 procs for 498 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.611516453 -531.611524618 -531.611524625 Force two-norm initial, final = 24.7781 2.30648 Force max component initial, final = 23.8937 0.653623 Final line search alpha, max atom move = 1.29605e-07 8.47131e-08 Iterations, force evaluations = 498 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9895 | 2.9895 | 2.9895 | 0.0 | 77.79 Neigh | 0.33485 | 0.33485 | 0.33485 | 0.0 | 8.71 Comm | 0.14377 | 0.14377 | 0.14377 | 0.0 | 3.74 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.0042453 | 0.0042453 | 0.0042453 | 0.0 | 0.11 Other | | 0.3707 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 846 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 : 785532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785532 -531.58278 -531.58278 494.14869 309.74833 1145.5162 27.181501 -531.58278 0 785600 -531.58278 -531.58278 -886.00753 -841.0072 1214.8119 -3031.8273 -531.58278 0 785700 -531.58278 -531.58278 -13222.369 -6290.8529 -3031.8116 -30344.444 -531.58278 0 785800 -531.58278 -531.58278 -474.12433 -1871.7609 2573.5099 -2124.122 -531.58278 0 785900 -531.58278 -531.58278 -2067.0795 -924.98848 365.3515 -5641.6015 -531.58278 0 786000 -531.58278 -531.58278 -11191.942 -5437.5587 -2292.6207 -25845.647 -531.58278 0 786030 -531.58278 -531.58278 -3173.9367 96.345489 -1535.412 -8082.7436 -531.58278 0 Loop time of 3.86748 on 1 procs for 498 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.582776858 -531.582784665 -531.582784707 Force two-norm initial, final = 2.19945 6.69953 Force max component initial, final = 0.904412 6.38153 Final line search alpha, max atom move = 8.33013e-08 5.3159e-07 Iterations, force evaluations = 498 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0078 | 3.0078 | 3.0078 | 0.0 | 77.77 Neigh | 0.33588 | 0.33588 | 0.33588 | 0.0 | 8.68 Comm | 0.13283 | 0.13283 | 0.13283 | 0.0 | 3.43 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.00 Modify | 0.0043247 | 0.0043247 | 0.0043247 | 0.0 | 0.11 Other | | 0.3865 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 796 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 : 786030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786030 -531.55942 -531.55942 -2668.1035 425.78649 -1237.9631 -7192.1338 -531.55942 0 786058 -531.55942 -531.55942 -1829.3429 -761.5302 618.99672 -5345.4952 -531.55942 0 Loop time of 0.194675 on 1 procs for 28 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.559420269 -531.559420604 -531.559420604 Force two-norm initial, final = 5.96121 4.53872 Force max component initial, final = 5.67837 4.2204 Final line search alpha, max atom move = 2.89228e-07 1.22066e-06 Iterations, force evaluations = 28 561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15191 | 0.15191 | 0.15191 | 0.0 | 78.03 Neigh | 0.016311 | 0.016311 | 0.016311 | 0.0 | 8.38 Comm | 0.0070646 | 0.0070646 | 0.0070646 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.12 Other | | 0.01916 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 46 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 : 786058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786058 -531.54067 -531.54067 -1472.8314 -745.86221 850.59654 -4523.2284 -531.54067 0 786100 -531.54067 -531.54067 140.31267 -127.11329 1502.2815 -954.23016 -531.54067 0 786200 -531.54068 -531.54068 3747.2426 2112.1576 2091.7216 7037.8485 -531.54068 0 786300 -531.54068 -531.54068 -2051.631 3150.8007 -3526.8988 -5778.7949 -531.54068 0 786400 -531.54068 -531.54068 -1445.2001 -1113.7106 1237.5044 -4459.3941 -531.54068 0 786500 -531.54068 -531.54068 -11642.494 -8361.6845 484.20156 -27049.999 -531.54068 0 786570 -531.54068 -531.54068 -2777.8304 146.22678 -1081.5256 -7398.1923 -531.54068 0 Loop time of 3.58152 on 1 procs for 512 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.54067286 -531.540681212 -531.540681214 Force two-norm initial, final = 3.92567 6.05554 Force max component initial, final = 3.5712 5.84107 Final line search alpha, max atom move = 1.92503e-07 1.12442e-06 Iterations, force evaluations = 512 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7767 | 2.7767 | 2.7767 | 0.0 | 77.53 Neigh | 0.31194 | 0.31194 | 0.31194 | 0.0 | 8.71 Comm | 0.14391 | 0.14391 | 0.14391 | 0.0 | 4.02 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.00 Modify | 0.0042613 | 0.0042613 | 0.0042613 | 0.0 | 0.12 Other | | 0.3447 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 858 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 : 786570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786570 -531.56916 -531.56916 -2915.0883 142.52703 -1113.2771 -7774.5148 -531.56916 0 786597 -531.56916 -531.56916 -2200.3318 -721.71037 318.14388 -6197.4288 -531.56916 0 Loop time of 0.246918 on 1 procs for 27 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.569162698 -531.56916282 -531.56916282 Force two-norm initial, final = 6.36187 5.13154 Force max component initial, final = 6.13819 4.89303 Final line search alpha, max atom move = 2.49477e-07 1.2207e-06 Iterations, force evaluations = 27 563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1759 | 0.1759 | 0.1759 | 0.0 | 71.24 Neigh | 0.029247 | 0.029247 | 0.029247 | 0.0 | 11.84 Comm | 0.0066581 | 0.0066581 | 0.0066581 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.09 Other | | 0.03488 | | | 14.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 48 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 : 786597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786597 -531.58756 -531.58756 -475781.93 -1051967.4 -79162.047 -296216.34 -531.58756 0 786600 -531.5941 -531.5941 -558091.88 -393269.54 -657196.85 -623809.24 -531.5941 0 786700 -531.61553 -531.61553 -131527.55 -118510.64 7444.252 -283516.25 -531.61553 0 786775 -531.61582 -531.61582 -50633.473 -1006.1582 -44507.914 -106386.35 -531.61582 0 Loop time of 1.4427 on 1 procs for 178 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.587564648 -531.615817607 -531.615817607 Force two-norm initial, final = 877.087 99.388 Force max component initial, final = 830.556 83.9828 Final line search alpha, max atom move = 5.81406e-08 4.88281e-06 Iterations, force evaluations = 178 2851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1245 | 1.1245 | 1.1245 | 0.0 | 77.94 Neigh | 0.14615 | 0.14615 | 0.14615 | 0.0 | 10.13 Comm | 0.047209 | 0.047209 | 0.047209 | 0.0 | 3.27 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.0012569 | 0.0012569 | 0.0012569 | 0.0 | 0.09 Other | | 0.1235 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 251 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 : 786775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786775 -531.54362 -531.54362 -45805.52 9126.3261 -43596.562 -102946.33 -531.54362 0 786800 -531.54363 -531.54363 -13364.97 -4931.9667 -3997.0183 -31165.924 -531.54363 0 786900 -531.54363 -531.54363 -351.6983 1164.4109 17.582768 -2237.0886 -531.54363 0 787000 -531.54365 -531.54365 -2697.5933 892.01223 -1557.9893 -7426.8029 -531.54365 0 787038 -531.54365 -531.54365 -2732.7028 972.68511 -1667.9084 -7502.8852 -531.54365 0 Loop time of 1.71259 on 1 procs for 263 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 = -531.543618889 -531.543650374 -531.543650374 Force two-norm initial, final = 89.7454 6.25556 Force max component initial, final = 81.2691 5.92308 Final line search alpha, max atom move = 2.06092e-07 1.2207e-06 Iterations, force evaluations = 263 5175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3647 | 1.3647 | 1.3647 | 0.0 | 79.69 Neigh | 0.11194 | 0.11194 | 0.11194 | 0.0 | 6.54 Comm | 0.061723 | 0.061723 | 0.061723 | 0.0 | 3.60 Output | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.00 Modify | 0.0023096 | 0.0023096 | 0.0023096 | 0.0 | 0.13 Other | | 0.1719 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 324 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 : 787038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787038 -531.53952 -531.53952 -2458.7831 1029.3919 -1593.4144 -6812.3269 -531.53952 0 787100 -531.53952 -531.53952 -2050.5839 -1111.6464 880.85144 -5920.9569 -531.53952 0 787200 -531.53952 -531.53952 6833.584 5236.992 1499.3538 13764.406 -531.53952 0 787300 -531.53969 -531.53969 -2733.1136 -726.12845 -313.35464 -7159.8577 -531.53969 0 787400 -531.53969 -531.53969 -6841.0439 -1338.6785 -2932.8088 -16251.645 -531.53969 0 787500 -531.53969 -531.53969 -2188.7814 -1412.4628 808.16899 -5962.0503 -531.53969 0 787537 -531.53969 -531.53969 -2698.9791 -800.53736 -209.45032 -7086.9495 -531.53969 0 Loop time of 3.91134 on 1 procs for 499 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.539515184 -531.539689227 -531.539689227 Force two-norm initial, final = 5.7255 5.76192 Force max component initial, final = 5.37791 5.59519 Final line search alpha, max atom move = 2.18167e-07 1.22069e-06 Iterations, force evaluations = 499 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0409 | 3.0409 | 3.0409 | 0.0 | 77.75 Neigh | 0.34605 | 0.34605 | 0.34605 | 0.0 | 8.85 Comm | 0.13971 | 0.13971 | 0.13971 | 0.0 | 3.57 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.00 Modify | 0.0044203 | 0.0044203 | 0.0044203 | 0.0 | 0.11 Other | | 0.3801 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 820 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 : 787537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787537 -531.54287 -531.54287 -2451.6438 -650.57236 -197.04614 -6507.3128 -531.54287 0 787600 -531.54287 -531.54287 -2708.9111 -1100.6213 51.716361 -7077.8284 -531.54287 0 787602 -531.54287 -531.54287 -2708.8672 -1100.6048 51.734344 -7077.7312 -531.54287 0 Loop time of 0.446151 on 1 procs for 65 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.542869915 -531.542870453 -531.542870453 Force two-norm initial, final = 5.30185 5.78948 Force max component initial, final = 5.13745 5.58779 Final line search alpha, max atom move = 2.18458e-07 1.2207e-06 Iterations, force evaluations = 65 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34808 | 0.34808 | 0.34808 | 0.0 | 78.02 Neigh | 0.037235 | 0.037235 | 0.037235 | 0.0 | 8.35 Comm | 0.01641 | 0.01641 | 0.01641 | 0.0 | 3.68 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.01 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.13 Other | | 0.04383 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 106 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 : 787602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787602 -520.7961 -520.7961 -12121743 -26176764 -2773225 -7415241.2 -520.7961 0 787700 -532.49598 -532.49598 -407043.84 -1269566.6 131650.52 -83215.38 -532.49598 0 787800 -532.66884 -532.66884 -940872.05 -588388.74 -352392.43 -1881835 -532.66884 0 787900 -532.67036 -532.67036 -2804.2125 -2764.3217 -10431.267 4782.9511 -532.67036 0 788000 -532.67041 -532.67041 -31538.395 -43681.294 -3141.3417 -47792.55 -532.67041 0 788100 -532.67043 -532.67043 2622.7824 5050.8216 -481.92578 3299.4514 -532.67043 0 788196 -532.67044 -532.67044 -982.50387 1567.3648 -1190.4669 -3324.4096 -532.67044 0 Loop time of 3.98159 on 1 procs for 594 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -520.796101674 -532.670437064 -532.670437065 Force two-norm initial, final = 21971.3 4.64122 Force max component initial, final = 20666.3 2.62065 Final line search alpha, max atom move = 4.12071e-07 1.07989e-06 Iterations, force evaluations = 594 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1887 | 3.1887 | 3.1887 | 0.0 | 80.09 Neigh | 0.25668 | 0.25668 | 0.25668 | 0.0 | 6.45 Comm | 0.13168 | 0.13168 | 0.13168 | 0.0 | 3.31 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.0047972 | 0.0047972 | 0.0047972 | 0.0 | 0.12 Other | | 0.3996 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 670 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 : 788196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788196 -524.37299 -524.37299 16208884 385423.03 11791620 36449609 -524.37299 0 788200 -525.00201 -525.00201 -2344865.9 1187758.9 -3029586.5 -5192770.2 -525.00201 0 788300 -525.05863 -525.05863 -15740.202 -1977.452 -3901.6811 -41341.472 -525.05863 0 788400 -533.31681 -533.31681 288985.37 74692.037 146947.96 645316.11 -533.31681 0 788483 -533.31766 -533.31766 -5691.3987 -2665.5126 -3166.446 -11242.237 -533.31766 0 Loop time of 1.8294 on 1 procs for 287 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.372990617 -533.317662543 -533.317662543 Force two-norm initial, final = 30980.2 11.1322 Force max component initial, final = 28740.4 8.88345 Final line search alpha, max atom move = 2.74826e-07 2.4414e-06 Iterations, force evaluations = 287 4732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4391 | 1.4391 | 1.4391 | 0.0 | 78.67 Neigh | 0.13426 | 0.13426 | 0.13426 | 0.0 | 7.34 Comm | 0.065516 | 0.065516 | 0.065516 | 0.0 | 3.58 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.0023246 | 0.0023246 | 0.0023246 | 0.0 | 0.13 Other | | 0.1881 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 332 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788483 -526.84559 -526.84559 -21112628 -312648.24 -15401343 -47623892 -526.84559 0 788500 -532.58422 -532.58422 -2535554.5 -1436194.6 -530864.43 -5639604.5 -532.58422 0 788600 -532.73448 -532.73448 -745714.89 -498130.81 -104888.66 -1634125.2 -532.73448 0 788700 -532.75452 -532.75452 -759180.58 -506515.9 -105508.67 -1665517.2 -532.75452 0 788800 -532.77655 -532.77655 -674995.92 -584112.13 44116.656 -1484992.3 -532.77655 0 788900 -532.78165 -532.78165 -66659.039 -46502.165 -8740.5017 -144734.45 -532.78165 0 789000 -532.78184 -532.78184 -18868.926 -12431.168 -4301.1256 -39874.485 -532.78184 0 789100 -532.78185 -532.78185 -10971.366 -16992.15 6529.125 -22451.072 -532.78185 0 789102 -532.78185 -532.78185 -10971.342 -16992.141 6529.1344 -22451.019 -532.78185 0 Loop time of 4.06127 on 1 procs for 619 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.845593246 -532.781847559 -532.781847559 Force two-norm initial, final = 41658.4 24.525 Force max component initial, final = 37625.9 17.7377 Final line search alpha, max atom move = 1.37639e-07 2.4414e-06 Iterations, force evaluations = 619 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1126 | 3.1126 | 3.1126 | 0.0 | 76.64 Neigh | 0.37591 | 0.37591 | 0.37591 | 0.0 | 9.26 Comm | 0.14649 | 0.14649 | 0.14649 | 0.0 | 3.61 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.0050485 | 0.0050485 | 0.0050485 | 0.0 | 0.12 Other | | 0.4211 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3460 ave 3460 max 3460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 901 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 : 789102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789102 -532.26223 -532.26223 -3348412.2 -46458.039 -2421872.7 -7576905.8 -532.26223 0 789200 -532.48262 -532.48262 -26023.242 -39200.082 16114.298 -54983.943 -532.48262 0 789300 -532.48286 -532.48286 67758.168 28940.516 23270.068 151063.92 -532.48286 0 789400 -533.11335 -533.11335 -7447295.4 -2599745 -3094008.5 -16648133 -533.11335 0 789500 -533.36085 -533.36085 -28956.922 -10801.53 -13460.223 -62609.012 -533.36085 0 789600 -533.36087 -533.36087 -16674.219 -14181.32 -482.31052 -35359.026 -533.36087 0 789682 -533.36087 -533.36087 -2739.8243 -1602.1656 -1825.599 -4791.7084 -533.36087 0 Loop time of 4.44409 on 1 procs for 580 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -532.26223076 -533.360868675 -533.360868675 Force two-norm initial, final = 6593.13 4.49118 Force max component initial, final = 5986.2 3.78481 Final line search alpha, max atom move = 3.22527e-07 1.2207e-06 Iterations, force evaluations = 580 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4678 | 3.4678 | 3.4678 | 0.0 | 78.03 Neigh | 0.387 | 0.387 | 0.387 | 0.0 | 8.71 Comm | 0.17499 | 0.17499 | 0.17499 | 0.0 | 3.94 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.0049131 | 0.0049131 | 0.0049131 | 0.0 | 0.11 Other | | 0.4093 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 886 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 : 789682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789682 -516.26942 -516.26942 -27335908 3165498.3 -23181767 -61991456 -516.26942 0 789700 -531.198 -531.198 -4228985.3 -1514561 -1890734.9 -9281659.9 -531.198 0 789800 -531.35708 -531.35708 -4792.1094 -3234.8192 -2015.1135 -9126.3955 -531.35708 0 789900 -531.3571 -531.3571 -2012.733 -2269.4575 -789.80139 -2978.9401 -531.3571 0 790000 -531.35711 -531.35711 -4309.0156 -1173.0273 -3631.5852 -8122.4343 -531.35711 0 790100 -531.35711 -531.35711 -8544.5486 -4001.6127 -4105.9714 -17526.062 -531.35711 0 790200 -531.35861 -531.35861 23345.287 -3748.7696 23505.185 50279.445 -531.35861 0 790242 -531.35864 -531.35864 -6206.256 -6.4740565 -2856.3989 -15755.895 -531.35864 0 Loop time of 4.04032 on 1 procs for 560 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -516.269423819 -531.358638294 -531.358638294 Force two-norm initial, final = 55469.8 16.7568 Force max component initial, final = 48960.6 12.4311 Final line search alpha, max atom move = 1.95515e-07 2.43047e-06 Iterations, force evaluations = 560 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1721 | 3.1721 | 3.1721 | 0.0 | 78.51 Neigh | 0.31086 | 0.31086 | 0.31086 | 0.0 | 7.69 Comm | 0.13757 | 0.13757 | 0.13757 | 0.0 | 3.40 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.00 Modify | 0.0049419 | 0.0049419 | 0.0049419 | 0.0 | 0.12 Other | | 0.4147 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 686 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 : 790242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790242 -528.46437 -528.46437 -2124256.5 -42787.101 -1502171.8 -4827810.4 -528.46437 0 790300 -528.5131 -528.5131 -101888.42 -99849.054 -29291.329 -176524.86 -528.5131 0 790400 -528.54905 -528.54905 -349427.49 -49180.103 -219830.46 -779271.91 -528.54905 0 790500 -528.55629 -528.55629 142283.68 49364.667 66563.883 310922.48 -528.55629 0 790600 -528.5612 -528.5612 -29615.692 -7383.7576 -11592.274 -69871.045 -528.5612 0 790672 -528.56325 -528.56325 -41359.495 -8747.9627 -21768.901 -93561.623 -528.56325 0 Loop time of 2.6216 on 1 procs for 430 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -528.464371419 -528.563251501 -528.563251501 Force two-norm initial, final = 4292.4 83.4281 Force max component initial, final = 3809.35 73.8262 Final line search alpha, max atom move = 2.68095e-08 1.97924e-06 Iterations, force evaluations = 430 6973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0381 | 2.0381 | 2.0381 | 0.0 | 77.74 Neigh | 0.21924 | 0.21924 | 0.21924 | 0.0 | 8.36 Comm | 0.095676 | 0.095676 | 0.095676 | 0.0 | 3.65 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.00 Modify | 0.0034561 | 0.0034561 | 0.0034561 | 0.0 | 0.13 Other | | 0.2651 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 575 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 : 790672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790672 -525.40673 -525.40673 15514174 12186.111 11288260 35242075 -525.40673 0 790700 -528.47003 -528.47003 -1130053.7 -250102.31 -643744.91 -2496313.9 -528.47003 0 790800 -530.5107 -530.5107 -28435.585 -14354.828 -6281.7515 -64670.175 -530.5107 0 790870 -530.51072 -530.51072 -2618.4704 479.06391 -556.55076 -7777.9243 -530.51072 0 Loop time of 1.21755 on 1 procs for 198 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.406726031 -530.510724637 -530.510724637 Force two-norm initial, final = 30569.3 6.60687 Force max component initial, final = 27808.1 6.1365 Final line search alpha, max atom move = 1.98925e-07 1.2207e-06 Iterations, force evaluations = 198 3201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95361 | 0.95361 | 0.95361 | 0.0 | 78.32 Neigh | 0.093008 | 0.093008 | 0.093008 | 0.0 | 7.64 Comm | 0.043892 | 0.043892 | 0.043892 | 0.0 | 3.60 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.0015619 | 0.0015619 | 0.0015619 | 0.0 | 0.13 Other | | 0.1254 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 235 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 : 790870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790870 -513.40534 -513.40534 -28453331 113271.71 -20887148 -64586116 -513.40534 0 790900 -517.50371 -517.50371 32112.147 26060.284 15505.006 54771.151 -517.50371 0 791000 -527.50747 -527.50747 136070.39 129125.35 -30922.439 310008.27 -527.50747 0 791100 -527.51281 -527.51281 -185261.38 -8787.9133 -124749.34 -422246.89 -527.51281 0 791200 -527.52157 -527.52157 -65954.261 93152.635 -132825.86 -158189.56 -527.52157 0 791300 -527.52391 -527.52391 -205264.23 -39565.477 -110086.16 -466141.05 -527.52391 0 791400 -527.52528 -527.52528 -237562.63 -80212.037 -95469.724 -537006.12 -527.52528 0 791409 -527.52539 -527.52539 -18685.955 -20691.464 13435.862 -48802.264 -527.52539 0 Loop time of 3.93258 on 1 procs for 539 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -513.405336878 -527.52539242 -527.525392606 Force two-norm initial, final = 55936.9 60.9086 Force max component initial, final = 50968.2 38.5531 Final line search alpha, max atom move = 5.81783e-08 2.24295e-06 Iterations, force evaluations = 539 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0908 | 3.0908 | 3.0908 | 0.0 | 78.59 Neigh | 0.29452 | 0.29452 | 0.29452 | 0.0 | 7.49 Comm | 0.139 | 0.139 | 0.139 | 0.0 | 3.53 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.0049191 | 0.0049191 | 0.0049191 | 0.0 | 0.13 Other | | 0.4033 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 744 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 : 791409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791409 -521.34825 -521.34825 -6888459.9 -46322.133 -4998599.3 -15620458 -521.34825 0 791500 -522.4464 -522.4464 -150388.53 -155193.14 46012.868 -341985.31 -522.4464 0 791600 -522.44898 -522.44898 -163981.58 -47838.922 -69293.679 -374812.15 -522.44898 0 791635 -522.45143 -522.45143 -24594.11 -43228.437 29226.412 -59780.304 -522.45143 0 Loop time of 1.61106 on 1 procs for 226 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.348246113 -522.451431347 -522.451431347 Force two-norm initial, final = 13573.1 82.8749 Force max component initial, final = 12324.5 47.1689 Final line search alpha, max atom move = 5.17588e-08 2.44141e-06 Iterations, force evaluations = 226 4211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2601 | 1.2601 | 1.2601 | 0.0 | 78.22 Neigh | 0.12554 | 0.12554 | 0.12554 | 0.0 | 7.79 Comm | 0.058449 | 0.058449 | 0.058449 | 0.0 | 3.63 Output | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.00 Modify | 0.0020516 | 0.0020516 | 0.0020516 | 0.0 | 0.13 Other | | 0.1649 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 322 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 : 791635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791635 -518.77179 -518.77179 9224819.8 38329.994 6780624.3 20855505 -518.77179 0 791700 -520.84718 -520.84718 -1232711 -660615.52 -315354.77 -2722162.7 -520.84718 0 791800 -526.85986 -526.85986 -145984.04 143467.47 -260010.12 -321409.47 -526.85986 0 791831 -526.86038 -526.86038 -40959.293 -44208.247 10815.676 -89485.309 -526.86038 0 Loop time of 1.48793 on 1 procs for 196 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -518.771793595 -526.860377473 -526.860377473 Force two-norm initial, final = 17753.1 84.3082 Force max component initial, final = 16454.3 70.677 Final line search alpha, max atom move = 3.45431e-08 2.4414e-06 Iterations, force evaluations = 196 3560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1614 | 1.1614 | 1.1614 | 0.0 | 78.05 Neigh | 0.13025 | 0.13025 | 0.13025 | 0.0 | 8.75 Comm | 0.056902 | 0.056902 | 0.056902 | 0.0 | 3.82 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.0017297 | 0.0017297 | 0.0017297 | 0.0 | 0.12 Other | | 0.1376 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 260 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 : 791831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791831 -514.1397 -514.1397 -35726530 -654856.84 -26112778 -80411955 -514.1397 0 791900 -526.17016 -526.17016 -763087.22 323237.83 -908978.64 -1703520.8 -526.17016 0 792000 -526.197 -526.197 -20566.39 16486.163 -36592.519 -41592.814 -526.197 0 792100 -526.19792 -526.19792 -2689.6898 3049.3744 -4308.6737 -6809.7699 -526.19792 0 792200 -526.19792 -526.19792 -1762.2419 2237.0703 -2428.5494 -5095.2467 -526.19792 0 792300 -526.19793 -526.19793 -5485.694 -1040.2362 -2086.2276 -13330.618 -526.19793 0 792337 -526.19793 -526.19793 -1897.3184 1556.467 -1800.5528 -5447.8692 -526.19793 0 Loop time of 3.91083 on 1 procs for 506 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -514.139696901 -526.197925537 -526.197925537 Force two-norm initial, final = 69431.2 5.02758 Force max component initial, final = 63572.8 4.30694 Final line search alpha, max atom move = 1.41712e-07 6.10348e-07 Iterations, force evaluations = 506 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0454 | 3.0454 | 3.0454 | 0.0 | 77.87 Neigh | 0.30126 | 0.30126 | 0.30126 | 0.0 | 7.70 Comm | 0.14141 | 0.14141 | 0.14141 | 0.0 | 3.62 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.0048542 | 0.0048542 | 0.0048542 | 0.0 | 0.12 Other | | 0.4178 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 770 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 : 792337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792337 -522.95704 -522.95704 2307.1491 2408.755 1167.5047 3345.1877 -522.95704 0 792400 -522.95705 -522.95705 -12463.98 -2149.1121 -6003.7151 -29239.112 -522.95705 0 792500 -522.95705 -522.95705 -1766.5224 -262.47579 577.55072 -5614.6422 -522.95705 0 792600 -522.95706 -522.95706 319.04296 927.46163 1040.4558 -1010.7885 -522.95706 0 792700 -522.95706 -522.95706 -1000.754 163.36319 750.30463 -3915.9298 -522.95706 0 792800 -522.95706 -522.95706 -10930.592 -5532.1844 -1437.3086 -25822.283 -522.95706 0 Loop time of 4.24804 on 1 procs for 463 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.957042008 -522.957062253 -522.957062253 Force two-norm initial, final = 3.50283 21.5883 Force max component initial, final = 2.64464 20.4149 Final line search alpha, max atom move = 5.97658e-08 1.22011e-06 Iterations, force evaluations = 463 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3109 | 3.3109 | 3.3109 | 0.0 | 77.94 Neigh | 0.32895 | 0.32895 | 0.32895 | 0.0 | 7.74 Comm | 0.15751 | 0.15751 | 0.15751 | 0.0 | 3.71 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.004667 | 0.004667 | 0.004667 | 0.0 | 0.11 Other | | 0.4459 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 768 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 : 792800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792800 -522.83866 -522.83866 -10576.371 -5479.6269 -1384.0086 -24865.479 -522.83866 0 792900 -522.83867 -522.83867 -1968.6216 -409.51042 363.68961 -5860.0441 -522.83867 0 792963 -522.83867 -522.83867 -1509.2678 -219.54728 535.40372 -4843.6599 -522.83867 0 Loop time of 1.46478 on 1 procs for 163 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 = -522.838662298 -522.838666664 -522.838666664 Force two-norm initial, final = 20.8556 4.5249 Force max component initial, final = 19.6584 3.82936 Final line search alpha, max atom move = 1.59384e-07 6.10339e-07 Iterations, force evaluations = 163 3668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1513 | 1.1513 | 1.1513 | 0.0 | 78.60 Neigh | 0.103 | 0.103 | 0.103 | 0.0 | 7.03 Comm | 0.051598 | 0.051598 | 0.051598 | 0.0 | 3.52 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0018404 | 0.0018404 | 0.0018404 | 0.0 | 0.13 Other | | 0.1571 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 261 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 : 792963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792963 -522.70243 -522.70243 -1250.8761 -413.82376 556.05578 -3894.8603 -522.70243 0 793000 -522.70243 -522.70243 -1691.1951 -519.67495 312.38703 -4866.2975 -522.70243 0 793036 -522.70243 -522.70243 -2104.6548 -740.88481 205.32464 -5778.4043 -522.70243 0 Loop time of 0.621741 on 1 procs for 73 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.702430932 -522.702431371 -522.702431371 Force two-norm initial, final = 3.91006 5.12305 Force max component initial, final = 3.07925 4.56836 Final line search alpha, max atom move = 1.33604e-07 6.10351e-07 Iterations, force evaluations = 73 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48967 | 0.48967 | 0.48967 | 0.0 | 78.76 Neigh | 0.04565 | 0.04565 | 0.04565 | 0.0 | 7.34 Comm | 0.022465 | 0.022465 | 0.022465 | 0.0 | 3.61 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.13 Other | | 0.06313 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 120 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 : 793036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793036 -516.91758 -516.91758 -155675.68 -255120.16 -111930.1 -99976.768 -516.91758 0 793100 -526.27034 -526.27034 -10477.961 -1083.5342 2521.8185 -32872.166 -526.27034 0 793200 -526.27038 -526.27038 -24078.418 -4313.8011 -4979.6687 -62941.784 -526.27038 0 793300 -526.27041 -526.27041 -9268.8421 1338.3457 1042.3914 -30187.263 -526.27041 0 793400 -526.27044 -526.27044 -9101.9553 1399.6619 1108.6237 -29814.151 -526.27044 0 793454 -526.27047 -526.27047 -9346.5879 1304.6358 1008.8623 -30353.262 -526.27047 0 Loop time of 3.62773 on 1 procs for 418 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.917583466 -526.270472143 -526.270472143 Force two-norm initial, final = 238.992 24.6722 Force max component initial, final = 201.696 23.8841 Final line search alpha, max atom move = 5.11095e-08 1.2207e-06 Iterations, force evaluations = 418 8814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8445 | 2.8445 | 2.8445 | 0.0 | 78.41 Neigh | 0.28021 | 0.28021 | 0.28021 | 0.0 | 7.72 Comm | 0.12095 | 0.12095 | 0.12095 | 0.0 | 3.33 Output | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.00 Modify | 0.0042257 | 0.0042257 | 0.0042257 | 0.0 | 0.12 Other | | 0.3777 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 655 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 : 793454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793454 -526.11205 -526.11205 -8675.4208 1588.6034 1380.0456 -28994.911 -526.11205 0 793500 -526.11206 -526.11206 6160.9033 7303.1481 7362.6412 3816.9205 -526.11206 0 793600 -526.11648 -526.11648 -11663.636 -785.58899 -1683.7895 -32521.53 -526.11648 0 793700 -526.11649 -526.11649 -9844.6859 -686.45095 -356.31769 -28491.289 -526.11649 0 793796 -526.1165 -526.1165 -6517.5595 877.256 693.03798 -21122.973 -526.1165 0 Loop time of 2.84455 on 1 procs for 342 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.112054361 -526.116501801 -526.116501801 Force two-norm initial, final = 23.6921 21.3251 Force max component initial, final = 22.8361 16.6525 Final line search alpha, max atom move = 7.33045e-08 1.2207e-06 Iterations, force evaluations = 342 7136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2731 | 2.2731 | 2.2731 | 0.0 | 79.91 Neigh | 0.22112 | 0.22112 | 0.22112 | 0.0 | 7.77 Comm | 0.090945 | 0.090945 | 0.090945 | 0.0 | 3.20 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.0032742 | 0.0032742 | 0.0032742 | 0.0 | 0.12 Other | | 0.2561 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 570 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 : 793796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793796 -525.95654 -525.95654 -6181.2605 554.82865 824.14054 -19922.751 -525.95654 0 793800 -525.95654 -525.95654 -10687.525 -805.71923 -1372.8688 -29883.987 -525.95654 0 793900 -525.95657 -525.95657 -1533.5697 2591.0051 2427.9399 -9619.654 -525.95657 0 793998 -525.95658 -525.95658 -9082.4959 -338.43103 -612.71873 -26296.338 -525.95658 0 Loop time of 1.60502 on 1 procs for 202 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.956535158 -525.956582334 -525.956582334 Force two-norm initial, final = 20.61 24.1445 Force max component initial, final = 15.7039 20.728 Final line search alpha, max atom move = 5.88914e-08 1.2207e-06 Iterations, force evaluations = 202 4400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2501 | 1.2501 | 1.2501 | 0.0 | 77.89 Neigh | 0.11805 | 0.11805 | 0.11805 | 0.0 | 7.35 Comm | 0.063575 | 0.063575 | 0.063575 | 0.0 | 3.96 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.0019157 | 0.0019157 | 0.0019157 | 0.0 | 0.12 Other | | 0.1714 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 321 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 : 793998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793998 -525.80298 -525.80298 -8711.2338 -590.60831 -468.35286 -25074.74 -525.80298 0 794000 -525.80298 -525.80298 2389.6327 3860.604 3842.4931 -534.1989 -525.80298 0 794100 -525.80629 -525.80629 -1400.092 876.37028 21.621425 -5098.2677 -525.80629 0 794200 -525.8063 -525.8063 -2457.105 -41.781049 95.643583 -7425.1774 -525.8063 0 794235 -525.8063 -525.8063 -2452.9441 -52.452755 109.0318 -7415.4114 -525.8063 0 Loop time of 1.64442 on 1 procs for 237 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.802978358 -525.806302912 -525.806302912 Force two-norm initial, final = 23.3492 6.47804 Force max component initial, final = 19.7651 5.85227 Final line search alpha, max atom move = 1.04293e-07 6.10352e-07 Iterations, force evaluations = 237 4886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2878 | 1.2878 | 1.2878 | 0.0 | 78.31 Neigh | 0.13613 | 0.13613 | 0.13613 | 0.0 | 8.28 Comm | 0.059299 | 0.059299 | 0.059299 | 0.0 | 3.61 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.0019867 | 0.0019867 | 0.0019867 | 0.0 | 0.12 Other | | 0.1592 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 388 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 : 794235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794235 -525.66719 -525.66719 -2053.6764 -168.61116 243.45324 -6235.8711 -525.66719 0 794300 -525.6672 -525.6672 -2367.3545 663.16294 -846.36859 -6918.8577 -525.6672 0 794400 -525.66721 -525.66721 -19390.107 -7370.0074 -6271.4915 -44528.821 -525.66721 0 794500 -525.66721 -525.66721 -1650.582 1779.4925 -1405.4288 -5325.8097 -525.66721 0 794600 -525.66721 -525.66721 1637.0576 182.13076 2789.1487 1939.8933 -525.66721 0 794700 -525.66722 -525.66722 -2347.15 742.97479 -925.46046 -6858.9643 -525.66722 0 794701 -525.66722 -525.66722 -2347.1266 742.98356 -925.45076 -6858.9126 -525.66722 0 Loop time of 3.83557 on 1 procs for 466 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.667188912 -525.667220181 -525.667220181 Force two-norm initial, final = 5.77591 6.40837 Force max component initial, final = 4.92057 5.41224 Final line search alpha, max atom move = 1.12772e-07 6.10347e-07 Iterations, force evaluations = 466 10020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0063 | 3.0063 | 3.0063 | 0.0 | 78.38 Neigh | 0.31006 | 0.31006 | 0.31006 | 0.0 | 8.08 Comm | 0.14689 | 0.14689 | 0.14689 | 0.0 | 3.83 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.00 Modify | 0.004391 | 0.004391 | 0.004391 | 0.0 | 0.11 Other | | 0.3679 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 784 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 : 794701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794701 -525.55085 -525.55085 -1916.4406 824.78366 -792.97357 -5781.1319 -525.55085 0 794800 -525.55086 -525.55086 -12974.448 2390.4911 -11108.72 -30205.113 -525.55086 0 794900 -525.55087 -525.55087 -1280.0899 2844.1727 -2325.7302 -4358.7121 -525.55087 0 794990 -525.55097 -525.55097 -2416.1512 916.61304 -1353.1771 -6811.8895 -525.55097 0 Loop time of 2.52976 on 1 procs for 289 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.550846999 -525.550967294 -525.550967294 Force two-norm initial, final = 5.82972 6.51725 Force max component initial, final = 4.56178 5.37525 Final line search alpha, max atom move = 1.13541e-07 6.10312e-07 Iterations, force evaluations = 289 6090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9626 | 1.9626 | 1.9626 | 0.0 | 77.58 Neigh | 0.21702 | 0.21702 | 0.21702 | 0.0 | 8.58 Comm | 0.086661 | 0.086661 | 0.086661 | 0.0 | 3.43 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.013708 | 0.013708 | 0.013708 | 0.0 | 0.54 Other | | 0.2498 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 457 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 : 794990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794990 -521.60598 -521.60598 11923900 8360089.8 20101092 7310517.1 -521.60598 0 795000 -525.47993 -525.47993 -20793850 -10039627 -15716405 -36625519 -525.47993 0 795100 -527.37972 -527.37972 -251673.4 -108426.34 -317946.23 -328647.61 -527.37972 0 795200 -527.38632 -527.38632 23939.833 9626.9997 14725.949 47466.55 -527.38632 0 795225 -527.38635 -527.38635 -19182.457 -8666.4337 -23259.852 -25621.085 -527.38635 0 Loop time of 1.71915 on 1 procs for 235 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.605979224 -527.386352567 -527.386352567 Force two-norm initial, final = 18419.7 31.4625 Force max component initial, final = 15861.7 20.2242 Final line search alpha, max atom move = 6.03586e-08 1.2207e-06 Iterations, force evaluations = 235 4190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3216 | 1.3216 | 1.3216 | 0.0 | 76.88 Neigh | 0.11359 | 0.11359 | 0.11359 | 0.0 | 6.61 Comm | 0.11663 | 0.11663 | 0.11663 | 0.0 | 6.78 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.0018747 | 0.0018747 | 0.0018747 | 0.0 | 0.11 Other | | 0.1654 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 320 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 : 795225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795225 -525.41365 -525.41365 -8118.0706 -780.32702 -5066.2962 -18507.589 -525.41365 0 795298 -525.41366 -525.41366 -3009.4335 -300.23359 -1508.6873 -7219.3797 -525.41366 0 Loop time of 0.632656 on 1 procs for 73 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.413651648 -525.413656505 -525.413656505 Force two-norm initial, final = 16.1987 7.0668 Force max component initial, final = 14.6084 5.69839 Final line search alpha, max atom move = 1.07109e-07 6.10351e-07 Iterations, force evaluations = 73 1535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51048 | 0.51048 | 0.51048 | 0.0 | 80.69 Neigh | 0.039677 | 0.039677 | 0.039677 | 0.0 | 6.27 Comm | 0.019011 | 0.019011 | 0.019011 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.11 Other | | 0.06282 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 112 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 : 795298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795298 -525.39398 -525.39398 -1390.4246 3373.7682 -1469.32 -6075.7218 -525.39398 0 795300 -525.39398 -525.39398 1572.1731 4377.5003 -130.83901 469.85796 -525.39398 0 795400 -525.39416 -525.39416 -15304.941 -2689.3549 -6381.487 -36843.981 -525.39416 0 795500 -525.39477 -525.39477 -2861.0369 -2067.7962 1187.7778 -7703.0925 -525.39477 0 795600 -525.39482 -525.39482 -2349.7791 -778.70429 97.536004 -6368.1691 -525.39482 0 795700 -525.39484 -525.39484 -23639.614 -8661.1876 -8911.6179 -53346.037 -525.39484 0 795775 -525.39486 -525.39486 -1351.0032 -89.882534 60.684371 -4023.8113 -525.39486 0 Loop time of 4.0284 on 1 procs for 477 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.393980606 -525.394859579 -525.39485959 Force two-norm initial, final = 7.03715 6.23854 Force max component initial, final = 4.79568 3.17656 Final line search alpha, max atom move = 1.15825e-07 3.67925e-07 Iterations, force evaluations = 477 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2409 | 3.2409 | 3.2409 | 0.0 | 80.45 Neigh | 0.28762 | 0.28762 | 0.28762 | 0.0 | 7.14 Comm | 0.13482 | 0.13482 | 0.13482 | 0.0 | 3.35 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.0043287 | 0.0043287 | 0.0043287 | 0.0 | 0.11 Other | | 0.3607 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 651 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 : 795775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795775 -525.40509 -525.40509 -2011.4171 -1532.0234 11.692203 -4513.9202 -525.40509 0 795800 -525.40509 -525.40509 -5262.7256 -1859.1788 -2232.0402 -11696.958 -525.40509 0 795900 -525.40509 -525.40509 -55.135507 16.384323 9.8726953 -191.66354 -525.40509 0 796000 -525.4051 -525.4051 -55.261496 16.193812 9.7599318 -191.73823 -525.4051 0 796100 -525.4051 -525.4051 -3382.1874 -1257.0813 -1347.8065 -7541.6745 -525.4051 0 796200 -525.4051 -525.4051 -55.521728 15.888679 9.4522872 -191.90615 -525.4051 0 796218 -525.4051 -525.4051 -3382.1492 -1257.19 -1347.9118 -7541.3458 -525.4051 0 Loop time of 3.97234 on 1 procs for 443 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.405089458 -525.405104048 -525.405104048 Force two-norm initial, final = 6.48027 7.349 Force max component initial, final = 3.56345 5.9534 Final line search alpha, max atom move = 1.02515e-07 6.10314e-07 Iterations, force evaluations = 443 9715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0735 | 3.0735 | 3.0735 | 0.0 | 77.37 Neigh | 0.36219 | 0.36219 | 0.36219 | 0.0 | 9.12 Comm | 0.12633 | 0.12633 | 0.12633 | 0.0 | 3.18 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.0044069 | 0.0044069 | 0.0044069 | 0.0 | 0.11 Other | | 0.4058 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 882 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 : 796218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796218 -525.44563 -525.44563 1252.5799 1159.4583 7615.9327 -5017.6512 -525.44563 0 796300 -525.52201 -525.52201 -10427.582 -3804.8876 -37192.542 9714.683 -525.52201 0 796400 -525.5221 -525.5221 -778.67705 -802.38068 -1828.0035 294.35303 -525.5221 0 796500 -525.52213 -525.52213 -3139.3985 -1005.4862 -1384.6043 -7028.1051 -525.52213 0 796593 -525.5222 -525.5222 -4103.8951 -2266.1371 -2356.8529 -7688.6954 -525.5222 0 Loop time of 2.91711 on 1 procs for 375 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.445630775 -525.522200372 -525.522200372 Force two-norm initial, final = 8.63604 7.82461 Force max component initial, final = 6.01229 6.07797 Final line search alpha, max atom move = 1.0042e-07 6.10351e-07 Iterations, force evaluations = 375 7790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3207 | 2.3207 | 2.3207 | 0.0 | 79.55 Neigh | 0.1785 | 0.1785 | 0.1785 | 0.0 | 6.12 Comm | 0.10532 | 0.10532 | 0.10532 | 0.0 | 3.61 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.0038977 | 0.0038977 | 0.0038977 | 0.0 | 0.13 Other | | 0.3087 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 446 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 : 796593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796593 -525.52358 -525.52358 -6268.4286 -2208.3057 -7020.5308 -9576.4492 -525.52358 0 796600 -525.52358 -525.52358 3662.9346 -7523.6207 6158.8901 12353.534 -525.52358 0 796700 -525.52368 -525.52368 23901.032 13094.609 1639.426 56969.062 -525.52368 0 796800 -525.52372 -525.52372 -13113.308 -7180.5893 -7356.7484 -24802.585 -525.52372 0 796900 -525.52376 -525.52376 -17856.054 -8911.0419 -9350.6899 -35306.43 -525.52376 0 797000 -525.52391 -525.52391 -3750.6219 -3437.0941 -3540.7074 -4274.0643 -525.52391 0 797066 -525.52392 -525.52392 -1255.1945 -2499.0357 -2493.086 1226.5381 -525.52392 0 Loop time of 3.92266 on 1 procs for 473 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.523579842 -525.523922564 -525.523922588 Force two-norm initial, final = 10.2847 4.21484 Force max component initial, final = 7.5691 1.97516 Final line search alpha, max atom move = 5.29041e-08 1.04494e-07 Iterations, force evaluations = 473 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1013 | 3.1013 | 3.1013 | 0.0 | 79.06 Neigh | 0.25229 | 0.25229 | 0.25229 | 0.0 | 6.43 Comm | 0.13931 | 0.13931 | 0.13931 | 0.0 | 3.55 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.00 Modify | 0.0051785 | 0.0051785 | 0.0051785 | 0.0 | 0.13 Other | | 0.4244 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 618 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 : 797066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797066 -525.63282 -525.63282 -1687.8885 -2599.111 -2669.612 205.05747 -525.63282 0 797100 -525.6329 -525.6329 -18802.624 -9126.6531 -9617.419 -37663.798 -525.6329 0 797200 -525.63298 -525.63298 -5046.3329 -3836.0135 -3945.3291 -7357.6561 -525.63298 0 797300 -525.63303 -525.63303 -333.04322 -1161.7665 -2845.0774 3007.7142 -525.63303 0 797400 -525.63307 -525.63307 -10231.943 -5346.7212 -6462.9885 -18886.118 -525.63307 0 797500 -525.63309 -525.63309 -4003.0651 -3276.9882 -3584.4087 -5147.7983 -525.63309 0 797535 -525.63309 -525.63309 -2716.203 -2850.0171 -2989.1783 -2309.4135 -525.63309 0 Loop time of 4.42586 on 1 procs for 469 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.632817617 -525.633090117 -525.633090123 Force two-norm initial, final = 4.03568 7.22007 Force max component initial, final = 2.10988 3.44555 Final line search alpha, max atom move = 2.47455e-07 8.52617e-07 Iterations, force evaluations = 469 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4774 | 3.4774 | 3.4774 | 0.0 | 78.57 Neigh | 0.30099 | 0.30099 | 0.30099 | 0.0 | 6.80 Comm | 0.15716 | 0.15716 | 0.15716 | 0.0 | 3.55 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.0048537 | 0.0048537 | 0.0048537 | 0.0 | 0.11 Other | | 0.4854 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 586 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 : 797535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797535 -525.76822 -525.76822 -3117.624 -2730.8826 -3165.4083 -3456.5809 -525.76822 0 797600 -525.76823 -525.76823 -7150.2494 -4496.9116 -4581.2029 -12372.634 -525.76823 0 797700 -525.76824 -525.76824 -4179.23 -3303.4063 -3405.9554 -5828.3281 -525.76824 0 797800 -525.76826 -525.76826 -17611.236 -8455.3076 -8874.5033 -35503.899 -525.76826 0 797900 -525.76827 -525.76827 -9217.1176 -5233.8737 -5436.5842 -16980.895 -525.76827 0 797990 -525.76828 -525.76828 -1162.2709 -2142.4443 -2144.3669 799.99841 -525.76828 0 Loop time of 3.82503 on 1 procs for 455 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -525.768218837 -525.768276991 -525.768277014 Force two-norm initial, final = 7.42285 3.9437 Force max component initial, final = 3.44555 1.69465 Final line search alpha, max atom move = 5.13979e-08 8.71015e-08 Iterations, force evaluations = 455 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0529 | 3.0529 | 3.0529 | 0.0 | 79.81 Neigh | 0.2281 | 0.2281 | 0.2281 | 0.0 | 5.96 Comm | 0.14331 | 0.14331 | 0.14331 | 0.0 | 3.75 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.0050344 | 0.0050344 | 0.0050344 | 0.0 | 0.13 Other | | 0.3956 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 583 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 : 797990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797990 -520.77787 -520.77787 9067065.4 6442335.5 8563.6913 20750297 -520.77787 0 798000 -525.12448 -525.12448 1705432 1529469 -244755.65 3831582.6 -525.12448 0 798100 -525.18418 -525.18418 382128.4 -142643.43 429545.08 859483.54 -525.18418 0 798200 -526.19956 -526.19956 297315.59 146984.24 56907.359 688055.19 -526.19956 0 798257 -526.20072 -526.20072 4130.5649 261.10363 1286.7121 10843.879 -526.20072 0 Loop time of 1.87697 on 1 procs for 267 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.777866448 -526.200718755 -526.200718755 Force two-norm initial, final = 17605 9.33383 Force max component initial, final = 16398.4 8.57217 Final line search alpha, max atom move = 1.42403e-07 1.2207e-06 Iterations, force evaluations = 267 5086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4537 | 1.4537 | 1.4537 | 0.0 | 77.45 Neigh | 0.15915 | 0.15915 | 0.15915 | 0.0 | 8.48 Comm | 0.070078 | 0.070078 | 0.070078 | 0.0 | 3.73 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.0023708 | 0.0023708 | 0.0023708 | 0.0 | 0.13 Other | | 0.1916 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 424 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 : 798257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798257 -524.43855 -524.43855 -2575.9445 -3791.2481 1379.7792 -5316.3646 -524.43855 0 798300 -524.43855 -524.43855 860.54089 1747.1034 -1442.9017 2277.421 -524.43855 0 798373 -524.43855 -524.43855 787.7392 1715.4391 -1468.7699 2116.5485 -524.43855 0 Loop time of 0.921244 on 1 procs for 116 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.438547926 -524.438548093 -524.438548093 Force two-norm initial, final = 5.41608 2.79452 Force max component initial, final = 4.20867 1.67555 Final line search alpha, max atom move = 3.64265e-07 6.10344e-07 Iterations, force evaluations = 116 2609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71215 | 0.71215 | 0.71215 | 0.0 | 77.30 Neigh | 0.081061 | 0.081061 | 0.081061 | 0.0 | 8.80 Comm | 0.034309 | 0.034309 | 0.034309 | 0.0 | 3.72 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.0011814 | 0.0011814 | 0.0011814 | 0.0 | 0.13 Other | | 0.09252 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 226 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 : 798373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798373 -524.59997 -524.59997 328.87573 2041.9397 -1640.0975 584.78498 -524.59997 0 798400 -524.59997 -524.59997 385.54179 479.11029 -32.483095 709.99816 -524.59997 0 798500 -527.34698 -527.34698 -283947.06 97581.286 -88229.785 -861192.68 -527.34698 0 798577 -527.35159 -527.35159 -5970.0545 -2156.7702 -2283.014 -13470.379 -527.35159 0 Loop time of 1.35018 on 1 procs for 204 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.5999672 -527.351593456 -527.351593456 Force two-norm initial, final = 2.38409 12.8502 Force max component initial, final = 1.61649 10.6661 Final line search alpha, max atom move = 1.14446e-07 1.2207e-06 Iterations, force evaluations = 204 3719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0635 | 1.0635 | 1.0635 | 0.0 | 78.77 Neigh | 0.095711 | 0.095711 | 0.095711 | 0.0 | 7.09 Comm | 0.049206 | 0.049206 | 0.049206 | 0.0 | 3.64 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.0017881 | 0.0017881 | 0.0017881 | 0.0 | 0.13 Other | | 0.1399 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 251 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 : 798577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798577 -525.75587 -525.75587 -7908.4967 -4410.2815 -3345.9832 -15969.225 -525.75587 0 798600 -525.75587 -525.75587 -2623.1262 -2475.2608 -1095.6547 -4298.4631 -525.75587 0 798700 -525.75589 -525.75589 5515.7786 203.73925 2753.7534 13589.843 -525.75589 0 798800 -525.7559 -525.7559 -3639.9918 -3873.6975 -390.26398 -6656.014 -525.7559 0 798900 -525.7559 -525.7559 -3387.003 -1948.9604 -2114.801 -6097.2476 -525.7559 0 799000 -525.7559 -525.7559 -1990.7277 -1525.7667 -1428.4321 -3017.9845 -525.7559 0 799089 -525.75591 -525.75591 -2161.0949 -1594.2054 -1486.3175 -3402.762 -525.75591 0 Loop time of 3.50162 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 = max force evaluations Energy initial, next-to-last, final = -525.755866796 -525.755906498 -525.755906499 Force two-norm initial, final = 13.6594 3.78377 Force max component initial, final = 12.6238 2.68979 Final line search alpha, max atom move = 2.05598e-07 5.53017e-07 Iterations, force evaluations = 512 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7993 | 2.7993 | 2.7993 | 0.0 | 79.94 Neigh | 0.20269 | 0.20269 | 0.20269 | 0.0 | 5.79 Comm | 0.12661 | 0.12661 | 0.12661 | 0.0 | 3.62 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.0047784 | 0.0047784 | 0.0047784 | 0.0 | 0.14 Other | | 0.3681 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 557 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 : 799089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799089 -525.89556 -525.89556 -2813.8244 -1515.8165 -1566.8386 -5358.8179 -525.89556 0 799100 -525.89556 -525.89556 -1509.7677 -962.31399 -1088.4372 -2478.5519 -525.89556 0 799200 -529.36536 -529.36536 32006.223 -368780.62 371005.07 93794.217 -529.36536 0 799300 -529.38365 -529.38365 -1981.0314 -396.81138 6309.2738 -11855.557 -529.38365 0 799400 -529.38378 -529.38378 -22883.704 -19778.861 8765.3211 -57637.572 -529.38378 0 799500 -529.38386 -529.38386 5230.3533 5942.1432 5623.6476 4125.269 -529.38386 0 799600 -529.38388 -529.38388 -15694.491 -3575.1105 -1284.5112 -42223.85 -529.38388 0 799639 -529.38389 -529.38389 -16430.065 -3945.4413 -1491.9103 -43852.842 -529.38389 0 Loop time of 3.52714 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 = max force evaluations Energy initial, next-to-last, final = -525.895562188 -529.383887363 -529.383887363 Force two-norm initial, final = 5.01742 35.3461 Force max component initial, final = 4.23602 34.5646 Final line search alpha, max atom move = 7.06313e-08 2.44135e-06 Iterations, force evaluations = 550 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7838 | 2.7838 | 2.7838 | 0.0 | 78.93 Neigh | 0.24686 | 0.24686 | 0.24686 | 0.0 | 7.00 Comm | 0.12853 | 0.12853 | 0.12853 | 0.0 | 3.64 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.00 Modify | 0.0046511 | 0.0046511 | 0.0046511 | 0.0 | 0.13 Other | | 0.3632 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 674 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 : 799639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799639 -529.4987 -529.4987 -97834.094 -62817.477 -1689.9817 -228994.82 -529.4987 0 799700 -529.49984 -529.49984 -63608.539 -69686.463 33231.834 -154370.99 -529.49984 0 799800 -529.51211 -529.51211 -62184.122 -21340.039 -17117.893 -148094.43 -529.51211 0 799900 -529.51363 -529.51363 -64649.331 -47131.881 7104.0875 -153920.2 -529.51363 0 799981 -529.51412 -529.51412 -68528.555 -30166.346 -13829.107 -161590.21 -529.51412 0 Loop time of 2.11609 on 1 procs for 342 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.498700165 -529.514124335 -529.514124335 Force two-norm initial, final = 194.04 134.428 Force max component initial, final = 180.493 127.372 Final line search alpha, max atom move = 3.83352e-08 4.88281e-06 Iterations, force evaluations = 342 5927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6161 | 1.6161 | 1.6161 | 0.0 | 76.37 Neigh | 0.20795 | 0.20795 | 0.20795 | 0.0 | 9.83 Comm | 0.079406 | 0.079406 | 0.079406 | 0.0 | 3.75 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.0026851 | 0.0026851 | 0.0026851 | 0.0 | 0.13 Other | | 0.2099 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 577 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 : 799981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799981 -529.61086 -529.61086 -26640.525 463.73987 -13903.418 -66481.896 -529.61086 0 800000 -529.61087 -529.61087 22684.551 15728.727 9636.4976 42688.427 -529.61087 0 800041 -529.61088 -529.61088 -11598.287 5586.5811 -7317.2529 -33064.189 -529.61088 0 Loop time of 0.41177 on 1 procs for 60 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.610861558 -529.610877326 -529.610877326 Force two-norm initial, final = 54.8822 28.6796 Force max component initial, final = 52.402 26.0618 Final line search alpha, max atom move = 9.36776e-08 2.44141e-06 Iterations, force evaluations = 60 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3212 | 0.3212 | 0.3212 | 0.0 | 78.01 Neigh | 0.031395 | 0.031395 | 0.031395 | 0.0 | 7.62 Comm | 0.015335 | 0.015335 | 0.015335 | 0.0 | 3.72 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.14 Other | | 0.04325 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 80 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800041 -529.69495 -529.69495 -12310.565 5056.6938 -7442.6562 -34545.734 -529.69495 0 800100 -529.69496 -529.69496 -22879.119 2975.1057 -13754.406 -57858.057 -529.69496 0 800116 -529.69496 -529.69496 -15781.045 -9043.3842 4403.8928 -42703.644 -529.69496 0 Loop time of 0.481707 on 1 procs for 75 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.694953539 -529.694964805 -529.694964805 Force two-norm initial, final = 29.7191 34.9829 Force max component initial, final = 27.2295 33.6598 Final line search alpha, max atom move = 7.25317e-08 2.44141e-06 Iterations, force evaluations = 75 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37496 | 0.37496 | 0.37496 | 0.0 | 77.84 Neigh | 0.04 | 0.04 | 0.04 | 0.0 | 8.30 Comm | 0.017833 | 0.017833 | 0.017833 | 0.0 | 3.70 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.13 Other | | 0.04826 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 112 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800116 -529.75775 -529.75775 -16342.089 -9566.335 4352.2498 -43812.183 -529.75775 0 800200 -529.75788 -529.75788 -16099.294 -8648.6665 3509.5649 -43158.78 -529.75788 0 800225 -529.75788 -529.75788 -14354.208 -11425.413 7785.5961 -39422.808 -529.75788 0 Loop time of 0.71161 on 1 procs for 109 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.757752887 -529.757879954 -529.757879954 Force two-norm initial, final = 35.9152 33.5123 Force max component initial, final = 34.5336 31.0747 Final line search alpha, max atom move = 7.85656e-08 2.4414e-06 Iterations, force evaluations = 109 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55509 | 0.55509 | 0.55509 | 0.0 | 78.00 Neigh | 0.056158 | 0.056158 | 0.056158 | 0.0 | 7.89 Comm | 0.026474 | 0.026474 | 0.026474 | 0.0 | 3.72 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.13 Other | | 0.07295 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 154 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 : 800225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800225 -529.7978 -529.7978 -14724.209 -11879.577 7837.1913 -40130.241 -529.7978 0 800251 -529.7978 -529.7978 -15257.04 121.15808 -5039.2247 -40853.052 -529.7978 0 Loop time of 0.159819 on 1 procs for 26 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.797801347 -529.797803381 -529.797803381 Force two-norm initial, final = 34.1415 33.3643 Force max component initial, final = 31.6321 32.2019 Final line search alpha, max atom move = 7.58156e-08 2.44141e-06 Iterations, force evaluations = 26 471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12215 | 0.12215 | 0.12215 | 0.0 | 76.43 Neigh | 0.01572 | 0.01572 | 0.01572 | 0.0 | 9.84 Comm | 0.0061178 | 0.0061178 | 0.0061178 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.13 Other | | 0.01562 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 46 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 : 800251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800251 -529.81492 -529.81492 -15436.516 -242.92419 -4891.609 -41175.016 -529.81492 0 800300 -529.81493 -529.81493 -9976.6544 6829.7782 -7856.6016 -28903.14 -529.81493 0 800400 -529.81503 -529.81503 757.42629 4553.1812 3029.5485 -5310.4509 -529.81503 0 800442 -529.81504 -529.81504 -16598.336 -5678.9602 -254.87482 -43861.174 -529.81504 0 Loop time of 1.24189 on 1 procs for 191 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 = -529.814923543 -529.815036685 -529.815036685 Force two-norm initial, final = 33.6 35.3672 Force max component initial, final = 32.4557 34.5739 Final line search alpha, max atom move = 7.06142e-08 2.44141e-06 Iterations, force evaluations = 191 3462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9641 | 0.9641 | 0.9641 | 0.0 | 77.63 Neigh | 0.10178 | 0.10178 | 0.10178 | 0.0 | 8.20 Comm | 0.04654 | 0.04654 | 0.04654 | 0.0 | 3.75 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.001564 | 0.001564 | 0.001564 | 0.0 | 0.13 Other | | 0.1279 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 280 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 : 800442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800442 -529.81181 -529.81181 -16594.439 -5922.8542 -29.768623 -43830.693 -529.81181 0 800500 -529.81182 -529.81182 -1472.0618 4349.8482 1427.7584 -10193.792 -529.81182 0 800600 -529.81183 -529.81183 -36099.082 -13330.507 -7979.8155 -86986.924 -529.81183 0 800700 -529.81192 -529.81192 -14855.65 -7446.6046 2869.9645 -39990.31 -529.81192 0 800800 -529.81196 -529.81196 -17510.412 -4643.1849 -2191.9181 -45696.133 -529.81196 0 800900 -529.81215 -529.81215 -16234.936 -4252.9393 -1713.2145 -42738.654 -529.81215 0 800990 -529.81299 -529.81299 6700.3004 6085.1111 5295.6616 8720.1285 -529.81299 0 Loop time of 4.14412 on 1 procs for 548 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.811807394 -529.812990733 -529.812990807 Force two-norm initial, final = 35.3675 10.5331 Force max component initial, final = 34.5497 6.87559 Final line search alpha, max atom move = 3.43299e-07 2.36038e-06 Iterations, force evaluations = 548 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1558 | 3.1558 | 3.1558 | 0.0 | 76.15 Neigh | 0.37342 | 0.37342 | 0.37342 | 0.0 | 9.01 Comm | 0.15454 | 0.15454 | 0.15454 | 0.0 | 3.73 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.00 Modify | 0.0048032 | 0.0048032 | 0.0048032 | 0.0 | 0.12 Other | | 0.4554 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 876 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 : 800990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800990 -529.79436 -529.79436 6888.3738 6019.513 5579.7315 9065.877 -529.79436 0 801000 -529.79436 -529.79436 1532.0676 3648.1411 3752.4563 -2804.3948 -529.79436 0 801100 -529.79439 -529.79439 -16908.474 -4797.6527 -2283.8075 -43643.963 -529.79439 0 801200 -529.79441 -529.79441 -16283.423 -4500.3668 -2109.0339 -42240.867 -529.79441 0 801300 -529.79442 -529.79442 23543.637 13738.065 10877.464 46015.38 -529.79442 0 801400 -529.79446 -529.79446 -95833.223 -40956.33 -28091.784 -218451.55 -529.79446 0 801500 -529.7945 -529.7945 -17076.655 -4895.7144 -2409.3302 -43924.921 -529.7945 0 801538 -529.79451 -529.79451 -11995.652 -2573.8115 -756.98516 -32656.16 -529.79451 0 Loop time of 4.74722 on 1 procs for 548 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.794359574 -529.794514499 -529.794514499 Force two-norm initial, final = 10.7673 32.5771 Force max component initial, final = 7.14781 25.7481 Final line search alpha, max atom move = 9.48144e-08 2.44129e-06 Iterations, force evaluations = 548 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7318 | 3.7318 | 3.7318 | 0.0 | 78.61 Neigh | 0.36793 | 0.36793 | 0.36793 | 0.0 | 7.75 Comm | 0.19299 | 0.19299 | 0.19299 | 0.0 | 4.07 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.00 Modify | 0.004643 | 0.004643 | 0.004643 | 0.0 | 0.10 Other | | 0.4497 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 893 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 : 801538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801538 -529.76769 -529.76769 -11618.841 -2389.384 -430.83684 -32036.303 -529.76769 0 801600 -529.7677 -529.7677 10660.962 7905.034 6740.4854 17337.366 -529.7677 0 801700 -529.76773 -529.76773 -17012.144 -4770.6361 -2311.4028 -43954.395 -529.76773 0 801800 -529.76776 -529.76776 -16858.113 -4703.0459 -2282.5202 -43588.774 -529.76776 0 801827 -529.76777 -529.76777 -12122.333 -2597.9586 -682.31887 -33086.721 -529.76777 0 Loop time of 2.80185 on 1 procs for 289 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.767686305 -529.767768083 -529.767768083 Force two-norm initial, final = 32.1725 32.7347 Force max component initial, final = 25.2592 26.0879 Final line search alpha, max atom move = 9.35838e-08 2.44141e-06 Iterations, force evaluations = 289 5428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2248 | 2.2248 | 2.2248 | 0.0 | 79.41 Neigh | 0.24011 | 0.24011 | 0.24011 | 0.0 | 8.57 Comm | 0.092528 | 0.092528 | 0.092528 | 0.0 | 3.30 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.0026109 | 0.0026109 | 0.0026109 | 0.0 | 0.09 Other | | 0.2417 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 448 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 : 801827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801827 -529.74111 -529.74111 -11588.082 -2165.1212 -338.49716 -32260.627 -529.74111 0 801836 -529.74112 -529.74112 -16695.148 -4503.2585 -2002.8719 -43579.315 -529.74112 0 Loop time of 0.065973 on 1 procs for 9 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.741112163 -529.741115492 -529.741115492 Force two-norm initial, final = 32.1863 35.3536 Force max component initial, final = 25.4365 34.3609 Final line search alpha, max atom move = 7.10519e-08 2.4414e-06 Iterations, force evaluations = 9 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050478 | 0.050478 | 0.050478 | 0.0 | 76.51 Neigh | 0.006171 | 0.006171 | 0.006171 | 0.0 | 9.35 Comm | 0.0024157 | 0.0024157 | 0.0024157 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.13 Other | | 0.006824 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 16 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 : 801836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801836 -529.72052 -529.72052 -16164.754 -4106.9374 -1692.0629 -42695.262 -529.72052 0 801900 -529.72054 -529.72054 -7176.4525 37.586745 1195.0727 -22762.017 -529.72054 0 802000 -529.72057 -529.72057 -15923.741 -4000.8068 -1642.7362 -42127.681 -529.72057 0 802013 -529.72057 -529.72057 -16680.843 -4348.8663 -1888.864 -43804.799 -529.72057 0 Loop time of 1.46548 on 1 procs for 177 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.720519454 -529.720567583 -529.720567583 Force two-norm initial, final = 34.6287 35.3202 Force max component initial, final = 33.6638 34.5391 Final line search alpha, max atom move = 7.06852e-08 2.4414e-06 Iterations, force evaluations = 177 3286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1504 | 1.1504 | 1.1504 | 0.0 | 78.50 Neigh | 0.12203 | 0.12203 | 0.12203 | 0.0 | 8.33 Comm | 0.062625 | 0.062625 | 0.062625 | 0.0 | 4.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.0015695 | 0.0015695 | 0.0015695 | 0.0 | 0.11 Other | | 0.1289 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 268 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802013 -529.70473 -529.70473 -16337.384 -4345.0242 -1656.8179 -43010.311 -529.70473 0 802100 -529.70481 -529.70481 586.48298 2869.5761 4294.5458 -5404.6729 -529.70481 0 802200 -529.70487 -529.70487 -13231.998 466.71126 -4117.4618 -36045.243 -529.70487 0 802281 -529.70493 -529.70493 -16692.43 -3994.1777 -2467.7616 -43615.35 -529.70493 0 Loop time of 2.97105 on 1 procs for 268 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.704727759 -529.704932473 -529.704932473 Force two-norm initial, final = 34.6954 35.3092 Force max component initial, final = 33.9126 34.3914 Final line search alpha, max atom move = 7.09888e-08 2.44141e-06 Iterations, force evaluations = 268 4850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3408 | 2.3408 | 2.3408 | 0.0 | 78.79 Neigh | 0.24659 | 0.24659 | 0.24659 | 0.0 | 8.30 Comm | 0.11376 | 0.11376 | 0.11376 | 0.0 | 3.83 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.0025749 | 0.0025749 | 0.0025749 | 0.0 | 0.09 Other | | 0.2672 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 383 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 : 802281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802281 -529.72175 -529.72175 -16774.299 -3996.6631 -2487.3471 -43838.886 -529.72175 0 802286 -529.72175 -529.72175 -16640.726 -3935.5778 -2443.6628 -43542.937 -529.72175 0 Loop time of 0.0464249 on 1 procs for 5 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.721745585 -529.721745589 -529.721745589 Force two-norm initial, final = 35.4834 35.2419 Force max component initial, final = 34.5673 34.334 Final line search alpha, max atom move = 7.11075e-08 2.4414e-06 Iterations, force evaluations = 5 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034904 | 0.034904 | 0.034904 | 0.0 | 75.18 Neigh | 0.0047448 | 0.0047448 | 0.0047448 | 0.0 | 10.22 Comm | 0.0017612 | 0.0017612 | 0.0017612 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.12 Other | | 0.004961 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 802286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802286 -526.02164 -526.02164 -30091643 -66551597 -5544777.8 -18178553 -526.02164 0 802300 -531.697 -531.697 -1668234.4 -3486140.7 3506278.6 -5024841 -531.697 0 802400 -532.67255 -532.67255 -162028.43 38545.964 -71556.575 -453074.67 -532.67255 0 802500 -532.67391 -532.67391 -35888.932 -18853.135 -11197.393 -77616.269 -532.67391 0 802600 -532.67394 -532.67394 -9612.5534 -2603.5997 -3216.129 -23017.931 -532.67394 0 802700 -532.67397 -532.67397 971.12542 11954.061 -1219.4602 -7821.2243 -532.67397 0 802800 -532.67399 -532.67399 3055.3311 4009.3633 954.90137 4201.7288 -532.67399 0 802827 -532.67399 -532.67399 -4033.7522 -393.0779 -1309.7362 -10398.443 -532.67399 0 Loop time of 6.60419 on 1 procs for 541 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.021640686 -532.673988597 -532.673988607 Force two-norm initial, final = 55201.8 8.52022 Force max component initial, final = 52476.5 8.19793 Final line search alpha, max atom move = 1.22429e-07 1.00366e-06 Iterations, force evaluations = 541 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1146 | 5.1146 | 5.1146 | 0.0 | 77.44 Neigh | 0.47126 | 0.47126 | 0.47126 | 0.0 | 7.14 Comm | 0.28254 | 0.28254 | 0.28254 | 0.0 | 4.28 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.025511 | 0.025511 | 0.025511 | 0.0 | 0.39 Other | | 0.7101 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 660 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 : 802827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802827 -529.69903 -529.69903 -170.44553 6823.7061 -58.100255 -7276.9424 -529.69903 0 802900 -529.69911 -529.69911 -11697.501 -3372.229 1001.4547 -32721.728 -529.69911 0 803000 -529.69936 -529.69936 -76161.201 -37992.946 -14825.726 -175664.93 -529.69936 0 803100 -529.69961 -529.69961 -16293.55 -1642.2233 -4781.1943 -42457.232 -529.69961 0 803200 -529.69963 -529.69963 2677.1379 6964.3254 1480.7166 -413.62816 -529.69963 0 803300 -529.69973 -529.69973 4911.4242 -8593.8604 19305.587 4022.5463 -529.69973 0 803381 -529.69976 -529.69976 3706.1007 4849.3323 4382.6403 1886.3295 -529.69976 0 Loop time of 5.86549 on 1 procs for 554 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.699032278 -529.699764382 -529.699764413 Force two-norm initial, final = 8.01724 6.4594 Force max component initial, final = 5.73714 3.82344 Final line search alpha, max atom move = 2.70426e-07 1.03396e-06 Iterations, force evaluations = 554 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6192 | 4.6192 | 4.6192 | 0.0 | 78.75 Neigh | 0.47321 | 0.47321 | 0.47321 | 0.0 | 8.07 Comm | 0.2177 | 0.2177 | 0.2177 | 0.0 | 3.71 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.00 Modify | 0.016901 | 0.016901 | 0.016901 | 0.0 | 0.29 Other | | 0.5384 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 658 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 : 803381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803381 -529.69666 -529.69666 3983.7727 4922.0436 4449.3351 2579.9394 -529.69666 0 803400 -529.69667 -529.69667 -20689.855 -6514.7863 -3459.6613 -52095.118 -529.69667 0 803500 -529.69673 -529.69673 -1737.4717 2253.4766 2582.153 -10048.045 -529.69673 0 803600 -529.69674 -529.69674 -17202.744 -4908.6291 -2400.3736 -44299.23 -529.69674 0 803700 -529.69675 -529.69675 -2470.9981 1833.7224 2402.5858 -11649.303 -529.69675 0 803800 -529.69677 -529.69677 -17159.264 -4902.7269 -2402.478 -44172.587 -529.69677 0 803900 -529.69687 -529.69687 -709.80622 2604.0452 2909.6207 -7643.0846 -529.69687 0 803924 -529.69687 -529.69687 3177.539 4140.4582 4422.175 969.98381 -529.69687 0 Loop time of 4.45836 on 1 procs for 543 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.696661702 -529.696874079 -529.696874138 Force two-norm initial, final = 6.6599 8.94255 Force max component initial, final = 3.88115 3.9714 Final line search alpha, max atom move = 1.70575e-07 6.77421e-07 Iterations, force evaluations = 543 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3654 | 3.3654 | 3.3654 | 0.0 | 75.48 Neigh | 0.37578 | 0.37578 | 0.37578 | 0.0 | 8.43 Comm | 0.1979 | 0.1979 | 0.1979 | 0.0 | 4.44 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.00 Modify | 0.0047069 | 0.0047069 | 0.0047069 | 0.0 | 0.11 Other | | 0.5145 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 822 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 : 803924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803924 -529.70047 -529.70047 3431.2794 4307.1254 4426.6365 1560.0762 -529.70047 0 803976 -529.70052 -529.70052 -9698.2573 -503.90591 -1169.3672 -27421.499 -529.70052 0 Loop time of 0.486859 on 1 procs for 52 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.700470291 -529.70052257 -529.70052257 Force two-norm initial, final = 9.04217 31.9762 Force max component initial, final = 3.9714 21.6239 Final line search alpha, max atom move = 1.12903e-07 2.44141e-06 Iterations, force evaluations = 52 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34165 | 0.34165 | 0.34165 | 0.0 | 70.17 Neigh | 0.047672 | 0.047672 | 0.047672 | 0.0 | 9.79 Comm | 0.044859 | 0.044859 | 0.044859 | 0.0 | 9.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.09 Other | | 0.05224 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 80 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 : 803976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803976 -529.70985 -529.70985 -9501.8604 -260.36021 -1231.6655 -27013.556 -529.70985 0 803986 -529.70986 -529.70986 -17148.302 -5099.9808 -2334.305 -44010.62 -529.70986 0 Loop time of 0.143273 on 1 procs for 10 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.709854064 -529.709858596 -529.709858596 Force two-norm initial, final = 31.7597 35.8947 Force max component initial, final = 21.3022 34.7056 Final line search alpha, max atom move = 7.03461e-08 2.44141e-06 Iterations, force evaluations = 10 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09817 | 0.09817 | 0.09817 | 0.0 | 68.52 Neigh | 0.035495 | 0.035495 | 0.035495 | 0.0 | 24.77 Comm | 0.0025759 | 0.0025759 | 0.0025759 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.07 Other | | 0.006938 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 16 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 : 803986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803986 -529.72272 -529.72272 -17112.103 -4947.9639 -2478.7899 -43909.556 -529.72272 0 804000 -529.72272 -529.72272 -17329.837 -5052.745 -2545.3094 -44391.456 -529.72272 0 804100 -529.72293 -529.72293 10075.675 7580.6564 6136.7006 16509.669 -529.72293 0 804196 -529.72295 -529.72295 -16932.803 -4975.5596 -2519.4408 -43303.408 -529.72295 0 Loop time of 2.45992 on 1 procs for 210 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.722719601 -529.722945533 -529.722945533 Force two-norm initial, final = 35.8123 35.7018 Force max component initial, final = 34.6259 34.1502 Final line search alpha, max atom move = 7.14903e-08 2.44141e-06 Iterations, force evaluations = 210 3688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8758 | 1.8758 | 1.8758 | 0.0 | 76.26 Neigh | 0.23994 | 0.23994 | 0.23994 | 0.0 | 9.75 Comm | 0.06156 | 0.06156 | 0.06156 | 0.0 | 2.50 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.0017376 | 0.0017376 | 0.0017376 | 0.0 | 0.07 Other | | 0.2808 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3471 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 330 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 : 804196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804196 -529.7411 -529.7411 -17245.756 -5317.1911 -2778.6766 -43641.4 -529.7411 0 804200 -529.7411 -529.7411 -17165.525 -5280.4399 -2752.4888 -43463.647 -529.7411 0 804300 -529.74113 -529.74113 3789.2607 4326.8215 4055.5634 2985.3972 -529.74113 0 804400 -529.74121 -529.74121 4844.0099 5106.5686 4003.407 5422.0542 -529.74121 0 804470 -529.74122 -529.74122 -17762.295 -5587.8336 -3031.3118 -44667.741 -529.74122 0 Loop time of 2.69248 on 1 procs for 274 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.741101894 -529.741222781 -529.741222781 Force two-norm initial, final = 36.0029 36.208 Force max component initial, final = 34.4163 35.227 Final line search alpha, max atom move = 6.93049e-08 2.44141e-06 Iterations, force evaluations = 274 5152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1544 | 2.1544 | 2.1544 | 0.0 | 80.02 Neigh | 0.22819 | 0.22819 | 0.22819 | 0.0 | 8.47 Comm | 0.096549 | 0.096549 | 0.096549 | 0.0 | 3.59 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.0021982 | 0.0021982 | 0.0021982 | 0.0 | 0.08 Other | | 0.2111 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 388 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 : 804470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804470 -529.76606 -529.76606 -18193.176 -6029.5974 -3347.4415 -45202.488 -529.76606 0 804500 -529.76607 -529.76607 -17187.849 -4960.2734 -3658.3581 -42944.917 -529.76607 0 804600 -529.76608 -529.76608 447.63837 2546.1354 2678.5521 -3881.7725 -529.76608 0 804700 -529.7661 -529.7661 2592.0101 3521.4322 3371.5346 883.06349 -529.7661 0 804800 -529.76613 -529.76613 -15877.59 -4960.8117 -2673.5178 -39998.44 -529.76613 0 804900 -529.76622 -529.76622 -1873.971 1422.8709 1841.7665 -8886.5503 -529.76622 0 805000 -529.76847 -529.76847 -3092.396 -706.99812 -212.56524 -8357.6247 -529.76847 0 805015 -529.76847 -529.76847 691.98186 1037.6647 1015.2383 23.042648 -529.76847 0 Loop time of 6.69944 on 1 procs for 545 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.766063428 -529.768465589 -529.768465592 Force two-norm initial, final = 36.6841 2.0463 Force max component initial, final = 35.6485 0.818623 Final line search alpha, max atom move = 2.93675e-07 2.40409e-07 Iterations, force evaluations = 545 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2316 | 5.2316 | 5.2316 | 0.0 | 78.09 Neigh | 0.63323 | 0.63323 | 0.63323 | 0.0 | 9.45 Comm | 0.1835 | 0.1835 | 0.1835 | 0.0 | 2.74 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.00 Modify | 0.0052066 | 0.0052066 | 0.0052066 | 0.0 | 0.08 Other | | 0.6458 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 802 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 : 805015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805015 -530.25593 -530.25593 -9243918.6 -4733912.5 -1972817.7 -21025026 -530.25593 0 805100 -530.83167 -530.83167 -58543.702 -268073.51 272664.05 -180221.65 -530.83167 0 805200 -530.83959 -530.83959 -1080.2156 -4.9661882 180.85639 -3416.5369 -530.83959 0 805300 -530.83961 -530.83961 -23969.433 -5151.3278 -12494.938 -54262.034 -530.83961 0 805392 -530.83962 -530.83962 -5871.447 -2487.8439 -1048.5649 -14077.932 -530.83962 0 Loop time of 3.88194 on 1 procs for 377 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.255934001 -530.839620919 -530.839620919 Force two-norm initial, final = 17969.4 11.5623 Force max component initial, final = 16595.9 11.1125 Final line search alpha, max atom move = 1.0985e-07 1.2207e-06 Iterations, force evaluations = 377 6580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.956 | 2.956 | 2.956 | 0.0 | 76.15 Neigh | 0.46294 | 0.46294 | 0.46294 | 0.0 | 11.93 Comm | 0.11501 | 0.11501 | 0.11501 | 0.0 | 2.96 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.0034804 | 0.0034804 | 0.0034804 | 0.0 | 0.09 Other | | 0.3445 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 630 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 : 805392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805392 -529.91934 -529.91934 -12185530 -6800946.2 -2248420.3 -27507222 -529.91934 0 805400 -530.71166 -530.71166 -9607519.9 -4292026.6 -3138626 -21391907 -530.71166 0 805500 -530.85585 -530.85585 -77820.803 -81182.993 28197.836 -180477.25 -530.85585 0 805600 -530.86207 -530.86207 -60715.359 -28272.347 -13951.268 -139922.46 -530.86207 0 805700 -530.8696 -530.8696 -33585.24 -98130.613 79752.719 -82377.825 -530.8696 0 805800 -530.8721 -530.8721 -555.9899 -12586.582 15508.501 -4589.8883 -530.8721 0 805900 -531.73654 -531.73654 -39309.726 -72135.969 41413.473 -87206.681 -531.73654 0 806000 -531.73699 -531.73699 -3657.9355 -1678.1182 -991.98945 -8303.699 -531.73699 0 806001 -531.73699 -531.73699 -3630.8273 -1665.3486 -983.60014 -8243.5333 -531.73699 0 Loop time of 6.09113 on 1 procs for 609 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.919344208 -531.736985086 -531.736985087 Force two-norm initial, final = 23561.1 8.62699 Force max component initial, final = 21712.5 6.50857 Final line search alpha, max atom move = 1.86194e-07 1.21186e-06 Iterations, force evaluations = 609 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6439 | 4.6439 | 4.6439 | 0.0 | 76.24 Neigh | 0.62441 | 0.62441 | 0.62441 | 0.0 | 10.25 Comm | 0.21019 | 0.21019 | 0.21019 | 0.0 | 3.45 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.0048809 | 0.0048809 | 0.0048809 | 0.0 | 0.08 Other | | 0.6076 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 919 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 : 806001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806001 -528.82068 -528.82068 22175815 12707779 4085896.2 49733769 -528.82068 0 806100 -531.56851 -531.56851 -2154.1452 -572.60485 -967.79768 -4922.033 -531.56851 0 806200 -531.56851 -531.56851 -3704.3818 -1574.7476 -1142.0398 -8396.3581 -531.56851 0 806300 -531.56852 -531.56852 -2966.7189 -3266.3905 1230.2102 -6863.9764 -531.56852 0 806400 -531.56852 -531.56852 -2802.3152 446.26053 -2536.9337 -6316.2725 -531.56852 0 806500 -531.56852 -531.56852 12048.372 3149.5031 6597.8738 26397.738 -531.56852 0 806558 -531.56852 -531.56852 -143.93893 926.71093 -899.17097 -459.35674 -531.56852 0 Loop time of 5.58995 on 1 procs for 557 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.820680307 -531.56852423 -531.568524231 Force two-norm initial, final = 41788.7 2.12932 Force max component initial, final = 39250 0.731394 Final line search alpha, max atom move = 1.12354e-06 8.21751e-07 Iterations, force evaluations = 557 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2554 | 4.2554 | 4.2554 | 0.0 | 76.13 Neigh | 0.64704 | 0.64704 | 0.64704 | 0.0 | 11.58 Comm | 0.17065 | 0.17065 | 0.17065 | 0.0 | 3.05 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.024566 | 0.024566 | 0.024566 | 0.0 | 0.44 Other | | 0.4922 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 897 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 : 806558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806558 -526.18157 -526.18157 6360979 3352559.7 1359023 14371354 -526.18157 0 806600 -527.65541 -527.65541 -532635.76 230838.88 -670950.6 -1157795.6 -527.65541 0 806700 -527.6682 -527.6682 -38639.579 -35740.439 10401.395 -90579.694 -527.6682 0 806800 -527.66856 -527.66856 -2676.1004 1712.9408 -3482.7997 -6258.4424 -527.66856 0 806900 -527.66856 -527.66856 -3907.8596 -563.22367 -1985.7548 -9174.6004 -527.66856 0 806972 -527.66856 -527.66856 -3967.5344 -747.66715 -1850.6435 -9304.2925 -527.66856 0 Loop time of 4.17423 on 1 procs for 414 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.181565081 -527.668560854 -527.668560854 Force two-norm initial, final = 12216.9 7.91089 Force max component initial, final = 11342.4 7.34323 Final line search alpha, max atom move = 1.66235e-07 1.2207e-06 Iterations, force evaluations = 414 7451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2993 | 3.2993 | 3.2993 | 0.0 | 79.04 Neigh | 0.376 | 0.376 | 0.376 | 0.0 | 9.01 Comm | 0.15082 | 0.15082 | 0.15082 | 0.0 | 3.61 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.003252 | 0.003252 | 0.003252 | 0.0 | 0.08 Other | | 0.3448 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 661 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 : 806972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806972 -529.75752 -529.75752 -3381.0377 -266.70094 -1855.1617 -8021.2506 -529.75752 0 807000 -529.75752 -529.75752 -4946.0458 -2826.4257 -455.41642 -11556.295 -529.75752 0 807100 -529.75752 -529.75752 -4336.9663 -212.08213 -2679.9944 -10118.822 -529.75752 0 807200 -529.75753 -529.75753 -410.3844 -3377.7684 3753.5824 -1606.9671 -529.75753 0 807300 -529.75753 -529.75753 219.35995 502.12666 232.41695 -76.46377 -529.75753 0 807400 -529.75755 -529.75755 1154.819 627.14813 838.50538 1998.8035 -529.75755 0 807494 -529.75755 -529.75755 -4591.4115 -3886.2838 902.96052 -10790.911 -529.75755 0 Loop time of 6.16098 on 1 procs for 522 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.757520764 -529.757553981 -529.757553981 Force two-norm initial, final = 6.95046 9.39644 Force max component initial, final = 6.33086 8.51691 Final line search alpha, max atom move = 1.43271e-07 1.22023e-06 Iterations, force evaluations = 522 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8648 | 4.8648 | 4.8648 | 0.0 | 78.96 Neigh | 0.55259 | 0.55259 | 0.55259 | 0.0 | 8.97 Comm | 0.20763 | 0.20763 | 0.20763 | 0.0 | 3.37 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.0046933 | 0.0046933 | 0.0046933 | 0.0 | 0.08 Other | | 0.5311 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 779 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 : 807494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807494 -529.69238 -529.69238 -5856.9819 -4249.9866 576.48024 -13897.439 -529.69238 0 807500 -529.69238 -529.69238 -4153.9749 -3453.582 1117.278 -10125.621 -529.69238 0 807600 -529.69239 -529.69239 -3736.9935 548.17987 -2714.0558 -9045.1045 -529.69239 0 807700 -529.69256 -529.69256 4511.4157 3159.4512 962.79697 9411.9989 -529.69256 0 807800 -529.69258 -529.69258 12367.657 5815.8813 4486.7161 26800.373 -529.69258 0 807900 -529.69258 -529.69258 -7406.2156 -11701.445 6632.8893 -17150.092 -529.69258 0 808000 -529.69259 -529.69259 -4960.5388 -2619.4481 -672.22246 -11589.946 -529.69259 0 808026 -529.69259 -529.69259 5375.7056 4906.9275 -183.04906 11403.238 -529.69259 0 Loop time of 6.57706 on 1 procs for 532 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.692380841 -529.692586716 -529.692586759 Force two-norm initial, final = 11.7022 10.082 Force max component initial, final = 10.9688 9.00095 Final line search alpha, max atom move = 5.24642e-07 4.72228e-06 Iterations, force evaluations = 532 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3285 | 5.3285 | 5.3285 | 0.0 | 81.02 Neigh | 0.4454 | 0.4454 | 0.4454 | 0.0 | 6.77 Comm | 0.23027 | 0.23027 | 0.23027 | 0.0 | 3.50 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.004555 | 0.004555 | 0.004555 | 0.0 | 0.07 Other | | 0.5682 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 748 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 : 808026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808026 -529.60557 -529.60557 5916.0557 5375.874 -57.524963 12429.818 -529.60557 0 808100 -529.60557 -529.60557 -4639.1945 -614.42412 -2319.3697 -10983.79 -529.60557 0 808153 -529.60576 -529.60576 -64232.48 -108535.33 59988.1 -144150.21 -529.60576 0 Loop time of 1.60968 on 1 procs for 127 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.605567121 -529.605755452 -529.605755452 Force two-norm initial, final = 10.9214 152.96 Force max component initial, final = 9.81109 113.801 Final line search alpha, max atom move = 4.29066e-08 4.88281e-06 Iterations, force evaluations = 127 2373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2512 | 1.2512 | 1.2512 | 0.0 | 77.73 Neigh | 0.17122 | 0.17122 | 0.17122 | 0.0 | 10.64 Comm | 0.054109 | 0.054109 | 0.054109 | 0.0 | 3.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.07 Other | | 0.1319 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 212 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 : 808153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808153 -529.49954 -529.49954 -63749.849 -108227.62 60109.073 -143131 -529.49954 0 808200 -529.49964 -529.49964 3583.4974 2695.4843 384.18018 7670.8278 -529.49964 0 808300 -529.49964 -529.49964 -5187.0867 -2107.2146 -1726.4054 -11727.64 -529.49964 0 808358 -529.49964 -529.49964 -1047.8047 -203.45215 -377.99961 -2561.9623 -529.49964 0 Loop time of 1.67209 on 1 procs for 205 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.499544659 -529.499640175 -529.499640175 Force two-norm initial, final = 152.257 2.22661 Force max component initial, final = 112.993 2.0225 Final line search alpha, max atom move = 3.01709e-07 6.10207e-07 Iterations, force evaluations = 205 4054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3272 | 1.3272 | 1.3272 | 0.0 | 79.37 Neigh | 0.12704 | 0.12704 | 0.12704 | 0.0 | 7.60 Comm | 0.050753 | 0.050753 | 0.050753 | 0.0 | 3.04 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.0018492 | 0.0018492 | 0.0018492 | 0.0 | 0.11 Other | | 0.1652 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 280 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 : 808358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808358 -529.37512 -529.37512 -741.4697 -237.23674 -351.32992 -1635.8424 -529.37512 0 808400 -529.37512 -529.37512 -900.42226 -1078.62 402.60894 -2025.2558 -529.37512 0 808500 -529.37512 -529.37512 -2603.6883 -1721.9665 -302.57274 -5786.5257 -529.37512 0 808514 -529.37512 -529.37512 -1327.2706 -805.82579 -228.14492 -2947.841 -529.37512 0 Loop time of 2.08226 on 1 procs for 156 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.375118405 -529.37511992 -529.37511992 Force two-norm initial, final = 1.50125 2.52917 Force max component initial, final = 1.29139 2.32713 Final line search alpha, max atom move = 2.62276e-07 6.10351e-07 Iterations, force evaluations = 156 3135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6027 | 1.6027 | 1.6027 | 0.0 | 76.97 Neigh | 0.25992 | 0.25992 | 0.25992 | 0.0 | 12.48 Comm | 0.069114 | 0.069114 | 0.069114 | 0.0 | 3.32 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.0014319 | 0.0014319 | 0.0014319 | 0.0 | 0.07 Other | | 0.149 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 278 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 : 808514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808514 -519.52561 -519.52561 20626159 32505016 16985962 12387499 -519.52561 0 808600 -530.98216 -530.98216 -51364.166 11333.745 -53481.966 -111944.28 -530.98216 0 808700 -530.98227 -530.98227 -4520.3968 -3850.7468 -1833.8486 -7876.595 -530.98227 0 808800 -530.98227 -530.98227 68.140631 -511.07369 -150.57594 866.07152 -530.98227 0 808900 -530.98227 -530.98227 -413.39056 371.81413 -105.3483 -1506.6375 -530.98227 0 809000 -530.98227 -530.98227 3095.4788 1488.6299 997.02051 6800.786 -530.98227 0 809049 -530.98231 -530.98231 691.52989 994.52737 285.61849 794.44381 -530.98231 0 Loop time of 6.00654 on 1 procs for 535 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -519.525613383 -530.982314697 -530.982314699 Force two-norm initial, final = 30900.2 1.28851 Force max component initial, final = 25660.6 0.785279 Final line search alpha, max atom move = 5.22134e-07 4.10021e-07 Iterations, force evaluations = 535 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7412 | 4.7412 | 4.7412 | 0.0 | 78.93 Neigh | 0.43797 | 0.43797 | 0.43797 | 0.0 | 7.29 Comm | 0.19659 | 0.19659 | 0.19659 | 0.0 | 3.27 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.0044291 | 0.0044291 | 0.0044291 | 0.0 | 0.07 Other | | 0.6263 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 787 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 : 809049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809049 -529.07701 -529.07701 -864.70236 -2373.0716 -1101.1535 880.118 -529.07701 0 809100 -529.07701 -529.07701 -4979.3589 -3868.9773 -2828.509 -8240.5904 -529.07701 0 809200 -529.07737 -529.07737 -48192.72 14086.329 -55495.652 -103168.84 -529.07737 0 809300 -529.0774 -529.0774 247.02848 -395.19295 -1410.7677 2547.0461 -529.0774 0 809400 -529.07741 -529.07741 2366.0523 -4617.2071 4694.3076 7021.0564 -529.07741 0 809500 -529.07742 -529.07742 -6234.0732 -3794.7827 -3044.6131 -11862.824 -529.07742 0 809577 -529.07742 -529.07742 -6839.5787 -4068.9516 -3240.493 -13209.292 -529.07742 0 Loop time of 5.15804 on 1 procs for 528 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.077007113 -529.077422819 -529.077422917 Force two-norm initial, final = 2.30109 11.7214 Force max component initial, final = 1.87435 10.4303 Final line search alpha, max atom move = 1.29768e-06 1.35352e-05 Iterations, force evaluations = 528 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1226 | 4.1226 | 4.1226 | 0.0 | 79.93 Neigh | 0.28488 | 0.28488 | 0.28488 | 0.0 | 5.52 Comm | 0.22486 | 0.22486 | 0.22486 | 0.0 | 4.36 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.0047185 | 0.0047185 | 0.0047185 | 0.0 | 0.09 Other | | 0.5209 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 580 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809577 -528.91543 -528.91543 -6516.6659 -4407.7283 -3108.0986 -12034.171 -528.91543 0 809600 -528.91544 -528.91544 892.56355 -750.68126 -938.29475 4366.6667 -528.91544 0 809700 -528.91545 -528.91545 -4052.839 -3004.4105 -2554.6429 -6599.4638 -528.91545 0 809800 -528.91545 -528.91545 -2028.1491 -2069.1424 -1890.7347 -2124.5703 -528.91545 0 809900 -528.91546 -528.91546 -1824.8405 -1969.6497 -1818.0186 -1686.8532 -528.91546 0 810000 -528.91547 -528.91547 -12115.681 -6684.2111 -5175.6358 -24487.197 -528.91547 0 810080 -528.91547 -528.91547 -15573.775 -8265.9057 -6300.2786 -32155.14 -528.91547 0 Loop time of 6.76041 on 1 procs for 503 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.91543439 -528.915474409 -528.915474746 Force two-norm initial, final = 10.9911 27.2697 Force max component initial, final = 9.50294 25.3912 Final line search alpha, max atom move = 2.47812e-07 6.29225e-06 Iterations, force evaluations = 503 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3103 | 5.3103 | 5.3103 | 0.0 | 78.55 Neigh | 0.51453 | 0.51453 | 0.51453 | 0.0 | 7.61 Comm | 0.20398 | 0.20398 | 0.20398 | 0.0 | 3.02 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.00 Modify | 0.033677 | 0.033677 | 0.033677 | 0.0 | 0.50 Other | | 0.6978 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 627 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 : 810080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810080 -528.75436 -528.75436 -15194.936 -8570.159 -6113.4066 -30901.241 -528.75436 0 810100 -528.75436 -528.75436 -6303.3189 -4143.8599 -3550.2231 -11215.874 -528.75436 0 810200 -528.75437 -528.75437 -16308.147 -8764.754 -6786.0384 -33373.647 -528.75437 0 810300 -528.75437 -528.75437 -16599.541 -8913.3612 -6860.4467 -34024.814 -528.75437 0 810400 -528.75438 -528.75438 3530.3242 313.96636 -258.73934 10535.746 -528.75438 0 810500 -528.75439 -528.75439 -98.604784 -1348.478 -1434.6611 2487.3247 -528.75439 0 810581 -528.7544 -528.7544 -11079.307 -6379.6008 -5020.3577 -21837.961 -528.7544 0 Loop time of 5.14658 on 1 procs for 501 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.754362523 -528.754399315 -528.754399563 Force two-norm initial, final = 26.4025 19.1746 Force max component initial, final = 24.4011 17.2441 Final line search alpha, max atom move = 8.7106e-07 1.50206e-05 Iterations, force evaluations = 501 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.144 | 4.144 | 4.144 | 0.0 | 80.52 Neigh | 0.34306 | 0.34306 | 0.34306 | 0.0 | 6.67 Comm | 0.19658 | 0.19658 | 0.19658 | 0.0 | 3.82 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.0046773 | 0.0046773 | 0.0046773 | 0.0 | 0.09 Other | | 0.4582 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 606 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 : 810581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810581 -528.60215 -528.60215 -10659.408 -6598.1584 -4808.3392 -20571.727 -528.60215 0 810600 -528.60216 -528.60216 -6284.6217 -4335.2812 -3623.9724 -10894.611 -528.60216 0 810700 -528.60217 -528.60217 -6343.7987 -4366.1141 -3635.6963 -11029.586 -528.60217 0 810800 -528.60218 -528.60218 -10408.572 -6220.1037 -4956.732 -20048.881 -528.60218 0 810900 -528.6022 -528.6022 -1256.3437 -2012.1168 -1957.0521 200.13774 -528.6022 0 811000 -528.60221 -528.60221 123.58586 -1373.8459 -1499.7118 3244.3153 -528.60221 0 811092 -528.60223 -528.60223 -19322.233 -10287.078 -7845.9329 -39833.688 -528.60223 0 Loop time of 4.76334 on 1 procs for 511 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.602154289 -528.602230078 -528.602230079 Force two-norm initial, final = 18.3293 38.2155 Force max component initial, final = 16.2443 31.4534 Final line search alpha, max atom move = 7.76197e-08 2.44141e-06 Iterations, force evaluations = 511 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7777 | 3.7777 | 3.7777 | 0.0 | 79.31 Neigh | 0.30306 | 0.30306 | 0.30306 | 0.0 | 6.36 Comm | 0.15403 | 0.15403 | 0.15403 | 0.0 | 3.23 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.029016 | 0.029016 | 0.029016 | 0.0 | 0.61 Other | | 0.4994 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 593 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 : 811092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811092 -528.46708 -528.46708 -18882.019 -10361.445 -7652.6967 -38631.915 -528.46708 0 811100 -528.46708 -528.46708 -6055.3481 -4383.6731 -3548.564 -10233.807 -528.46708 0 811200 -528.46709 -528.46709 -6472.25 -4491.7108 -3753.5648 -11171.474 -528.46709 0 811300 -528.46711 -528.46711 -6068.2276 -4300.0805 -3615.1212 -10289.481 -528.46711 0 811400 -528.46719 -528.46719 -945.04126 -1901.1261 -1913.4555 979.45786 -528.46719 0 811500 -528.46721 -528.46721 1331.5305 -864.66054 -1150.0218 6009.2739 -528.46721 0 811594 -528.46722 -528.46722 -5698.5043 -4082.7421 -3442.0428 -9570.7279 -528.46722 0 Loop time of 6.03157 on 1 procs for 502 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.467076152 -528.467224813 -528.467224954 Force two-norm initial, final = 37.4463 9.26688 Force max component initial, final = 30.5047 7.55697 Final line search alpha, max atom move = 7.45587e-08 5.63438e-07 Iterations, force evaluations = 502 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7232 | 4.7232 | 4.7232 | 0.0 | 78.31 Neigh | 0.44514 | 0.44514 | 0.44514 | 0.0 | 7.38 Comm | 0.23027 | 0.23027 | 0.23027 | 0.0 | 3.82 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.0050986 | 0.0050986 | 0.0050986 | 0.0 | 0.08 Other | | 0.6277 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 585 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 : 811594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811594 -528.35715 -528.35715 -5259.9602 -3963.4161 -3306.9091 -8509.5553 -528.35715 0 811600 -528.35715 -528.35715 -1690.3384 -2293.0498 -2168.8032 -609.16211 -528.35715 0 811700 -528.35719 -528.35719 -6087.6636 -4286.623 -3609.1693 -10367.199 -528.35719 0 811800 -528.35722 -528.35722 -5833.7361 -4163.3839 -3504.3592 -9833.4651 -528.35722 0 811900 -528.35756 -528.35756 -17586.276 -9656.045 -7000.7733 -36102.01 -528.35756 0 812000 -528.35758 -528.35758 654.81428 -1056.7773 -1245.343 4266.5631 -528.35758 0 812100 -528.35766 -528.35766 -1774.4046 -2147.2006 -2011.0641 -1164.9492 -528.35766 0 Loop time of 6.14155 on 1 procs for 506 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.357154206 -528.357656395 -528.357656395 Force two-norm initial, final = 8.61735 3.81244 Force max component initial, final = 6.71914 1.69537 Final line search alpha, max atom move = 7.19328e-07 1.21953e-06 Iterations, force evaluations = 506 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8017 | 4.8017 | 4.8017 | 0.0 | 78.18 Neigh | 0.42152 | 0.42152 | 0.42152 | 0.0 | 6.86 Comm | 0.25666 | 0.25666 | 0.25666 | 0.0 | 4.18 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.0048904 | 0.0048904 | 0.0048904 | 0.0 | 0.08 Other | | 0.6567 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 612 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 : 812100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812100 -528.2794 -528.2794 -1383.2246 -1877.7218 -1943.3627 -328.58927 -528.2794 0 812200 -528.27972 -528.27972 -4450.3521 -6799.1552 906.72427 -7458.6255 -528.27972 0 812204 -528.27972 -528.27972 -4450.3417 -6799.1502 906.72746 -7458.6025 -528.27972 0 Loop time of 1.0421 on 1 procs for 104 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.279395463 -528.279718441 -528.279718441 Force two-norm initial, final = 3.77145 9.10936 Force max component initial, final = 1.53434 5.88838 Final line search alpha, max atom move = 2.07307e-07 1.2207e-06 Iterations, force evaluations = 104 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82307 | 0.82307 | 0.82307 | 0.0 | 78.98 Neigh | 0.087408 | 0.087408 | 0.087408 | 0.0 | 8.39 Comm | 0.026361 | 0.026361 | 0.026361 | 0.0 | 2.53 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.09 Other | | 0.1043 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 140 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812204 -528.29539 -528.29539 -466357.19 -299345.77 -808351.01 -291374.77 -528.29539 0 812300 -528.3165 -528.3165 -11930.941 -237.47955 -10418.479 -25136.864 -528.3165 0 812400 -528.31653 -528.31653 -5121.446 -3786.498 -687.88172 -10889.958 -528.31653 0 812447 -528.31653 -528.31653 -5181.8603 -2653.3734 -2041.6861 -10850.522 -528.31653 0 Loop time of 1.94062 on 1 procs for 243 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.295387507 -528.316528055 -528.316528055 Force two-norm initial, final = 732.681 9.97351 Force max component initial, final = 638.183 8.56543 Final line search alpha, max atom move = 1.42515e-07 1.2207e-06 Iterations, force evaluations = 243 4361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5186 | 1.5186 | 1.5186 | 0.0 | 78.25 Neigh | 0.14762 | 0.14762 | 0.14762 | 0.0 | 7.61 Comm | 0.090802 | 0.090802 | 0.090802 | 0.0 | 4.68 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.0021887 | 0.0021887 | 0.0021887 | 0.0 | 0.11 Other | | 0.1813 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 308 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 : 812447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812447 -528.22302 -528.22302 -6028.1444 -2274.7751 -4552.1672 -11257.491 -528.22302 0 812500 -528.22306 -528.22306 -13054.308 2283.1909 -14803.885 -26642.23 -528.22306 0 812600 -528.22306 -528.22306 1978.0501 1387.504 -1949.0372 6495.6835 -528.22306 0 812700 -528.22308 -528.22308 -5942.0189 -4531.9699 -2158.3038 -11135.783 -528.22308 0 812800 -528.22312 -528.22312 -4601.6195 -6331.9292 808.02957 -8280.9587 -528.22312 0 812900 -528.22366 -528.22366 -23425.746 -11660.94 -8502.7848 -50113.514 -528.22366 0 812988 -528.22366 -528.22366 -4870.2518 -3104.9641 -2479.2498 -9026.5413 -528.22366 0 Loop time of 6.65697 on 1 procs for 541 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.22302271 -528.223662779 -528.223662779 Force two-norm initial, final = 10.6435 10.1108 Force max component initial, final = 8.88685 7.125 Final line search alpha, max atom move = 1.71327e-07 1.2207e-06 Iterations, force evaluations = 541 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2064 | 5.2064 | 5.2064 | 0.0 | 78.21 Neigh | 0.46321 | 0.46321 | 0.46321 | 0.0 | 6.96 Comm | 0.29553 | 0.29553 | 0.29553 | 0.0 | 4.44 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.00 Modify | 0.005306 | 0.005306 | 0.005306 | 0.0 | 0.08 Other | | 0.6864 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 809 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 : 812988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812988 -529.01062 -529.01062 11394675 7325190.7 19869912 6988922.7 -529.01062 0 813000 -529.88346 -529.88346 -1759298.7 -2102828.2 2698813.1 -5873880.8 -529.88346 0 813100 -530.16181 -530.16181 -45118.661 -19613.868 3548.2599 -119290.37 -530.16181 0 813200 -530.16251 -530.16251 -24236.011 -11890.908 -5354.8857 -55462.239 -530.16251 0 813300 -530.16253 -530.16253 -6010.2903 -3305.7799 -4863.3819 -9861.709 -530.16253 0 813305 -530.16253 -530.16253 -5575.8131 -3102.4365 -4672.9826 -8952.0201 -530.16253 0 Loop time of 2.99294 on 1 procs for 317 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.010624418 -530.162534473 -530.162534473 Force two-norm initial, final = 17945.3 9.46026 Force max component initial, final = 15684.5 7.06728 Final line search alpha, max atom move = 1.72714e-07 1.22062e-06 Iterations, force evaluations = 317 5392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2614 | 2.2614 | 2.2614 | 0.0 | 75.56 Neigh | 0.31668 | 0.31668 | 0.31668 | 0.0 | 10.58 Comm | 0.08276 | 0.08276 | 0.08276 | 0.0 | 2.77 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.0025101 | 0.0025101 | 0.0025101 | 0.0 | 0.08 Other | | 0.3296 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 438 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 : 813305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813305 -528.29077 -528.29077 -5079.0215 -2654.7662 -3635.7348 -8946.5636 -528.29077 0 813400 -528.29089 -528.29089 -1786.8725 7457.6581 -11431.345 -1386.9306 -528.29089 0 813500 -528.2909 -528.2909 -5444.0504 -1692.2844 -4875.8241 -9764.0428 -528.2909 0 813600 -528.29259 -528.29259 323.89394 -3355.9114 2516.1394 1811.4538 -528.29259 0 813700 -528.2926 -528.2926 378.23164 -405.45714 -502.92573 2043.0778 -528.2926 0 813800 -528.29261 -528.29261 -5638.3002 -3173.3536 -2458.073 -11283.474 -528.29261 0 813828 -528.29261 -528.29261 -18822.168 -9214.7948 -6771.554 -40480.154 -528.29261 0 Loop time of 4.81403 on 1 procs for 523 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.290773242 -528.292608907 -528.292608907 Force two-norm initial, final = 8.76279 34.1161 Force max component initial, final = 7.06283 31.9456 Final line search alpha, max atom move = 1.56851e-08 5.0107e-07 Iterations, force evaluations = 523 10024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7016 | 3.7016 | 3.7016 | 0.0 | 76.89 Neigh | 0.36435 | 0.36435 | 0.36435 | 0.0 | 7.57 Comm | 0.166 | 0.166 | 0.166 | 0.0 | 3.45 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.00 Modify | 0.052322 | 0.052322 | 0.052322 | 0.0 | 1.09 Other | | 0.5296 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 790 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 : 813828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813828 -528.37687 -528.37687 -19222.348 -9427.8422 -6889.3576 -41349.844 -528.37687 0 813877 -528.37693 -528.37693 -4719.1422 -2284.0584 -2610.9512 -9262.4169 -528.37693 0 Loop time of 0.467744 on 1 procs for 49 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.376872563 -528.376926432 -528.376926432 Force two-norm initial, final = 34.7928 9.18537 Force max component initial, final = 32.6351 7.31024 Final line search alpha, max atom move = 1.66985e-07 1.2207e-06 Iterations, force evaluations = 49 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37245 | 0.37245 | 0.37245 | 0.0 | 79.63 Neigh | 0.029725 | 0.029725 | 0.029725 | 0.0 | 6.35 Comm | 0.012985 | 0.012985 | 0.012985 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.10 Other | | 0.05213 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 74 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813877 -528.49277 -528.49277 -5150.0705 -2315.3038 -2800.4567 -10334.451 -528.49277 0 813900 -528.49277 -528.49277 -5325.8806 -2874.1715 -2395.9294 -10707.541 -528.49277 0 814000 -528.49279 -528.49279 -20690.586 -10019.247 -7302.175 -44750.335 -528.49279 0 814100 -528.49283 -528.49283 1333.6349 99.61243 -106.66366 4007.9559 -528.49283 0 814200 -528.49284 -528.49284 -28608.721 -13629.484 -9889.0338 -62307.644 -528.49284 0 814300 -528.49286 -528.49286 -5318.414 -2942.8178 -2272.3691 -10740.055 -528.49286 0 814380 -528.49286 -528.49286 -986.07419 -955.61315 -855.59611 -1147.0133 -528.49286 0 Loop time of 4.53205 on 1 procs for 503 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.492770392 -528.492861071 -528.492861098 Force two-norm initial, final = 9.83301 3.89169 Force max component initial, final = 8.15635 1.80997 Final line search alpha, max atom move = 7.03366e-08 1.27307e-07 Iterations, force evaluations = 503 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5605 | 3.5605 | 3.5605 | 0.0 | 78.56 Neigh | 0.34023 | 0.34023 | 0.34023 | 0.0 | 7.51 Comm | 0.16671 | 0.16671 | 0.16671 | 0.0 | 3.68 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.00 Modify | 0.0064332 | 0.0064332 | 0.0064332 | 0.0 | 0.14 Other | | 0.458 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 794 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 : 814380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814380 -528.66225 -528.66225 692602.07 518093.99 -922.33032 1560634.6 -528.66225 0 814400 -528.69006 -528.69006 -80328.914 50098.108 -137237.93 -153846.92 -528.69006 0 814500 -528.7797 -528.7797 -608708.73 -377655.34 -90675.295 -1357795.5 -528.7797 0 814600 -528.80949 -528.80949 -255840.98 -121901.12 -87008.736 -558613.09 -528.80949 0 814700 -528.86019 -528.86019 -14607.921 -7927.2903 -2881.3155 -33015.158 -528.86019 0 814800 -528.86031 -528.86031 -18637.946 -8489.1067 -6514.4032 -40910.329 -528.86031 0 814900 -528.86032 -528.86032 -5702.0219 -2914.4253 -2199.6753 -11991.965 -528.86032 0 814963 -528.86033 -528.86033 -13148.414 -6569.4374 -4568.7805 -28307.023 -528.86033 0 Loop time of 4.99249 on 1 procs for 583 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.662250017 -528.860326995 -528.860327081 Force two-norm initial, final = 1328.28 24.1455 Force max component initial, final = 1231.7 22.3402 Final line search alpha, max atom move = 8.10946e-08 1.81167e-06 Iterations, force evaluations = 583 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7527 | 3.7527 | 3.7527 | 0.0 | 75.17 Neigh | 0.53714 | 0.53714 | 0.53714 | 0.0 | 10.76 Comm | 0.18292 | 0.18292 | 0.18292 | 0.0 | 3.66 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.00 Modify | 0.0048258 | 0.0048258 | 0.0048258 | 0.0 | 0.10 Other | | 0.5148 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 984 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 : 814963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814963 -528.79136 -528.79136 -14991.506 -7321.631 -4807.3552 -32845.533 -528.79136 0 815000 -528.79136 -528.79136 -945.79313 -632.87454 -479.08621 -1725.4186 -528.79136 0 815072 -528.79136 -528.79136 -17582.18 -8245.1834 -5933.4902 -38567.867 -528.79136 0 Loop time of 1.58347 on 1 procs for 109 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -528.791356019 -528.791357433 -528.791357433 Force two-norm initial, final = 27.5802 32.2285 Force max component initial, final = 25.924 30.4404 Final line search alpha, max atom move = 4.56708e-08 1.39024e-06 Iterations, force evaluations = 109 2269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2501 | 1.2501 | 1.2501 | 0.0 | 78.95 Neigh | 0.15546 | 0.15546 | 0.15546 | 0.0 | 9.82 Comm | 0.031659 | 0.031659 | 0.031659 | 0.0 | 2.00 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.07 Other | | 0.1451 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 204 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 : 815072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815072 -528.95658 -528.95658 -18008.745 -7880.711 -6170.384 -39975.14 -528.95658 0 815100 -528.95658 -528.95658 3459.4165 1622.0884 1187.2415 7568.9197 -528.95658 0 815200 -528.95658 -528.95658 -897.28163 -367.54175 -245.4356 -2078.8675 -528.95658 0 815215 -528.95658 -528.95658 -739.19604 -300.61917 -188.00213 -1728.9668 -528.95658 0 Loop time of 1.24408 on 1 procs for 143 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.956582043 -528.956582918 -528.956582918 Force two-norm initial, final = 33.2373 2.22776 Force max component initial, final = 31.5512 1.36462 Final line search alpha, max atom move = 4.47265e-07 6.10347e-07 Iterations, force evaluations = 143 2890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95716 | 0.95716 | 0.95716 | 0.0 | 76.94 Neigh | 0.12787 | 0.12787 | 0.12787 | 0.0 | 10.28 Comm | 0.041678 | 0.041678 | 0.041678 | 0.0 | 3.35 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.0014899 | 0.0014899 | 0.0014899 | 0.0 | 0.12 Other | | 0.1158 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 253 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 : 815215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815215 -529.12099 -529.12099 -1229.3489 23.46869 -372.09917 -3339.4162 -529.12099 0 815300 -529.12099 -529.12099 26664.705 11844.438 9676.5969 58473.081 -529.12099 0 815400 -529.121 -529.121 943.22825 -601.16178 1846.6173 1584.2292 -529.121 0 815500 -529.121 -529.121 -548.40501 450.90347 -330.10214 -1766.0164 -529.121 0 815574 -529.121 -529.121 -856.37799 39.187985 -150.36952 -2457.9524 -529.121 0 Loop time of 3.04654 on 1 procs for 359 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.120987078 -529.121002034 -529.121002034 Force two-norm initial, final = 3.08055 2.13965 Force max component initial, final = 2.6357 1.94002 Final line search alpha, max atom move = 3.14575e-07 6.10281e-07 Iterations, force evaluations = 359 6897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3747 | 2.3747 | 2.3747 | 0.0 | 77.95 Neigh | 0.21046 | 0.21046 | 0.21046 | 0.0 | 6.91 Comm | 0.13246 | 0.13246 | 0.13246 | 0.0 | 4.35 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.0038464 | 0.0038464 | 0.0038464 | 0.0 | 0.13 Other | | 0.325 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 490 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 : 815574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815574 -529.27732 -529.27732 20954.94 35372.522 18244.248 9248.0514 -529.27732 0 815600 -529.2786 -529.2786 -59527.907 -94406.055 86996.97 -171174.64 -529.2786 0 815700 -530.32127 -530.32127 -37678.33 -111512.39 -13731.819 12209.223 -530.32127 0 815800 -530.32444 -530.32444 -180203.18 -121141.71 -68322.845 -351144.99 -530.32444 0 815900 -530.32889 -530.32889 -14283.425 -1149.5474 -3391.6645 -38309.062 -530.32889 0 816000 -530.32905 -530.32905 -2203.9496 13850.157 1185.3284 -21647.334 -530.32905 0 816100 -530.32925 -530.32925 166.92469 6831.5187 1364.6235 -7695.3682 -530.32925 0 816147 -530.32929 -530.32929 -1650.087 4107.569 590.7708 -9648.6008 -530.32929 0 Loop time of 4.02086 on 1 procs for 573 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.277323214 -530.329290621 -530.32929114 Force two-norm initial, final = 33.0288 10.8405 Force max component initial, final = 27.9188 7.63184 Final line search alpha, max atom move = 3.60937e-08 2.75461e-07 Iterations, force evaluations = 573 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1728 | 3.1728 | 3.1728 | 0.0 | 78.91 Neigh | 0.25618 | 0.25618 | 0.25618 | 0.0 | 6.37 Comm | 0.14641 | 0.14641 | 0.14641 | 0.0 | 3.64 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.0048523 | 0.0048523 | 0.0048523 | 0.0 | 0.12 Other | | 0.4405 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 576 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 : 816147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816147 -529.41364 -529.41364 -9399.7133 -7095.6565 -5317.0997 -15786.384 -529.41364 0 816200 -529.41366 -529.41366 -12.945774 -3812.9113 -1130.07 4904.144 -529.41366 0 816245 -529.41367 -529.41367 -5993.5485 -2758.2027 -7022.7219 -8199.7209 -529.41367 0 Loop time of 0.890089 on 1 procs for 98 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.413635727 -529.413665071 -529.413665071 Force two-norm initial, final = 14.5044 9.23089 Force max component initial, final = 12.4823 6.48347 Final line search alpha, max atom move = 1.88279e-07 1.2207e-06 Iterations, force evaluations = 98 1847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72703 | 0.72703 | 0.72703 | 0.0 | 81.68 Neigh | 0.036764 | 0.036764 | 0.036764 | 0.0 | 4.13 Comm | 0.040061 | 0.040061 | 0.040061 | 0.0 | 4.50 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.10 Other | | 0.08531 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 94 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 : 816245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816245 -524.50848 -524.50848 9544759.2 7094544.7 -4353.1117 21544086 -524.50848 0 816300 -530.40904 -530.40904 -15002.474 -8543.0509 -8075.0072 -28389.365 -530.40904 0 816400 -530.40928 -530.40928 -18960.878 -13237.42 -5869.834 -37775.381 -530.40928 0 816500 -530.40933 -530.40933 -13239.344 -604.09965 -14551.833 -24562.099 -530.40933 0 816597 -530.40938 -530.40938 -14913.159 -2024.1438 -14410.673 -28304.66 -530.40938 0 Loop time of 3.23713 on 1 procs for 352 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -524.50848272 -530.409375697 -530.409375697 Force two-norm initial, final = 18833 27.0207 Force max component initial, final = 17034.8 22.3793 Final line search alpha, max atom move = 1.09092e-07 2.44141e-06 Iterations, force evaluations = 352 5895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5051 | 2.5051 | 2.5051 | 0.0 | 77.39 Neigh | 0.27118 | 0.27118 | 0.27118 | 0.0 | 8.38 Comm | 0.10401 | 0.10401 | 0.10401 | 0.0 | 3.21 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.0026095 | 0.0026095 | 0.0026095 | 0.0 | 0.08 Other | | 0.3542 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 500 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 : 816597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816597 -529.63461 -529.63461 -6432.2623 4454.1563 -14433.232 -9317.7112 -529.63461 0 816600 -529.63461 -529.63461 18115.859 4179.4278 5562.7462 44605.402 -529.63461 0 816700 -529.63464 -529.63464 -6748.6968 -7603.6644 -2196.6117 -10445.814 -529.63464 0 816800 -529.63466 -529.63466 -7654.2267 -3142.3143 -7533.9473 -12286.419 -529.63466 0 816900 -529.63469 -529.63469 -6507.36 -7715.896 -1834.5211 -9971.6629 -529.63469 0 817000 -529.63471 -529.63471 -2458.5144 -5850.2401 -491.54608 -1033.7571 -529.63471 0 817100 -529.63474 -529.63474 -4285.5483 -8478.3408 797.47207 -5175.7762 -529.63474 0 817152 -529.63476 -529.63476 -12637.582 -5167.1812 -9338.3985 -23407.168 -529.63476 0 Loop time of 5.25737 on 1 procs for 555 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.634611697 -529.634757512 -529.634757515 Force two-norm initial, final = 15.9407 20.8987 Force max component initial, final = 11.4125 18.5074 Final line search alpha, max atom move = 3.92831e-07 7.27029e-06 Iterations, force evaluations = 555 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1584 | 4.1584 | 4.1584 | 0.0 | 79.10 Neigh | 0.31169 | 0.31169 | 0.31169 | 0.0 | 5.93 Comm | 0.2072 | 0.2072 | 0.2072 | 0.0 | 3.94 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.00 Modify | 0.0050054 | 0.0050054 | 0.0050054 | 0.0 | 0.10 Other | | 0.5749 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 607 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 : 817152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817152 -529.71642 -529.71642 -13350.685 -5743.828 -9464.6133 -24843.615 -529.71642 0 817200 -529.71643 -529.71643 -4801.1762 -7437.0167 -822.12764 -6144.3844 -529.71643 0 817300 -529.71646 -529.71646 -2082.3516 -3115.3609 -3088.7954 -42.898574 -529.71646 0 817400 -529.71712 -529.71712 3381.7053 -7109.2179 5636.4351 11617.899 -529.71712 0 817457 -529.71713 -529.71713 -18350.516 -29817.246 11946.188 -37180.491 -529.71713 0 Loop time of 3.36365 on 1 procs for 305 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.716423677 -529.717134664 -529.717134664 Force two-norm initial, final = 22.0535 39.6038 Force max component initial, final = 19.6433 29.3911 Final line search alpha, max atom move = 8.30662e-08 2.44141e-06 Iterations, force evaluations = 305 5511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5787 | 2.5787 | 2.5787 | 0.0 | 76.66 Neigh | 0.20922 | 0.20922 | 0.20922 | 0.0 | 6.22 Comm | 0.15 | 0.15 | 0.15 | 0.0 | 4.46 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Modify | 0.0025563 | 0.0025563 | 0.0025563 | 0.0 | 0.08 Other | | 0.4231 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 313 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 : 817457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817457 -529.77737 -529.77737 -18879.324 -30339.964 11922.006 -38220.013 -529.77737 0 817500 -529.77739 -529.77739 28802.791 15350.169 3174.5199 67883.685 -529.77739 0 817513 -529.77739 -529.77739 -5899.7042 -3296.2178 -5391.9611 -9010.9338 -529.77739 0 Loop time of 0.463764 on 1 procs for 56 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.777366263 -529.777390416 -529.777390416 Force two-norm initial, final = 40.4645 8.97097 Force max component initial, final = 30.2137 7.1233 Final line search alpha, max atom move = 1.71368e-07 1.2207e-06 Iterations, force evaluations = 56 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35323 | 0.35323 | 0.35323 | 0.0 | 76.17 Neigh | 0.025869 | 0.025869 | 0.025869 | 0.0 | 5.58 Comm | 0.040204 | 0.040204 | 0.040204 | 0.0 | 8.67 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.09 Other | | 0.04403 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 78 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 : 817513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817513 -529.81445 -529.81445 -6227.7461 -3732.209 -5306.17 -9644.8591 -529.81445 0 817600 -529.81447 -529.81447 -1849.9388 -4396.596 -1090.1066 -63.113612 -529.81447 0 817700 -529.81465 -529.81465 1867.8553 -1093.4643 -1378.9981 8076.0283 -529.81465 0 817800 -529.81501 -529.81501 -49057.199 -50069.273 7251.1986 -104353.52 -529.81501 0 817900 -529.81532 -529.81532 -23502.119 -18925.946 -2641.9417 -48938.468 -529.81532 0 818000 -529.81533 -529.81533 -16156.404 -22206.02 6684.7351 -32947.927 -529.81533 0 818073 -529.81547 -529.81547 -6243.9748 -3805.134 -4308.6843 -10618.106 -529.81547 0 Loop time of 5.11476 on 1 procs for 560 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.814454232 -529.81547248 -529.81547248 Force two-norm initial, final = 9.47136 9.81995 Force max component initial, final = 7.62443 8.39128 Final line search alpha, max atom move = 1.45472e-07 1.2207e-06 Iterations, force evaluations = 560 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.074 | 4.074 | 4.074 | 0.0 | 79.65 Neigh | 0.31319 | 0.31319 | 0.31319 | 0.0 | 6.12 Comm | 0.15418 | 0.15418 | 0.15418 | 0.0 | 3.01 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.0044911 | 0.0044911 | 0.0044911 | 0.0 | 0.09 Other | | 0.5688 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 724 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 : 818073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818073 -529.82986 -529.82986 -6380.2342 -4140.8118 -4128.8332 -10871.058 -529.82986 0 818100 -529.8299 -529.8299 -6036.608 -1820.0481 -6216.9559 -10072.82 -529.8299 0 818200 -529.82991 -529.82991 -5483.6698 -7303.888 -69.124286 -9077.9971 -529.82991 0 818300 -529.83037 -529.83037 -5484.2494 -6327.8667 -649.4719 -9475.4095 -529.83037 0 818400 -529.8304 -529.8304 -1935.4849 -2536.6644 -1700.9632 -1568.8271 -529.8304 0 818500 -529.83041 -529.83041 -7925.0215 -10549.352 1805.2977 -15031.01 -529.83041 0 818600 -529.83045 -529.83045 -1660.6894 -1932.3421 -2064.0381 -985.68797 -529.83045 0 818634 -529.83052 -529.83052 -74566.769 -18981.102 -42898.415 -161820.79 -529.83052 0 Loop time of 4.24249 on 1 procs for 561 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.829859764 -529.83052001 -529.83052001 Force two-norm initial, final = 10.0376 137.163 Force max component initial, final = 8.59148 127.863 Final line search alpha, max atom move = 3.81878e-08 4.88281e-06 Iterations, force evaluations = 561 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3482 | 3.3482 | 3.3482 | 0.0 | 78.92 Neigh | 0.31259 | 0.31259 | 0.31259 | 0.0 | 7.37 Comm | 0.17062 | 0.17062 | 0.17062 | 0.0 | 4.02 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.0047586 | 0.0047586 | 0.0047586 | 0.0 | 0.11 Other | | 0.4062 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 726 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 : 818634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818634 -529.82521 -529.82521 -74519.287 -19183.173 -42645.989 -161728.7 -529.82521 0 818700 -529.82523 -529.82523 -4974.0149 -6450.1701 54.15881 -8526.0334 -529.82523 0 818800 -529.82788 -529.82788 -615.27117 854.3492 -771.99347 -1928.1692 -529.82788 0 818900 -529.82789 -529.82789 -4753.6264 -1858.0003 -1282.5924 -11120.286 -529.82789 0 818921 -529.82789 -529.82789 -4510.4183 -1935.1693 -1007.1428 -10588.943 -529.82789 0 Loop time of 1.99386 on 1 procs for 287 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.825211813 -529.827887043 -529.827887043 Force two-norm initial, final = 137.065 8.87353 Force max component initial, final = 127.793 8.35852 Final line search alpha, max atom move = 1.46043e-07 1.2207e-06 Iterations, force evaluations = 287 5231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5282 | 1.5282 | 1.5282 | 0.0 | 76.65 Neigh | 0.17076 | 0.17076 | 0.17076 | 0.0 | 8.56 Comm | 0.091434 | 0.091434 | 0.091434 | 0.0 | 4.59 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.0022597 | 0.0022597 | 0.0022597 | 0.0 | 0.11 Other | | 0.2011 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 454 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 : 818921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818921 -529.80826 -529.80826 -4278.1086 -1944.7245 -699.48611 -10190.115 -529.80826 0 819000 -529.80826 -529.80826 -9722.1894 -4118.0072 -2810.3045 -22238.257 -529.80826 0 819100 -529.80827 -529.80827 -613.28809 64.844293 162.33885 -2067.0474 -529.80827 0 819200 -529.80827 -529.80827 -3761.6542 -1379.9803 -867.52602 -9037.4564 -529.80827 0 819228 -529.80827 -529.80827 -4419.9399 -1681.4248 -1083.468 -10494.927 -529.80827 0 Loop time of 3.24887 on 1 procs for 307 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.808262386 -529.808269962 -529.808269962 Force two-norm initial, final = 8.54236 8.81729 Force max component initial, final = 8.04445 8.28509 Final line search alpha, max atom move = 1.4732e-07 1.22056e-06 Iterations, force evaluations = 307 6168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5147 | 2.5147 | 2.5147 | 0.0 | 77.40 Neigh | 0.28738 | 0.28738 | 0.28738 | 0.0 | 8.85 Comm | 0.13523 | 0.13523 | 0.13523 | 0.0 | 4.16 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.0027783 | 0.0027783 | 0.0027783 | 0.0 | 0.09 Other | | 0.3087 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 546 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 : 819228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819228 -529.78207 -529.78207 -3998.4527 -1423.9458 -739.85024 -9831.5621 -529.78207 0 819247 -529.78207 -529.78207 -3567.7432 -1081.8823 -742.55367 -8878.7938 -529.78207 0 Loop time of 0.139275 on 1 procs for 19 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 = -529.782072987 -529.782073189 -529.782073189 Force two-norm initial, final = 8.24465 8.21173 Force max component initial, final = 7.7614 7.00925 Final line search alpha, max atom move = 1.74156e-07 1.2207e-06 Iterations, force evaluations = 19 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10684 | 0.10684 | 0.10684 | 0.0 | 76.71 Neigh | 0.012931 | 0.012931 | 0.012931 | 0.0 | 9.28 Comm | 0.005197 | 0.005197 | 0.005197 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.13 Other | | 0.01413 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 34 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 : 819247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819247 -529.75775 -529.75775 -3005.6818 -597.02045 -390.10756 -8029.9173 -529.75775 0 819300 -529.75775 -529.75775 -3802.2899 -1070.8123 -540.8569 -9795.2004 -529.75775 0 819400 -529.75775 -529.75775 -226.16996 560.34628 636.32541 -1875.1816 -529.75775 0 819500 -529.75775 -529.75775 -2208.3831 -349.55846 -13.054435 -6262.5363 -529.75775 0 819600 -529.75775 -529.75775 1238.4312 1231.2213 1112.8643 1371.2081 -529.75775 0 819700 -529.75776 -529.75776 -12487.553 -5066.0172 -3375.5296 -29021.111 -529.75776 0 819745 -529.75776 -529.75776 -2763.2024 -605.84701 -196.68201 -7487.0783 -529.75776 0 Loop time of 4.91405 on 1 procs for 498 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.757748708 -529.757757651 -529.757757652 Force two-norm initial, final = 7.56236 7.83518 Force max component initial, final = 6.33912 5.9106 Final line search alpha, max atom move = 2.00424e-07 1.18462e-06 Iterations, force evaluations = 498 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6523 | 3.6523 | 3.6523 | 0.0 | 74.32 Neigh | 0.44873 | 0.44873 | 0.44873 | 0.0 | 9.13 Comm | 0.1887 | 0.1887 | 0.1887 | 0.0 | 3.84 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.0049875 | 0.0049875 | 0.0049875 | 0.0 | 0.10 Other | | 0.6192 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 850 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 : 819745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819745 -529.73989 -529.73989 -2267.2143 -281.3225 106.75548 -6627.076 -529.73989 0 819800 -529.73989 -529.73989 -4203.1156 -1215.673 -483.66838 -10910.005 -529.73989 0 819900 -529.73989 -529.73989 1345.4144 1391.255 1269.5272 1375.4609 -529.73989 0 819983 -529.73989 -529.73989 -3988.5399 -1056.118 -475.21098 -10434.291 -529.73989 0 Loop time of 1.99692 on 1 procs for 238 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.739885093 -529.739890724 -529.739890724 Force two-norm initial, final = 7.29246 8.62545 Force max component initial, final = 5.23167 8.23725 Final line search alpha, max atom move = 1.48193e-07 1.2207e-06 Iterations, force evaluations = 238 4797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5579 | 1.5579 | 1.5579 | 0.0 | 78.01 Neigh | 0.16237 | 0.16237 | 0.16237 | 0.0 | 8.13 Comm | 0.076861 | 0.076861 | 0.076861 | 0.0 | 3.85 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.0023706 | 0.0023706 | 0.0023706 | 0.0 | 0.12 Other | | 0.1974 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 414 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 : 819983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819983 -529.72514 -529.72514 -3695.9159 -1155.249 -257.0087 -9675.4902 -529.72514 0 820000 -529.72514 -529.72514 -4235.9524 -1213.6101 -623.04491 -10871.202 -529.72514 0 820053 -529.72514 -529.72514 -4249.0606 -1212.1837 -641.15987 -10893.838 -529.72514 0 Loop time of 0.648536 on 1 procs for 70 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.725140122 -529.725144993 -529.725144993 Force two-norm initial, final = 8.03942 8.84766 Force max component initial, final = 7.63822 8.60005 Final line search alpha, max atom move = 1.41941e-07 1.2207e-06 Iterations, force evaluations = 70 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4981 | 0.4981 | 0.4981 | 0.0 | 76.80 Neigh | 0.044049 | 0.044049 | 0.044049 | 0.0 | 6.79 Comm | 0.023561 | 0.023561 | 0.023561 | 0.0 | 3.63 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.10 Other | | 0.08213 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 116 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 : 820053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820053 -529.73 -529.73 -4272.6243 -1213.633 -646.26469 -10957.975 -529.73 0 820100 -529.73001 -529.73001 -3104.7453 -2200.6163 1316.1934 -8429.8131 -529.73001 0 820129 -529.73001 -529.73001 -3239.1001 364.6491 -1462.8595 -8619.0899 -529.73001 0 Loop time of 0.657773 on 1 procs for 76 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.730004009 -529.730010919 -529.730010919 Force two-norm initial, final = 8.8993 7.78271 Force max component initial, final = 8.65068 6.80429 Final line search alpha, max atom move = 1.79402e-07 1.2207e-06 Iterations, force evaluations = 76 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51517 | 0.51517 | 0.51517 | 0.0 | 78.32 Neigh | 0.065536 | 0.065536 | 0.065536 | 0.0 | 9.96 Comm | 0.020306 | 0.020306 | 0.020306 | 0.0 | 3.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.11 Other | | 0.05602 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 132 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 : 820129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820129 -529.71733 -529.71733 -2965.2695 268.92379 -1297.185 -7867.5472 -529.71733 0 820200 -529.71733 -529.71733 -4631.5094 -1483.1077 -811.88326 -11599.537 -529.71733 0 820300 -529.71738 -529.71738 -4399.7699 -1400.2458 -784.3277 -11014.736 -529.71738 0 820400 -529.71738 -529.71738 -4382.6578 -1399.4265 -774.37323 -10974.174 -529.71738 0 820500 -529.71738 -529.71738 -4202.4679 -1316.1616 -717.60238 -10573.64 -529.71738 0 820600 -529.71738 -529.71738 -3620.1332 -1050.2367 -528.6231 -9281.5398 -529.71738 0 820633 -529.71739 -529.71739 -3985.0335 -1219.3105 -649.50959 -10086.28 -529.71739 0 Loop time of 5.49758 on 1 procs for 504 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.717326288 -529.717385968 -529.717385968 Force two-norm initial, final = 7.2319 8.73619 Force max component initial, final = 6.21098 7.96276 Final line search alpha, max atom move = 1.53302e-07 1.2207e-06 Iterations, force evaluations = 504 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2666 | 4.2666 | 4.2666 | 0.0 | 77.61 Neigh | 0.45235 | 0.45235 | 0.45235 | 0.0 | 8.23 Comm | 0.22162 | 0.22162 | 0.22162 | 0.0 | 4.03 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.0056059 | 0.0056059 | 0.0056059 | 0.0 | 0.10 Other | | 0.5512 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 835 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 : 820633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820633 -529.70922 -529.70922 -3703.3342 -1222.2139 -537.4519 -9350.3369 -529.70922 0 820700 -529.70922 -529.70922 -4646.752 -1574.7268 -926.13537 -11439.394 -529.70922 0 820800 -529.70922 -529.70922 -4414.4294 -1473.3291 -850.68867 -10919.27 -529.70922 0 820900 -529.70922 -529.70922 -4518.7589 -1521.9192 -886.13506 -11148.222 -529.70922 0 821000 -529.70923 -529.70923 -4503.4333 -1518.5497 -884.97956 -11106.771 -529.70923 0 821067 -529.70923 -529.70923 -4529.4756 -1530.8251 -894.03132 -11163.57 -529.70923 0 Loop time of 3.79923 on 1 procs for 434 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.70921541 -529.709227702 -529.709227702 Force two-norm initial, final = 8.19541 9.11849 Force max component initial, final = 7.38171 8.81323 Final line search alpha, max atom move = 1.38508e-07 1.2207e-06 Iterations, force evaluations = 434 8425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9528 | 2.9528 | 2.9528 | 0.0 | 77.72 Neigh | 0.32895 | 0.32895 | 0.32895 | 0.0 | 8.66 Comm | 0.14093 | 0.14093 | 0.14093 | 0.0 | 3.71 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.0082765 | 0.0082765 | 0.0082765 | 0.0 | 0.22 Other | | 0.3682 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 704 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 : 821067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821067 -529.70737 -529.70737 -4252.8099 -1435.5097 -840.8103 -10482.11 -529.70737 0 821100 -529.70737 -529.70737 -4607.1654 -1596.3831 -957.20681 -11267.906 -529.70737 0 821125 -529.70737 -529.70737 -4606.5264 -1597.1462 -956.11841 -11266.315 -529.70737 0 Loop time of 0.378747 on 1 procs for 58 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 = -529.707366357 -529.707366847 -529.707366847 Force two-norm initial, final = 8.58053 9.20006 Force max component initial, final = 8.27523 8.89433 Final line search alpha, max atom move = 1.37245e-07 1.2207e-06 Iterations, force evaluations = 58 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29471 | 0.29471 | 0.29471 | 0.0 | 77.81 Neigh | 0.033789 | 0.033789 | 0.033789 | 0.0 | 8.92 Comm | 0.014014 | 0.014014 | 0.014014 | 0.0 | 3.70 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.14 Other | | 0.03566 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 98 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821125 -519.39725 -519.39725 -9117023.6 -20070939 -1771782.5 -5508348.9 -519.39725 0 821200 -524.35734 -524.35734 267769.81 460714.51 36489.473 306105.46 -524.35734 0 821300 -524.35927 -524.35927 2786.9648 10084.544 324.3326 -2047.9826 -524.35927 0 821310 -524.35927 -524.35927 -6080.8627 -6699.9406 -1321.4615 -10221.186 -524.35927 0 Loop time of 1.6154 on 1 procs for 185 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -519.397249757 -524.359268952 -524.359268952 Force two-norm initial, final = 17064.5 10.0602 Force max component initial, final = 15845.3 8.0675 Final line search alpha, max atom move = 1.51307e-07 1.22067e-06 Iterations, force evaluations = 185 3023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2923 | 1.2923 | 1.2923 | 0.0 | 80.00 Neigh | 0.11637 | 0.11637 | 0.11637 | 0.0 | 7.20 Comm | 0.052068 | 0.052068 | 0.052068 | 0.0 | 3.22 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.0013998 | 0.0013998 | 0.0013998 | 0.0 | 0.09 Other | | 0.1532 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 220 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 : 821310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821310 -529.72221 -529.72221 -6501.0849 -29304.149 26213.257 -16412.362 -529.72221 0 821400 -529.72223 -529.72223 -453.02139 295.83828 1121.1336 -2776.036 -529.72223 0 821500 -529.72223 -529.72223 -3958.9673 -229.15555 -1153.5874 -10494.159 -529.72223 0 821600 -529.72223 -529.72223 -5745.0367 -5665.3052 3049.9389 -14619.744 -529.72223 0 821700 -529.72223 -529.72223 -3662.9345 -2932.0421 1883.3459 -9940.1074 -529.72223 0 821800 -529.72229 -529.72229 -1507.225 2464.3973 -2077.7471 -4908.3252 -529.72229 0 821830 -529.72229 -529.72229 -4083.5752 -443.82163 -1138.678 -10668.226 -529.72229 0 Loop time of 3.95168 on 1 procs for 520 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.722213885 -529.722288794 -529.722288794 Force two-norm initial, final = 33.7079 8.74747 Force max component initial, final = 23.1303 8.42095 Final line search alpha, max atom move = 1.4496e-07 1.2207e-06 Iterations, force evaluations = 520 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0901 | 3.0901 | 3.0901 | 0.0 | 78.20 Neigh | 0.28719 | 0.28719 | 0.28719 | 0.0 | 7.27 Comm | 0.15465 | 0.15465 | 0.15465 | 0.0 | 3.91 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.0044949 | 0.0044949 | 0.0044949 | 0.0 | 0.11 Other | | 0.4152 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 756 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 : 821830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821830 -529.7357 -529.7357 -4106.8628 -368.39303 -1308.1884 -10644.007 -529.7357 0 821900 -529.7357 -529.7357 -3731.2416 -272.09842 -1112.1878 -9809.4385 -529.7357 0 821922 -529.7357 -529.7357 -4233.7124 -1262.598 -488.9403 -10949.599 -529.7357 0 Loop time of 0.747825 on 1 procs for 92 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.735699998 -529.735702273 -529.735702273 Force two-norm initial, final = 8.75081 8.98725 Force max component initial, final = 8.40177 8.643 Final line search alpha, max atom move = 1.41236e-07 1.2207e-06 Iterations, force evaluations = 92 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59343 | 0.59343 | 0.59343 | 0.0 | 79.35 Neigh | 0.058363 | 0.058363 | 0.058363 | 0.0 | 7.80 Comm | 0.025397 | 0.025397 | 0.025397 | 0.0 | 3.40 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.13 Other | | 0.06967 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 144 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 : 821922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821922 -529.75517 -529.75517 -4604.1268 -1679.422 -771.9279 -11361.03 -529.75517 0 821973 -529.75517 -529.75517 -4532.2571 -1518.8828 -880.91409 -11196.974 -529.75517 0 Loop time of 0.365764 on 1 procs for 51 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 = -529.75517027 -529.755170794 -529.755170794 Force two-norm initial, final = 9.37059 9.16488 Force max component initial, final = 8.96776 8.83826 Final line search alpha, max atom move = 1.38116e-07 1.2207e-06 Iterations, force evaluations = 51 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28269 | 0.28269 | 0.28269 | 0.0 | 77.29 Neigh | 0.032861 | 0.032861 | 0.032861 | 0.0 | 8.98 Comm | 0.013406 | 0.013406 | 0.013406 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.14 Other | | 0.0363 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 86 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 : 821973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821973 -529.78048 -529.78048 -4954.7824 -1926.3589 -1204.3304 -11733.658 -529.78048 0 822000 -529.78048 -529.78048 -4755.639 -1883.5682 -1089.5973 -11293.752 -529.78048 0 822023 -529.78048 -529.78048 -4750.5667 -2121.4472 -839.10032 -11291.153 -529.78048 0 Loop time of 0.348666 on 1 procs for 50 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.780481304 -529.780481962 -529.780481962 Force two-norm initial, final = 9.66134 9.33312 Force max component initial, final = 9.26189 8.9126 Final line search alpha, max atom move = 1.36964e-07 1.2207e-06 Iterations, force evaluations = 50 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26488 | 0.26488 | 0.26488 | 0.0 | 75.97 Neigh | 0.036022 | 0.036022 | 0.036022 | 0.0 | 10.33 Comm | 0.012843 | 0.012843 | 0.012843 | 0.0 | 3.68 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.12 Other | | 0.03447 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 92 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822023 -527.53672 -527.53672 15562583 8119713.4 3063018.8 35505017 -527.53672 0 822100 -530.72929 -530.72929 -164641.2 -14656.058 -130120.38 -349147.17 -530.72929 0 822200 -530.74702 -530.74702 -203130.38 -200979.45 40244.932 -448656.62 -530.74702 0 822300 -530.75312 -530.75312 -54461.37 -2541.9941 -42945.018 -117897.1 -530.75312 0 822400 -530.75348 -530.75348 -17105.465 -5407.5233 -8202.1677 -37706.705 -530.75348 0 822500 -530.7535 -530.7535 -3856.9976 -3391.0249 930.30857 -9110.2765 -530.7535 0 822516 -530.7535 -530.7535 14060.194 8564.5791 2774.0591 30841.944 -530.7535 0 Loop time of 3.16162 on 1 procs for 493 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -527.536718625 -530.753499165 -530.753499165 Force two-norm initial, final = 30295.2 25.8111 Force max component initial, final = 28025.7 24.3437 Final line search alpha, max atom move = 3.00011e-09 7.30339e-08 Iterations, force evaluations = 493 7985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4045 | 2.4045 | 2.4045 | 0.0 | 76.05 Neigh | 0.29037 | 0.29037 | 0.29037 | 0.0 | 9.18 Comm | 0.11258 | 0.11258 | 0.11258 | 0.0 | 3.56 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.00 Modify | 0.0039403 | 0.0039403 | 0.0039403 | 0.0 | 0.12 Other | | 0.3501 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 757 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 : 822516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822516 -529.8183 -529.8183 12893.011 8181.2337 2436.8302 28060.969 -529.8183 0 822600 -529.8183 -529.8183 -3887.2372 258.25618 -2816.5301 -9103.4376 -529.8183 0 822605 -529.8183 -529.8183 -3887.2233 258.26258 -2816.5256 -9103.4068 -529.8183 0 Loop time of 0.638587 on 1 procs for 89 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 = -529.818298575 -529.818299579 -529.818299579 Force two-norm initial, final = 23.6091 8.03753 Force max component initial, final = 22.1502 7.18586 Final line search alpha, max atom move = 1.69876e-07 1.2207e-06 Iterations, force evaluations = 89 1647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49222 | 0.49222 | 0.49222 | 0.0 | 77.08 Neigh | 0.057032 | 0.057032 | 0.057032 | 0.0 | 8.93 Comm | 0.023673 | 0.023673 | 0.023673 | 0.0 | 3.71 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.13 Other | | 0.06484 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 146 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 : 822605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822605 -529.81594 -529.81594 -3865.7352 501.86522 -3033.5017 -9065.569 -529.81594 0 822700 -529.81594 -529.81594 -7774.2182 -4147.9764 -1354.0289 -17820.649 -529.81594 0 822800 -529.81595 -529.81595 -4820.1377 -1936.2776 -1283.2013 -11240.934 -529.81595 0 822885 -529.81596 -529.81596 -4787.0939 -1923.6962 -1274.6295 -11162.956 -529.81596 0 Loop time of 2.52791 on 1 procs for 280 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.815937617 -529.815958993 -529.815958993 Force two-norm initial, final = 8.06534 9.28351 Force max component initial, final = 7.156 8.81162 Final line search alpha, max atom move = 1.38533e-07 1.2207e-06 Iterations, force evaluations = 280 5490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9761 | 1.9761 | 1.9761 | 0.0 | 78.17 Neigh | 0.19898 | 0.19898 | 0.19898 | 0.0 | 7.87 Comm | 0.086079 | 0.086079 | 0.086079 | 0.0 | 3.41 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.0026953 | 0.0026953 | 0.0026953 | 0.0 | 0.11 Other | | 0.264 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 465 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 : 822885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822885 -521.1961 -521.1961 -9368580.5 -4855700.5 -1803468.6 -21446572 -521.1961 0 822900 -527.09523 -527.09523 529381.58 431962.66 37282.83 1118899.2 -527.09523 0 823000 -527.1148 -527.1148 -6966.7171 -4467.4612 -11690.962 -4741.7278 -527.1148 0 823100 -527.11483 -527.11483 -83263.599 -38298.946 -37360.062 -174131.79 -527.11483 0 823200 -527.11494 -527.11494 -71267.45 -38739.972 -27005.374 -148057 -527.11494 0 823300 -527.115 -527.115 -9679.1487 -3371.8095 -15010.322 -10655.315 -527.115 0 823400 -527.11506 -527.11506 -2798.8985 -5188.2206 -7373.2212 4164.7464 -527.11506 0 823463 -527.1151 -527.1151 -14843.118 -19897.727 -1221.9839 -23409.645 -527.1151 0 Loop time of 3.97593 on 1 procs for 578 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.19610331 -527.115102992 -527.115102992 Force two-norm initial, final = 18315.8 25.64 Force max component initial, final = 16929.1 18.4787 Final line search alpha, max atom move = 1.32118e-07 2.44136e-06 Iterations, force evaluations = 578 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1333 | 3.1333 | 3.1333 | 0.0 | 78.81 Neigh | 0.28128 | 0.28128 | 0.28128 | 0.0 | 7.07 Comm | 0.15562 | 0.15562 | 0.15562 | 0.0 | 3.91 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.0051191 | 0.0051191 | 0.0051191 | 0.0 | 0.13 Other | | 0.4004 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 719 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 : 823463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823463 -529.74518 -529.74518 -4349.33 -16911.74 14654.553 -10790.804 -529.74518 0 823500 -529.74518 -529.74518 17246.994 6917.9877 7431.9842 37391.009 -529.74518 0 823600 -529.74536 -529.74536 -1980.561 -1689.4132 697.80141 -4950.0712 -529.74536 0 823700 -529.74536 -529.74536 -234.15918 -2560.0919 2916.9488 -1059.3344 -529.74536 0 823713 -529.74536 -529.74536 -636.97959 -1087.5903 1160.5382 -1983.8867 -529.74536 0 Loop time of 1.7633 on 1 procs for 250 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.74517984 -529.745360983 -529.745360983 Force two-norm initial, final = 20.7532 3.05475 Force max component initial, final = 13.3487 1.566 Final line search alpha, max atom move = 3.89693e-07 6.10259e-07 Iterations, force evaluations = 250 4731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3998 | 1.3998 | 1.3998 | 0.0 | 79.39 Neigh | 0.11664 | 0.11664 | 0.11664 | 0.0 | 6.61 Comm | 0.062921 | 0.062921 | 0.062921 | 0.0 | 3.57 Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.00 Modify | 0.0022426 | 0.0022426 | 0.0022426 | 0.0 | 0.13 Other | | 0.1816 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 299 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 : 823713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823713 -529.67427 -529.67427 -149.50402 -606.34882 1223.5094 -1065.6727 -529.67427 0 823800 -529.67427 -529.67427 -693.23142 -718.03872 978.31475 -2339.9703 -529.67427 0 823900 -529.67427 -529.67427 973.08287 1943.5575 -447.82908 1423.5202 -529.67427 0 824000 -529.67428 -529.67428 -4822.6773 -1844.6256 -1182.3956 -11441.011 -529.67428 0 824004 -529.67428 -529.67428 -4822.6705 -1844.6226 -1182.3932 -11440.996 -529.67428 0 Loop time of 2.21671 on 1 procs for 291 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.674269928 -529.674283839 -529.674283839 Force two-norm initial, final = 2.56594 9.40609 Force max component initial, final = 1.05886 9.03099 Final line search alpha, max atom move = 1.35168e-07 1.2207e-06 Iterations, force evaluations = 291 5473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7058 | 1.7058 | 1.7058 | 0.0 | 76.95 Neigh | 0.16889 | 0.16889 | 0.16889 | 0.0 | 7.62 Comm | 0.096791 | 0.096791 | 0.096791 | 0.0 | 4.37 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.0027323 | 0.0027323 | 0.0027323 | 0.0 | 0.12 Other | | 0.2424 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 398 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 : 824004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824004 -529.582 -529.582 -4265.7524 -1377.9966 -1042.1689 -10377.092 -529.582 0 824100 -529.58201 -529.58201 -4781.6366 -1774.2752 -1049.2121 -11521.423 -529.58201 0 824200 -529.58206 -529.58206 -75267.839 -22218.82 -36558.946 -167025.75 -529.58206 0 824300 -529.58208 -529.58208 -600.95998 240.47638 56.977882 -2100.3342 -529.58208 0 824384 -529.58208 -529.58208 -18902.31 -7899.2914 -6197.147 -42610.491 -529.58208 0 Loop time of 3.31978 on 1 procs for 380 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.582004259 -529.582078392 -529.582078392 Force two-norm initial, final = 8.5022 37.1826 Force max component initial, final = 8.19118 33.6365 Final line search alpha, max atom move = 7.25821e-08 2.44141e-06 Iterations, force evaluations = 380 7129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5944 | 2.5944 | 2.5944 | 0.0 | 78.15 Neigh | 0.25452 | 0.25452 | 0.25452 | 0.0 | 7.67 Comm | 0.10418 | 0.10418 | 0.10418 | 0.0 | 3.14 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.0036941 | 0.0036941 | 0.0036941 | 0.0 | 0.11 Other | | 0.3629 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3477 ave 3477 max 3477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 550 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 : 824384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824384 -529.47143 -529.47143 -18442.436 -7642.3152 -6086.2899 -41598.704 -529.47143 0 824400 -529.47143 -529.47143 -4008.6549 -1477.336 -893.71279 -9654.9158 -529.47143 0 824500 -529.47143 -529.47143 -4906.9044 -1877.9546 -1199.6336 -11643.125 -529.47143 0 824600 -529.47144 -529.47144 -625.3104 79.297825 202.39337 -2157.6224 -529.47144 0 824700 -529.47144 -529.47144 -4921.8226 -1895.9365 -1199.1495 -11670.382 -529.47144 0 824800 -529.47144 -529.47144 -2626.1958 -834.55785 -458.14125 -6585.8883 -529.47144 0 824886 -529.47144 -529.47144 1226.5436 931.6527 801.85288 1946.1253 -529.47144 0 Loop time of 4.81529 on 1 procs for 502 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.471432678 -529.471436644 -529.471436649 Force two-norm initial, final = 36.4094 1.94387 Force max component initial, final = 32.8375 1.53625 Final line search alpha, max atom move = 6.58155e-06 1.01109e-05 Iterations, force evaluations = 502 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7029 | 3.7029 | 3.7029 | 0.0 | 76.90 Neigh | 0.42796 | 0.42796 | 0.42796 | 0.0 | 8.89 Comm | 0.18607 | 0.18607 | 0.18607 | 0.0 | 3.86 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.0051005 | 0.0051005 | 0.0051005 | 0.0 | 0.11 Other | | 0.4932 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 884 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 : 824886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824886 -529.34245 -529.34245 1483.8412 802.35463 798.46323 2850.7058 -529.34245 0 824900 -529.34246 -529.34246 -1239.0688 -2130.3886 1690.4086 -3277.2264 -529.34246 0 824980 -529.34246 -529.34246 -1083.3163 -298.69679 -122.0369 -2829.2152 -529.34246 0 Loop time of 0.734163 on 1 procs for 94 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 = -529.342454709 -529.342455889 -529.342455889 Force two-norm initial, final = 2.47263 2.36373 Force max component initial, final = 2.25031 2.23335 Final line search alpha, max atom move = 2.73288e-07 6.10349e-07 Iterations, force evaluations = 94 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58167 | 0.58167 | 0.58167 | 0.0 | 79.23 Neigh | 0.053904 | 0.053904 | 0.053904 | 0.0 | 7.34 Comm | 0.025366 | 0.025366 | 0.025366 | 0.0 | 3.46 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.13 Other | | 0.07228 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 140 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 : 824980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824980 -530.71885 -530.71885 -1548866.8 -2457592.5 -1204728.5 -984279.37 -530.71885 0 825000 -530.93461 -530.93461 -2366358.4 -1802825 -895117.62 -4401132.7 -530.93461 0 825100 -531.08242 -531.08242 -410291.81 -363374.89 -188943.97 -678556.56 -531.08242 0 825200 -531.08372 -531.08372 -129725.41 -87031.447 -52100.042 -250044.75 -531.08372 0 825300 -531.08707 -531.08707 -56599.017 -7938.941 -18789.906 -143068.2 -531.08707 0 825400 -531.11203 -531.11203 -64759.624 20299.627 -13770.525 -200807.98 -531.11203 0 825500 -531.11458 -531.11458 -70654.202 -28158.536 -26134.003 -157670.07 -531.11458 0 825597 -531.11526 -531.11526 -45755.347 46803.427 -3906.6839 -180162.79 -531.11526 0 Loop time of 3.87042 on 1 procs for 617 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.718850266 -531.115237118 -531.11526231 Force two-norm initial, final = 2665.62 158.119 Force max component initial, final = 1940 142.191 Final line search alpha, max atom move = 2.04454e-08 2.90715e-06 Iterations, force evaluations = 617 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0239 | 3.0239 | 3.0239 | 0.0 | 78.13 Neigh | 0.31216 | 0.31216 | 0.31216 | 0.0 | 8.07 Comm | 0.13922 | 0.13922 | 0.13922 | 0.0 | 3.60 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.00 Modify | 0.0050211 | 0.0050211 | 0.0050211 | 0.0 | 0.13 Other | | 0.39 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 794 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 : 825597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825597 -529.03819 -529.03819 -95065.719 -32237.528 -42588.366 -210371.26 -529.03819 0 825600 -529.0382 -529.0382 -74079.833 -22670.553 -35669.924 -163899.02 -529.0382 0 825700 -529.0382 -529.0382 -860.08142 128.1381 -725.78401 -1982.5984 -529.0382 0 825800 -529.0382 -529.0382 -4731.9758 -517.3269 -3165.1072 -10513.493 -529.0382 0 825900 -529.0382 -529.0382 -1025.7594 -1937.0115 1282.7799 -2423.0466 -529.0382 0 825935 -529.0382 -529.0382 -4795.4261 -668.59273 -3059.2868 -10658.399 -529.0382 0 Loop time of 2.56778 on 1 procs for 338 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 = -529.038192252 -529.038202989 -529.038202989 Force two-norm initial, final = 174.87 9.2286 Force max component initial, final = 166.038 8.41229 Final line search alpha, max atom move = 1.45109e-07 1.2207e-06 Iterations, force evaluations = 338 6644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9973 | 1.9973 | 1.9973 | 0.0 | 77.79 Neigh | 0.21305 | 0.21305 | 0.21305 | 0.0 | 8.30 Comm | 0.092938 | 0.092938 | 0.092938 | 0.0 | 3.62 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.0033262 | 0.0033262 | 0.0033262 | 0.0 | 0.13 Other | | 0.261 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 545 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 : 825935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825935 -528.87541 -528.87541 -4455.7972 -1003.3563 -2905.1292 -9458.9062 -528.87541 0 826000 -528.87541 -528.87541 136.57518 -601.07968 375.6084 635.19681 -528.87541 0 826100 -528.87542 -528.87542 -20979.704 -14425.111 -2226.8758 -46287.123 -528.87542 0 826164 -528.87542 -528.87542 -1167.9531 -1128.8291 -120.94606 -2254.0842 -528.87542 0 Loop time of 1.70048 on 1 procs for 229 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 = -528.875414317 -528.875420184 -528.875420184 Force two-norm initial, final = 8.40442 2.47266 Force max component initial, final = 7.46557 1.77907 Final line search alpha, max atom move = 3.43074e-07 6.10351e-07 Iterations, force evaluations = 229 4448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3289 | 1.3289 | 1.3289 | 0.0 | 78.15 Neigh | 0.13655 | 0.13655 | 0.13655 | 0.0 | 8.03 Comm | 0.061961 | 0.061961 | 0.061961 | 0.0 | 3.64 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.0021448 | 0.0021448 | 0.0021448 | 0.0 | 0.13 Other | | 0.1709 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 348 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 : 826164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826164 -528.71543 -528.71543 -769.54003 -1416.0933 92.772948 -985.29972 -528.71543 0 826200 -528.71543 -528.71543 -3524.5774 507.22889 -4077.2437 -7003.7173 -528.71543 0 826300 -528.71544 -528.71544 -2344.9735 -2783.7364 219.11012 -4470.2942 -528.71544 0 826400 -528.71544 -528.71544 -2751.7874 1452.6871 -4455.4511 -5252.5983 -528.71544 0 826500 -528.71545 -528.71545 -3453.3182 727.6979 -4265.6175 -6822.035 -528.71545 0 826559 -528.71545 -528.71545 -864.79738 -605.0361 -804.83412 -1184.5219 -528.71545 0 Loop time of 3.04929 on 1 procs for 395 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 = -528.71543339 -528.715446021 -528.715446021 Force two-norm initial, final = 2.25642 2.19116 Force max component initial, final = 1.11767 0.934897 Final line search alpha, max atom move = 6.5285e-07 6.10348e-07 Iterations, force evaluations = 395 7831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4144 | 2.4144 | 2.4144 | 0.0 | 79.18 Neigh | 0.19581 | 0.19581 | 0.19581 | 0.0 | 6.42 Comm | 0.10711 | 0.10711 | 0.10711 | 0.0 | 3.51 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.0039358 | 0.0039358 | 0.0039358 | 0.0 | 0.13 Other | | 0.328 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 484 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 : 826559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826559 -528.56642 -528.56642 -423.7735 -791.10574 -563.62961 83.414852 -528.56642 0 826600 -528.56649 -528.56649 65542.311 83007.781 -32942.692 146561.84 -528.56649 0 826700 -528.56657 -528.56657 -22054.785 -5446.1406 -12829.259 -47888.955 -528.56657 0 826727 -528.56657 -528.56657 -3850.0874 -1691.1444 -2203.5567 -7655.5612 -528.56657 0 Loop time of 1.2326 on 1 procs for 168 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 = -528.566419513 -528.566573732 -528.566573732 Force two-norm initial, final = 2.29455 7.08086 Force max component initial, final = 0.753605 6.04207 Final line search alpha, max atom move = 2.02034e-07 1.2207e-06 Iterations, force evaluations = 168 3153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97309 | 0.97309 | 0.97309 | 0.0 | 78.95 Neigh | 0.087029 | 0.087029 | 0.087029 | 0.0 | 7.06 Comm | 0.043901 | 0.043901 | 0.043901 | 0.0 | 3.56 Output | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.00 Modify | 0.0016537 | 0.0016537 | 0.0016537 | 0.0 | 0.13 Other | | 0.1269 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 209 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 : 826727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826727 -528.43681 -528.43681 -3392.9993 -1718.7353 -1990.4068 -6469.8558 -528.43681 0 826800 -528.43681 -528.43681 -1116.6911 153.2446 -2170.6058 -1332.7122 -528.43681 0 826900 -528.43704 -528.43704 -15377.824 -20334.786 7757.4063 -33556.094 -528.43704 0 827000 -528.43793 -528.43793 -4120.6471 -2433.332 -1425.06 -8503.5494 -528.43793 0 827100 -528.43798 -528.43798 -18241.045 -1307.2978 -14332.161 -39083.676 -528.43798 0 827200 -528.43799 -528.43799 -17708.061 -11876.036 -2507.19 -38740.956 -528.43799 0 827244 -528.438 -528.438 3074.7995 981.00969 832.84307 7410.5457 -528.438 0 Loop time of 5.58052 on 1 procs for 517 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.436806374 -528.437997499 -528.43799755 Force two-norm initial, final = 6.38264 6.51668 Force max component initial, final = 5.10631 5.8478 Final line search alpha, max atom move = 1.14878e-06 6.71785e-06 Iterations, force evaluations = 517 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4952 | 4.4952 | 4.4952 | 0.0 | 80.55 Neigh | 0.35362 | 0.35362 | 0.35362 | 0.0 | 6.34 Comm | 0.16978 | 0.16978 | 0.16978 | 0.0 | 3.04 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.0052631 | 0.0052631 | 0.0052631 | 0.0 | 0.09 Other | | 0.5565 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 638 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 : 827244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827244 -528.33533 -528.33533 3508.8376 1145.1887 954.14753 8427.1767 -528.33533 0 827300 -528.33533 -528.33533 -20237.106 -9584.1935 -6967.0707 -44160.053 -528.33533 0 827400 -528.33534 -528.33534 -3547.4731 -1684.1202 -1767.5571 -7190.742 -528.33534 0 827500 -528.33535 -528.33535 -32183.844 -15066.677 -10862.264 -70622.591 -528.33535 0 827600 -528.33536 -528.33536 882.89734 84.979164 -43.287439 2607.0003 -528.33536 0 827700 -528.33536 -528.33536 -5389.0761 -2789.9495 -2092.4052 -11284.874 -528.33536 0 827746 -528.33537 -528.33537 -9469.5868 -4660.3734 -3425.4443 -20322.943 -528.33537 0 Loop time of 4.34609 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 = max force evaluations Energy initial, next-to-last, final = -528.335325076 -528.335368955 -528.335368989 Force two-norm initial, final = 7.37114 17.7551 Force max component initial, final = 6.65044 16.0381 Final line search alpha, max atom move = 1.84706e-08 2.96234e-07 Iterations, force evaluations = 502 10021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3139 | 3.3139 | 3.3139 | 0.0 | 76.25 Neigh | 0.4132 | 0.4132 | 0.4132 | 0.0 | 9.51 Comm | 0.16069 | 0.16069 | 0.16069 | 0.0 | 3.70 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.00 Modify | 0.0057535 | 0.0057535 | 0.0057535 | 0.0 | 0.13 Other | | 0.4524 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 959 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 : 827746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827746 -528.26535 -528.26535 -9124.1715 -4395.9213 -3409.374 -19567.219 -528.26535 0 827800 -528.26536 -528.26536 -5093.8146 -2629.3938 -2008.3978 -10643.652 -528.26536 0 827900 -528.26558 -528.26558 -5110.5747 -2181.2088 -2442.723 -10707.792 -528.26558 0 828000 -528.26747 -528.26747 41.601543 -924.43741 664.90071 384.34132 -528.26747 0 828100 -528.26749 -528.26749 1847.346 1062.7577 89.264632 4390.0158 -528.26749 0 828200 -528.26829 -528.26829 -8498.06 -5369.7277 -1752.6121 -18371.84 -528.26829 0 828229 -528.2683 -528.2683 -4430.8921 -1612.9979 -2094.1627 -9585.5158 -528.2683 0 Loop time of 3.93131 on 1 procs for 483 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 = -528.265353641 -528.268295275 -528.268295275 Force two-norm initial, final = 17.2081 8.72584 Force max component initial, final = 15.4418 7.56354 Final line search alpha, max atom move = 1.61393e-07 1.2207e-06 Iterations, force evaluations = 483 9255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0719 | 3.0719 | 3.0719 | 0.0 | 78.14 Neigh | 0.29939 | 0.29939 | 0.29939 | 0.0 | 7.62 Comm | 0.14185 | 0.14185 | 0.14185 | 0.0 | 3.61 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.0053501 | 0.0053501 | 0.0053501 | 0.0 | 0.14 Other | | 0.4127 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 693 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 : 828229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828229 -528.2319 -528.2319 -4281.5274 -1535.5229 -2115.2037 -9193.8555 -528.2319 0 828300 -528.23193 -528.23193 -88205.45 -44128.747 -25172.66 -195314.94 -528.23193 0 828400 -528.23199 -528.23199 -17046.184 -11877.929 -1981.9298 -37278.693 -528.23199 0 828437 -528.232 -528.232 -4948.4746 -2318.0293 -1856.5774 -10670.817 -528.232 0 Loop time of 1.6901 on 1 procs for 208 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.231901645 -528.231997889 -528.231997889 Force two-norm initial, final = 8.4935 9.64661 Force max component initial, final = 7.25515 8.42064 Final line search alpha, max atom move = 1.44966e-07 1.2207e-06 Iterations, force evaluations = 208 3931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3076 | 1.3076 | 1.3076 | 0.0 | 77.37 Neigh | 0.13962 | 0.13962 | 0.13962 | 0.0 | 8.26 Comm | 0.061892 | 0.061892 | 0.061892 | 0.0 | 3.66 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.002234 | 0.002234 | 0.002234 | 0.0 | 0.13 Other | | 0.1787 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 319 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 : 828437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828437 -510.45672 -510.45672 -2070968.5 -3480712.5 -1697712.7 -1034480.2 -510.45672 0 828500 -519.79553 -519.79553 -5825.1112 -75468.945 66425.958 -8432.3469 -519.79553 0 828542 -519.79597 -519.79597 -1049.3928 21563.112 -16281.513 -8429.7769 -519.79597 0 Loop time of 0.613538 on 1 procs for 105 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -510.45671504 -519.7959745 -519.7959745 Force two-norm initial, final = 6857.1 25.4785 Force max component initial, final = 3302.86 17.1333 Final line search alpha, max atom move = 2.84989e-07 4.88281e-06 Iterations, force evaluations = 105 1619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50436 | 0.50436 | 0.50436 | 0.0 | 82.21 Neigh | 0.01833 | 0.01833 | 0.01833 | 0.0 | 2.99 Comm | 0.021426 | 0.021426 | 0.021426 | 0.0 | 3.49 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.14 Other | | 0.06854 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 47 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828542 -514.2262 -514.2262 -5680.0229 -340.8465 -6174.4147 -10524.807 -514.2262 0 828600 -523.76057 -523.76057 27238.065 31730.681 -8093.5864 58077.101 -523.76057 0 828700 -523.76058 -523.76058 5507.1902 6298.0616 179.12234 10044.387 -523.76058 0 828784 -523.76059 -523.76059 8220.0882 4253.2378 4362.0274 16044.999 -523.76059 0 Loop time of 2.27876 on 1 procs for 242 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.226202631 -523.760589648 -523.760589648 Force two-norm initial, final = 10.1682 14.6071 Force max component initial, final = 8.38523 12.7425 Final line search alpha, max atom move = 9.57974e-08 1.2207e-06 Iterations, force evaluations = 242 5479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7767 | 1.7767 | 1.7767 | 0.0 | 77.97 Neigh | 0.17131 | 0.17131 | 0.17131 | 0.0 | 7.52 Comm | 0.083326 | 0.083326 | 0.083326 | 0.0 | 3.66 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.0030487 | 0.0030487 | 0.0030487 | 0.0 | 0.13 Other | | 0.2443 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 399 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 : 828784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828784 -523.81665 -523.81665 7956.6919 4105.484 4322.6223 15441.969 -523.81665 0 828800 -523.81666 -523.81666 14220.329 6622.165 6750.6959 29288.125 -523.81666 0 828900 -523.81667 -523.81667 8341.3781 4317.9581 4402.4127 16303.763 -523.81667 0 829000 -523.8167 -523.8167 7492.2813 3980.5556 4055.6922 14440.596 -523.8167 0 829100 -523.81671 -523.81671 8749.592 4464.9619 4556.9957 17226.818 -523.81671 0 829200 -523.81672 -523.81672 10557.942 5165.3208 5280.3533 21228.15 -523.81672 0 829216 -523.81672 -523.81672 8242.3388 4265.2422 4351.6544 16110.12 -523.81672 0 Loop time of 3.50786 on 1 procs for 432 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.816654374 -523.816717309 -523.81671737 Force two-norm initial, final = 14.0634 14.7963 Force max component initial, final = 12.2004 12.7284 Final line search alpha, max atom move = 7.16628e-08 9.12154e-07 Iterations, force evaluations = 432 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7809 | 2.7809 | 2.7809 | 0.0 | 79.28 Neigh | 0.25478 | 0.25478 | 0.25478 | 0.0 | 7.26 Comm | 0.12266 | 0.12266 | 0.12266 | 0.0 | 3.50 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.0043573 | 0.0043573 | 0.0043573 | 0.0 | 0.12 Other | | 0.3451 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 681 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 : 829216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829216 -523.90659 -523.90659 7832.0366 4073.739 4220.91 15201.461 -523.90659 0 829255 -523.90659 -523.90659 8167.9603 4231.4835 4325.5058 15946.892 -523.90659 0 Loop time of 0.39128 on 1 procs for 39 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.906587559 -523.906591816 -523.906591816 Force two-norm initial, final = 14.0742 14.5506 Force max component initial, final = 12.0105 12.5995 Final line search alpha, max atom move = 9.68852e-08 1.2207e-06 Iterations, force evaluations = 39 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30946 | 0.30946 | 0.30946 | 0.0 | 79.09 Neigh | 0.038922 | 0.038922 | 0.038922 | 0.0 | 9.95 Comm | 0.011344 | 0.011344 | 0.011344 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.10 Other | | 0.03115 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 64 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 : 829255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829255 -524.02689 -524.02689 7714.2302 4215.9597 4088.9521 14837.779 -524.02689 0 829300 -524.0269 -524.0269 -1914.8603 365.90172 331.25868 -6441.7412 -524.0269 0 829400 -524.02691 -524.02691 3624.4617 2512.9183 2549.4422 5811.0248 -524.02691 0 829472 -524.02691 -524.02691 3616.5177 2509.8297 2546.2586 5793.4648 -524.02691 0 Loop time of 1.68732 on 1 procs for 217 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 = -524.026892726 -524.02690806 -524.02690806 Force two-norm initial, final = 13.6956 10.2808 Force max component initial, final = 11.7232 4.57738 Final line search alpha, max atom move = 2.66681e-07 1.2207e-06 Iterations, force evaluations = 217 4997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3174 | 1.3174 | 1.3174 | 0.0 | 78.08 Neigh | 0.13968 | 0.13968 | 0.13968 | 0.0 | 8.28 Comm | 0.061503 | 0.061503 | 0.061503 | 0.0 | 3.65 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.0021865 | 0.0021865 | 0.0021865 | 0.0 | 0.13 Other | | 0.1665 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 368 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 : 829472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829472 -523.931 -523.931 -879707.74 -649655.41 2278.2389 -1991746 -523.931 0 829500 -524.11465 -524.11465 -420124.16 -1477960.8 1206877.5 -989289.19 -524.11465 0 829573 -528.65231 -528.65231 -71159.939 -26534.201 -28722.365 -158223.25 -528.65231 0 Loop time of 0.640859 on 1 procs for 101 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.930995088 -528.652312306 -528.652312306 Force two-norm initial, final = 1738.4 130.816 Force max component initial, final = 1573.66 125.001 Final line search alpha, max atom move = 3.90622e-08 4.88281e-06 Iterations, force evaluations = 101 1635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47787 | 0.47787 | 0.47787 | 0.0 | 74.57 Neigh | 0.073059 | 0.073059 | 0.073059 | 0.0 | 11.40 Comm | 0.019886 | 0.019886 | 0.019886 | 0.0 | 3.10 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.11 Other | | 0.06932 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 127 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829573 -528.81304 -528.81304 -71593.77 -26210.61 -29001.473 -159569.23 -528.81304 0 829600 -528.81305 -528.81305 -4960.3076 -1990.9094 -1159.5407 -11730.473 -528.81305 0 829645 -528.81305 -528.81305 -4357.0275 -1581.6328 -1088.0986 -10401.351 -528.81305 0 Loop time of 0.471929 on 1 procs for 72 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.813044524 -528.813052341 -528.813052341 Force two-norm initial, final = 131.607 9.40317 Force max component initial, final = 125.835 8.20241 Final line search alpha, max atom move = 1.48823e-07 1.2207e-06 Iterations, force evaluations = 72 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36497 | 0.36497 | 0.36497 | 0.0 | 77.34 Neigh | 0.042095 | 0.042095 | 0.042095 | 0.0 | 8.92 Comm | 0.017493 | 0.017493 | 0.017493 | 0.0 | 3.71 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.13 Other | | 0.04675 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 120 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829645 -528.98014 -528.98014 -4801.4085 -1217.0502 -1324.1258 -11863.049 -528.98014 0 829700 -528.98014 -528.98014 -4293.9537 -1336.6203 -800.96302 -10744.278 -528.98014 0 829800 -528.98015 -528.98015 -1423.7728 1208.7156 -1070.0291 -4410.0049 -528.98015 0 829900 -528.98015 -528.98015 -3055.4181 -4106.1952 3034.8278 -8094.8868 -528.98015 0 829966 -528.98015 -528.98015 -4615.8667 -1295.1064 -1134.3624 -11418.131 -528.98015 0 Loop time of 2.89678 on 1 procs for 321 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.980141531 -528.980154378 -528.980154378 Force two-norm initial, final = 10.3677 9.52082 Force max component initial, final = 9.35509 9.00429 Final line search alpha, max atom move = 1.35569e-07 1.2207e-06 Iterations, force evaluations = 321 6292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1967 | 2.1967 | 2.1967 | 0.0 | 75.83 Neigh | 0.2465 | 0.2465 | 0.2465 | 0.0 | 8.51 Comm | 0.12818 | 0.12818 | 0.12818 | 0.0 | 4.42 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.0029912 | 0.0029912 | 0.0029912 | 0.0 | 0.10 Other | | 0.3223 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 451 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 : 829966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829966 -529.14483 -529.14483 -5137.4034 -992.81758 -1306.4786 -13112.914 -529.14483 0 830000 -529.14483 -529.14483 1921.035 -3125.956 6477.4682 2411.593 -529.14483 0 830089 -529.14484 -529.14484 -3278.7491 -2424.7819 1476.7375 -8888.2028 -529.14484 0 Loop time of 0.875953 on 1 procs for 123 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -529.144830745 -529.144844772 -529.144844772 Force two-norm initial, final = 10.7623 8.30122 Force max component initial, final = 10.3408 7.00927 Final line search alpha, max atom move = 2.39255e-08 1.677e-07 Iterations, force evaluations = 123 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68565 | 0.68565 | 0.68565 | 0.0 | 78.27 Neigh | 0.076458 | 0.076458 | 0.076458 | 0.0 | 8.73 Comm | 0.030089 | 0.030089 | 0.030089 | 0.0 | 3.43 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.12 Other | | 0.08268 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 172 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830089 -529.29912 -529.29912 -3901.2281 -2248.8606 1376.7247 -10831.548 -529.29912 0 830100 -529.29912 -529.29912 -7942.0528 -2463.3633 -1498.6916 -19864.104 -529.29912 0 830200 -529.29913 -529.29913 1713.916 646.69278 2892.0147 1603.0406 -529.29913 0 830263 -529.29913 -529.29913 -14162.427 3835.0186 -13421.227 -32901.073 -529.29913 0 Loop time of 1.29533 on 1 procs for 174 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.299117613 -529.299134026 -529.299134026 Force two-norm initial, final = 9.58946 34.7437 Force max component initial, final = 8.54178 25.9462 Final line search alpha, max atom move = 9.40948e-08 2.44141e-06 Iterations, force evaluations = 174 3253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.052 | 1.052 | 1.052 | 0.0 | 81.22 Neigh | 0.068667 | 0.068667 | 0.068667 | 0.0 | 5.30 Comm | 0.056054 | 0.056054 | 0.056054 | 0.0 | 4.33 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.0014865 | 0.0014865 | 0.0014865 | 0.0 | 0.11 Other | | 0.1171 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 186 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 : 830263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830263 -529.41713 -529.41713 30019.716 35286.252 -13463.597 68236.493 -529.41713 0 830300 -529.41792 -529.41792 -64573.351 -65241.072 13770.753 -142249.73 -529.41792 0 830400 -529.44466 -529.44466 -745201.9 -126392.15 -489617.1 -1619596.5 -529.44466 0 830500 -529.50857 -529.50857 -1297705.4 -634888.81 -387218.68 -2871008.7 -529.50857 0 830600 -529.51148 -529.51148 -10369.019 -2463.9283 -1741.0545 -26902.075 -529.51148 0 830700 -529.51151 -529.51151 -15842.183 -5747.1766 -3572.7045 -38206.667 -529.51151 0 830763 -529.51152 -529.51152 -2400.4846 404.69579 767.60297 -8373.7527 -529.51152 0 Loop time of 3.91279 on 1 procs for 500 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.417125038 -529.511515357 -529.511515357 Force two-norm initial, final = 70.1297 7.14038 Force max component initial, final = 53.8121 6.60342 Final line search alpha, max atom move = 1.84841e-07 1.22058e-06 Iterations, force evaluations = 500 8725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9426 | 2.9426 | 2.9426 | 0.0 | 75.20 Neigh | 0.39535 | 0.39535 | 0.39535 | 0.0 | 10.10 Comm | 0.14601 | 0.14601 | 0.14601 | 0.0 | 3.73 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.00 Modify | 0.017071 | 0.017071 | 0.017071 | 0.0 | 0.44 Other | | 0.4117 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 858 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 : 830763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830763 -529.62228 -529.62228 201161.96 154215.99 660.85833 448609.02 -529.62228 0 830800 -529.62558 -529.62558 -285306.05 -130733.96 -93670.832 -631513.37 -529.62558 0 830900 -530.60358 -530.60358 -20787.729 -19820.688 7117.9689 -49660.468 -530.60358 0 831000 -530.60373 -530.60373 -83154.449 -8560.7513 -54983.301 -185919.29 -530.60373 0 831100 -530.604 -530.604 -15411.968 7238.4322 -17037.893 -36436.445 -530.604 0 831200 -530.60413 -530.60413 28135.045 17805.841 6918.8967 59680.396 -530.60413 0 831300 -530.60418 -530.60418 -38833.156 -19543.145 -7948.9815 -89007.34 -530.60418 0 831327 -530.6042 -530.6042 -5077.9701 -1302.0699 140.13782 -14071.978 -530.6042 0 Loop time of 4.22952 on 1 procs for 564 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.622278987 -530.604197901 -530.604198358 Force two-norm initial, final = 391.32 12.7371 Force max component initial, final = 353.785 11.0982 Final line search alpha, max atom move = 2.75125e-08 3.05338e-07 Iterations, force evaluations = 564 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2284 | 3.2284 | 3.2284 | 0.0 | 76.33 Neigh | 0.32609 | 0.32609 | 0.32609 | 0.0 | 7.71 Comm | 0.15887 | 0.15887 | 0.15887 | 0.0 | 3.76 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.0045998 | 0.0045998 | 0.0045998 | 0.0 | 0.11 Other | | 0.5115 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 757 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 : 831327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831327 -529.65165 -529.65165 5909.4273 7107.7575 136.96042 10483.564 -529.65165 0 831383 -529.65165 -529.65165 -3155.9505 -70.308434 278.06825 -9675.6113 -529.65165 0 Loop time of 0.50859 on 1 procs for 56 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.651647906 -529.651649579 -529.651649579 Force two-norm initial, final = 10.3005 7.83063 Force max component initial, final = 8.26894 7.63167 Final line search alpha, max atom move = 1.59952e-07 1.2207e-06 Iterations, force evaluations = 56 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40109 | 0.40109 | 0.40109 | 0.0 | 78.86 Neigh | 0.035618 | 0.035618 | 0.035618 | 0.0 | 7.00 Comm | 0.015181 | 0.015181 | 0.015181 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.10 Other | | 0.05618 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 98 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 : 831383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831383 -529.7304 -529.7304 -3830.6471 -640.18154 179.88547 -11031.645 -529.7304 0 831400 -529.7304 -529.7304 2145.94 2313.4656 1904.3738 2219.9808 -529.7304 0 831500 -529.73049 -529.73049 -46557.45 -72528.291 40236.282 -107380.34 -529.73049 0 831600 -529.73079 -529.73079 -132.02834 1153.5319 802.19026 -2351.8071 -529.73079 0 831700 -529.7308 -529.7308 278.71085 1352.6278 921.75931 -1438.2545 -529.7308 0 831764 -529.7308 -529.7308 -3010.3658 -227.42844 -80.148043 -8723.521 -529.7308 0 Loop time of 2.57905 on 1 procs for 381 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 = -529.730403508 -529.730798791 -529.730798791 Force two-norm initial, final = 8.93676 7.88337 Force max component initial, final = 8.70124 6.88176 Final line search alpha, max atom move = 1.77382e-07 1.2207e-06 Iterations, force evaluations = 381 7364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0224 | 2.0224 | 2.0224 | 0.0 | 78.42 Neigh | 0.20692 | 0.20692 | 0.20692 | 0.0 | 8.02 Comm | 0.09283 | 0.09283 | 0.09283 | 0.0 | 3.60 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.00 Modify | 0.0032237 | 0.0032237 | 0.0032237 | 0.0 | 0.12 Other | | 0.2535 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 590 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 : 831764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831764 -529.78732 -529.78732 -3489.2822 -726.92835 -67.100963 -9673.8173 -529.78732 0 831800 -529.78732 -529.78732 -3767.5443 -782.24812 -228.77542 -10291.609 -529.78732 0 831900 -529.78733 -529.78733 -9.0569377 938.54557 999.52897 -1965.2453 -529.78733 0 832000 -529.78734 -529.78734 -18389.844 -6783.8354 -5682.9389 -42702.757 -529.78734 0 832100 -529.78738 -529.78738 8892.5968 6987.5256 1981.0991 17709.166 -529.78738 0 832200 -529.78739 -529.78739 -1589.4379 294.52635 349.80694 -5412.6469 -529.78739 0 832277 -529.78739 -529.78739 -4175.8938 -1010.0884 -384.58487 -11133.008 -529.78739 0 Loop time of 3.48789 on 1 procs for 513 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.787321772 -529.787388841 -529.787388872 Force two-norm initial, final = 8.60338 9.14042 Force max component initial, final = 7.63117 8.78244 Final line search alpha, max atom move = 8.79394e-08 7.72322e-07 Iterations, force evaluations = 513 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7051 | 2.7051 | 2.7051 | 0.0 | 77.56 Neigh | 0.29478 | 0.29478 | 0.29478 | 0.0 | 8.45 Comm | 0.1296 | 0.1296 | 0.1296 | 0.0 | 3.72 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.0045278 | 0.0045278 | 0.0045278 | 0.0 | 0.13 Other | | 0.3537 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 846 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 : 832277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832277 -529.82031 -529.82031 -4456.0998 -1422.2701 -264.49294 -11681.536 -529.82031 0 832300 -529.82031 -529.82031 -3518.6304 -701.75671 -244.978 -9609.1565 -529.82031 0 832400 -529.82034 -529.82034 -294.67395 3.5381851 1514.0844 -2401.6444 -529.82034 0 832500 -529.82035 -529.82035 -13393.235 -5284.5304 -3457.6669 -31437.507 -529.82035 0 832600 -529.82035 -529.82035 -3856.6932 -910.38887 -343.61035 -10316.08 -529.82035 0 832700 -529.82035 -529.82035 -12100.968 -4692.8398 -3037.4373 -28572.626 -529.82035 0 832790 -529.82036 -529.82036 -7463.5804 -2566.6032 -1522.0853 -18302.053 -529.82036 0 Loop time of 3.4194 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.820311127 -529.820355183 -529.820355336 Force two-norm initial, final = 9.60995 14.9122 Force max component initial, final = 9.2151 14.4379 Final line search alpha, max atom move = 8.39794e-08 1.21249e-06 Iterations, force evaluations = 513 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.651 | 2.651 | 2.651 | 0.0 | 77.53 Neigh | 0.29442 | 0.29442 | 0.29442 | 0.0 | 8.61 Comm | 0.12677 | 0.12677 | 0.12677 | 0.0 | 3.71 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.00 Modify | 0.004442 | 0.004442 | 0.004442 | 0.0 | 0.13 Other | | 0.3427 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 851 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 : 832790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832790 -529.83071 -529.83071 -7556.8731 -2877.2006 -1315.1934 -18478.225 -529.83071 0 832800 -529.83071 -529.83071 2066.2347 1558.3638 1807.35 2832.9903 -529.83071 0 832842 -529.83071 -529.83071 -19879.16 -8347.1545 -5528.3345 -45761.991 -529.83071 0 Loop time of 0.355024 on 1 procs for 52 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 = -529.830706164 -529.830707005 -529.830707005 Force two-norm initial, final = 15.0746 37.5356 Force max component initial, final = 14.5769 36.1002 Final line search alpha, max atom move = 6.76287e-08 2.44141e-06 Iterations, force evaluations = 52 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26625 | 0.26625 | 0.26625 | 0.0 | 75.00 Neigh | 0.039777 | 0.039777 | 0.039777 | 0.0 | 11.20 Comm | 0.013581 | 0.013581 | 0.013581 | 0.0 | 3.83 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.12 Other | | 0.03497 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 110 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 : 832842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832842 -529.82211 -529.82211 -19791.131 -8515.414 -5255.5527 -45602.426 -529.82211 0 832900 -529.82212 -529.82212 -1643.2086 2067.8556 -1774.6831 -5222.7984 -529.82212 0 833000 -529.82233 -529.82233 1607.6326 183.37012 2628.1657 2011.3621 -529.82233 0 833100 -529.82234 -529.82234 -5564.1496 -1171.4328 -1636.2368 -13884.779 -529.82234 0 833200 -529.82234 -529.82234 -2444.8867 1329.5818 -1728.3358 -6935.9061 -529.82234 0 833300 -529.82234 -529.82234 -3234.9198 619.479 -1629.1778 -8695.0606 -529.82234 0 833360 -529.82235 -529.82235 -3035.1381 905.35088 -1768.1141 -8242.6509 -529.82235 0 Loop time of 3.43641 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 = max force evaluations Energy initial, next-to-last, final = -529.822108578 -529.822346618 -529.822346619 Force two-norm initial, final = 37.412 7.24576 Force max component initial, final = 35.9743 6.50278 Final line search alpha, max atom move = 1.8358e-07 1.19378e-06 Iterations, force evaluations = 518 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6856 | 2.6856 | 2.6856 | 0.0 | 78.15 Neigh | 0.27146 | 0.27146 | 0.27146 | 0.0 | 7.90 Comm | 0.1269 | 0.1269 | 0.1269 | 0.0 | 3.69 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.00 Modify | 0.0045235 | 0.0045235 | 0.0045235 | 0.0 | 0.13 Other | | 0.3479 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 756 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 : 833360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833360 -529.80089 -529.80089 -2760.7659 949.66091 -1447.0608 -7784.8978 -529.80089 0 833400 -529.80089 -529.80089 -3418.957 -2652.8674 1766.6773 -9370.6809 -529.80089 0 833500 -529.8009 -529.8009 -3943.1093 -1175.4829 -193.07049 -10460.774 -529.8009 0 833600 -529.80091 -529.80091 -4440.0507 -1131.5648 -642.98455 -11545.603 -529.80091 0 833700 -529.80091 -529.80091 -3966.3241 -1514.8089 131.74933 -10515.913 -529.80091 0 833800 -529.80091 -529.80091 -3156.0081 2857.9206 -3756.7283 -8569.2164 -529.80091 0 833869 -529.80092 -529.80092 7947.4952 4937.0701 2996.026 15909.39 -529.80092 0 Loop time of 3.36574 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 = max force evaluations Energy initial, next-to-last, final = -529.800892351 -529.800916513 -529.800916584 Force two-norm initial, final = 6.85473 13.8349 Force max component initial, final = 6.14155 12.5511 Final line search alpha, max atom move = 1.5348e-07 1.92634e-06 Iterations, force evaluations = 509 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6088 | 2.6088 | 2.6088 | 0.0 | 77.51 Neigh | 0.29421 | 0.29421 | 0.29421 | 0.0 | 8.74 Comm | 0.12468 | 0.12468 | 0.12468 | 0.0 | 3.70 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.0043409 | 0.0043409 | 0.0043409 | 0.0 | 0.13 Other | | 0.3336 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 856 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833869 -529.7747 -529.7747 8407.687 5256.4146 3347.7286 16618.918 -529.7747 0 833900 -529.7747 -529.7747 -3907.009 -167.25258 -907.91202 -10645.862 -529.7747 0 834000 -529.77476 -529.77476 -3363.3697 -2434.6431 1821.1674 -9476.6335 -529.77476 0 834100 -529.77476 -529.77476 -19725.172 -8095.3459 -5448.1419 -45632.027 -529.77476 0 834164 -529.77477 -529.77477 -3622.4391 -108.03562 -813.4343 -9945.8473 -529.77477 0 Loop time of 2.00933 on 1 procs for 295 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 = -529.774700571 -529.774769442 -529.774769442 Force two-norm initial, final = 14.4456 8.19544 Force max component initial, final = 13.1108 7.84656 Final line search alpha, max atom move = 1.55571e-07 1.2207e-06 Iterations, force evaluations = 295 5750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5506 | 1.5506 | 1.5506 | 0.0 | 77.17 Neigh | 0.1775 | 0.1775 | 0.1775 | 0.0 | 8.83 Comm | 0.073288 | 0.073288 | 0.073288 | 0.0 | 3.65 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.0025516 | 0.0025516 | 0.0025516 | 0.0 | 0.13 Other | | 0.2053 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 488 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 : 834164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834164 -529.75193 -529.75193 -3051.641 389.06073 -463.16517 -9080.8185 -529.75193 0 834200 -529.75194 -529.75194 -15062.718 2140.4055 -11925.462 -35403.097 -529.75194 0 834300 -529.75194 -529.75194 8329.2688 6384.3666 2445.4634 16157.976 -529.75194 0 834400 -529.75195 -529.75195 13577.8 7817.1551 5159.9763 27756.268 -529.75195 0 834500 -529.75195 -529.75195 -3605.3586 -1244.5261 763.22163 -10334.771 -529.75195 0 834600 -529.75196 -529.75196 -19647.397 -9163.3068 -3909.3538 -45869.532 -529.75196 0 834671 -529.75196 -529.75196 -2310.8697 -2171.2132 2751.1833 -7512.5792 -529.75196 0 Loop time of 3.5094 on 1 procs for 507 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.751933583 -529.751964139 -529.751964139 Force two-norm initial, final = 7.496 6.99655 Force max component initial, final = 7.16407 5.92692 Final line search alpha, max atom move = 2.05938e-07 1.22058e-06 Iterations, force evaluations = 507 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7036 | 2.7036 | 2.7036 | 0.0 | 77.04 Neigh | 0.30702 | 0.30702 | 0.30702 | 0.0 | 8.75 Comm | 0.12843 | 0.12843 | 0.12843 | 0.0 | 3.66 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.0044417 | 0.0044417 | 0.0044417 | 0.0 | 0.13 Other | | 0.3658 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 809 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 : 834671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834671 -529.73533 -529.73533 -1866.6381 -1954.5557 3037.3262 -6682.6847 -529.73533 0 834700 -529.73533 -529.73533 -7387.2406 -2206.4811 -1129.7298 -18825.511 -529.73533 0 834800 -529.73574 -529.73574 -11181.619 -3920.5295 -2984.337 -26639.99 -529.73574 0 834890 -529.73574 -529.73574 -3914.4606 -590.45112 -608.59566 -10544.335 -529.73574 0 Loop time of 1.44205 on 1 procs for 219 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.735330834 -529.735742051 -529.735742051 Force two-norm initial, final = 6.45649 8.59389 Force max component initial, final = 5.27218 8.32031 Final line search alpha, max atom move = 1.46713e-07 1.2207e-06 Iterations, force evaluations = 219 4220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1233 | 1.1233 | 1.1233 | 0.0 | 77.89 Neigh | 0.12037 | 0.12037 | 0.12037 | 0.0 | 8.35 Comm | 0.05296 | 0.05296 | 0.05296 | 0.0 | 3.67 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.0018511 | 0.0018511 | 0.0018511 | 0.0 | 0.13 Other | | 0.1435 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 334 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 : 834890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834890 -529.72132 -529.72132 -7654.8399 -9430.3204 -1210.5113 -12323.688 -529.72132 0 834900 -529.72132 -529.72132 -21460.714 -6705.3632 -14773.055 -42903.725 -529.72132 0 834963 -529.72133 -529.72133 -6392.13 -4533.8681 -4893.1454 -9749.3764 -529.72133 0 Loop time of 0.439921 on 1 procs for 73 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.72131522 -529.721332872 -529.721332872 Force two-norm initial, final = 12.5989 10.1674 Force max component initial, final = 9.72399 7.6927 Final line search alpha, max atom move = 1.58683e-07 1.2207e-06 Iterations, force evaluations = 73 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35444 | 0.35444 | 0.35444 | 0.0 | 80.57 Neigh | 0.024208 | 0.024208 | 0.024208 | 0.0 | 5.50 Comm | 0.015606 | 0.015606 | 0.015606 | 0.0 | 3.55 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.13 Other | | 0.04506 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 71 Dangerous builds = 14 All done Total wall time: 1:52:24 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (4.3111 2.48902 117.872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 2 1 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.7954 -514.7954 4206.9349 -138.51823 -138.51823 12897.841 -514.7954 0 100 -515.507 -515.507 -14.425402 91.656971 51.997456 -186.93063 -515.507 0 200 -515.52704 -515.52704 10.322603 -130.92688 166.09812 -4.2034332 -515.52704 0 300 -515.52848 -515.52848 10.289079 24.265521 6.9081192 -0.30640345 -515.52848 0 400 -515.52899 -515.52899 -10.879342 76.573359 -63.319492 -45.891895 -515.52899 0 500 -515.52906 -515.52906 -6.3373175 -7.7719744 -6.3640263 -4.8759516 -515.52906 0 600 -517.5755 -517.5755 1759.7929 152.73956 2378.9873 2747.6518 -517.5755 0 700 -517.57553 -517.57553 -24935.303 -59613.172 2349.5002 -17542.238 -517.57553 0 800 -517.57558 -517.57558 -5106.4655 -15123.208 2306.1831 -2502.3712 -517.57558 0 900 -517.57596 -517.57596 141926.75 314997.62 1815.5505 108967.08 -517.57596 0 961 -517.5763 -517.5763 -1366.8987 -5593.7634 1528.9203 -35.853063 -517.5763 0 Loop time of 3.17888 on 1 procs for 961 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 = -514.795400519 -517.576301523 -517.576301523 Force two-norm initial, final = 11.3308 4.83954 Force max component initial, final = 10.182 4.42835 Final line search alpha, max atom move = 2.75656e-07 1.2207e-06 Iterations, force evaluations = 961 9793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5219 | 2.5219 | 2.5219 | 0.0 | 79.33 Neigh | 0.19602 | 0.19602 | 0.19602 | 0.0 | 6.17 Comm | 0.13254 | 0.13254 | 0.13254 | 0.0 | 4.17 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3283 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 534 Dangerous builds = 238 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961 -515.64685 -515.64685 145.00384 384.07988 1110.9151 -1059.9834 -515.64685 0 1000 -516.04513 -516.04513 870.94672 -1941.801 793.08698 3761.5542 -516.04513 0 1100 -520.13193 -520.13193 -54837.131 -45088.54 -13886.415 -105536.44 -520.13193 0 1200 -520.13288 -520.13288 10620.229 -6757.8789 -778.04728 39396.612 -520.13288 0 1300 -520.13323 -520.13323 -39677.374 -36062.984 -10762.069 -72207.071 -520.13323 0 1400 -520.13507 -520.13507 -46298.668 -39663.519 -11924.546 -87307.938 -520.13507 0 1500 -520.13798 -520.13798 -194465.96 -125624.3 -41156.602 -416616.97 -520.13798 0 1600 -520.13883 -520.13883 -110479.38 -76530.23 -24376.585 -230531.31 -520.13883 0 1700 -520.13942 -520.13942 6268.6845 -8376.7573 -1095.168 28277.979 -520.13942 0 1800 -520.13958 -520.13958 -7863.0721 -16592.111 -3893.9348 -3103.1706 -520.13958 0 1900 -520.13988 -520.13988 -6534.921 -15774.042 -3604.6493 -226.07157 -520.13988 0 2000 -522.1321 -522.1321 -2491.9349 -5987.7653 -479.72395 -1008.3153 -522.1321 0 2100 -522.13224 -522.13224 -649.66216 3597.3418 -8798.101 3251.7727 -522.13224 0 2200 -522.1324 -522.1324 12195.073 1014.036 4094.0732 31477.111 -522.1324 0 2300 -522.13261 -522.13261 6107.676 2026.5785 -1741.4525 18037.902 -522.13261 0 2400 -522.1334 -522.1334 -32732.96 -25865.569 -3927.0056 -68406.306 -522.1334 0 2500 -522.13604 -522.13604 -1409.9296 1715.6146 -6733.0157 787.61248 -522.13604 0 2600 -522.13669 -522.13669 -21929.454 -51.898395 -21121.111 -44615.353 -522.13669 0 2700 -522.13693 -522.13693 -1680.7887 -12950.674 8213.5989 -305.29126 -522.13693 0 2800 -522.18102 -522.18102 -380.82692 5151.594 2696.9807 -8991.0555 -522.18102 0 2900 -522.18116 -522.18116 1417.7201 4302.9069 4921.2103 -4970.9569 -522.18116 0 3000 -522.18124 -522.18124 -468.6583 -7993.4091 15928.696 -9341.2616 -522.18124 0 3100 -522.18127 -522.18127 -29524.219 -2055.1425 -13068.203 -73449.313 -522.18127 0 3121 -522.18129 -522.18129 -26892.984 18153.329 -31603.408 -67228.874 -522.18129 0 Loop time of 15.8049 on 1 procs for 2160 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 = -515.64684684 -522.181291593 -522.181291593 Force two-norm initial, final = 2.25563 63.9042 Force max component initial, final = 0.897179 53.1144 Final line search alpha, max atom move = 4.5965e-08 2.44141e-06 Iterations, force evaluations = 2160 43305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.598 | 12.598 | 12.598 | 0.0 | 79.71 Neigh | 0.92574 | 0.92574 | 0.92574 | 0.0 | 5.86 Comm | 0.58654 | 0.58654 | 0.58654 | 0.0 | 3.71 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.694 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 2403 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 : 3121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3121 -522.18042 -522.18042 -26889.181 18058.416 -31505.861 -67220.098 -522.18042 0 3200 -522.18048 -522.18048 -1164.0529 3988.3803 3115.3898 -10595.929 -522.18048 0 3300 -522.18069 -522.18069 -614.69638 2504.2752 4968.7756 -9317.1399 -522.18069 0 3400 -522.18848 -522.18848 -126877.73 5834.195 -102389.74 -284077.65 -522.18848 0 3500 -522.18859 -522.18859 -6274.3089 769.96609 -1944.4112 -17648.482 -522.18859 0 3592 -522.18861 -522.18861 -4375.5795 5611.1563 -5390.8348 -13347.06 -522.18861 0 Loop time of 3.74673 on 1 procs for 471 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.180420943 -522.188611378 -522.18861158 Force two-norm initial, final = 63.0188 14.2846 Force max component initial, final = 52.6094 10.4605 Final line search alpha, max atom move = 3.03392e-08 3.17362e-07 Iterations, force evaluations = 471 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9757 | 2.9757 | 2.9757 | 0.0 | 79.42 Neigh | 0.23642 | 0.23642 | 0.23642 | 0.0 | 6.31 Comm | 0.13667 | 0.13667 | 0.13667 | 0.0 | 3.65 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.005125 | 0.005125 | 0.005125 | 0.0 | 0.14 Other | | 0.3928 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 606 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 : 3592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3592 -522.18677 -522.18677 -4368.0951 5517.6842 -5292.6709 -13329.299 -522.18677 0 3600 -522.18677 -522.18677 -6135.3287 3806.7541 -4946.8152 -17265.925 -522.18677 0 3662 -522.18679 -522.18679 -6212.5409 2948.8052 -4140.5967 -17445.831 -522.18679 0 Loop time of 0.576623 on 1 procs for 70 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 = -522.186770252 -522.18679078 -522.18679078 Force two-norm initial, final = 14.2307 16.2827 Force max component initial, final = 10.446 13.6721 Final line search alpha, max atom move = 8.92843e-08 1.2207e-06 Iterations, force evaluations = 70 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45505 | 0.45505 | 0.45505 | 0.0 | 78.92 Neigh | 0.040084 | 0.040084 | 0.040084 | 0.0 | 6.95 Comm | 0.021132 | 0.021132 | 0.021132 | 0.0 | 3.66 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.13 Other | | 0.05959 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 100 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 : 3662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3662 -522.18401 -522.18401 -6201.4014 2856.6901 -4041.5574 -17419.337 -522.18401 0 3700 -522.18405 -522.18405 -10127.525 -5208.1909 1060.3005 -26234.686 -522.18405 0 3800 -522.18409 -522.18409 631.50572 2375.9088 1814.4253 -2295.8169 -522.18409 0 3900 -522.18418 -522.18418 -45329.74 -1633.2041 -30465.419 -103890.6 -522.18418 0 3924 -522.18419 -522.18419 -6181.3368 -311.42082 -876.62311 -17355.967 -522.18419 0 Loop time of 2.27156 on 1 procs for 262 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.184012902 -522.1841929 -522.1841929 Force two-norm initial, final = 16.2399 15.7656 Force max component initial, final = 13.6513 13.602 Final line search alpha, max atom move = 8.97444e-08 1.2207e-06 Iterations, force evaluations = 262 5774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.793 | 1.793 | 1.793 | 0.0 | 78.93 Neigh | 0.15034 | 0.15034 | 0.15034 | 0.0 | 6.62 Comm | 0.078355 | 0.078355 | 0.078355 | 0.0 | 3.45 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Modify | 0.0028722 | 0.0028722 | 0.0028722 | 0.0 | 0.13 Other | | 0.2469 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 359 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 : 3924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3924 -522.18052 -522.18052 -6166.5398 -401.78812 -776.82565 -17321.006 -522.18052 0 3986 -522.18056 -522.18056 -4713.069 -2941.996 2943.5451 -14140.756 -522.18056 0 Loop time of 0.509765 on 1 procs for 62 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.180518177 -522.180558202 -522.180558202 Force two-norm initial, final = 15.7401 13.9856 Force max component initial, final = 13.5746 11.0823 Final line search alpha, max atom move = 1.10149e-07 1.2207e-06 Iterations, force evaluations = 62 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40273 | 0.40273 | 0.40273 | 0.0 | 79.00 Neigh | 0.033455 | 0.033455 | 0.033455 | 0.0 | 6.56 Comm | 0.018986 | 0.018986 | 0.018986 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.15 Other | | 0.05385 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 86 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 : 3986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3986 -522.17603 -522.17603 -4694.6049 -3030.2216 3044.0007 -14097.594 -522.17603 0 4000 -522.17603 -522.17603 -525.9455 8128.1659 -5037.8047 -4668.1977 -522.17603 0 4100 -522.17604 -522.17604 -2645.5623 -3597.7872 5237.4924 -9576.3921 -522.17604 0 4200 -522.17607 -522.17607 -1681.7912 -3465.7337 5850.7703 -7430.41 -522.17607 0 4300 -522.17611 -522.17611 -4367.971 -3256.6322 3495.4291 -13342.71 -522.17611 0 4346 -522.17614 -522.17614 -4701.9703 6835.5562 -7068.1927 -13873.274 -522.17614 0 Loop time of 2.93323 on 1 procs for 360 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 = -522.17602759 -522.176137854 -522.176137854 Force two-norm initial, final = 13.9837 15.6484 Force max component initial, final = 11.0485 10.8728 Final line search alpha, max atom move = 1.12271e-07 1.2207e-06 Iterations, force evaluations = 360 7855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2905 | 2.2905 | 2.2905 | 0.0 | 78.09 Neigh | 0.22338 | 0.22338 | 0.22338 | 0.0 | 7.62 Comm | 0.10954 | 0.10954 | 0.10954 | 0.0 | 3.73 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.00 Modify | 0.0039418 | 0.0039418 | 0.0039418 | 0.0 | 0.13 Other | | 0.3058 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 552 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 : 4346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4346 -522.17079 -522.17079 -4679.8194 6749.9073 -6967.1863 -13822.179 -522.17079 0 4400 -522.17098 -522.17098 -5655.5773 -2350.0859 1457.8721 -16074.518 -522.17098 0 4500 -522.17103 -522.17103 -5143.8839 -2818.7353 2320.1434 -14933.06 -522.17103 0 4600 -522.17108 -522.17108 -2582.1933 -3808.0874 5330.7015 -9269.1942 -522.17108 0 4672 -522.17108 -522.17108 -2534.7172 -3796.8771 5356.7955 -9164.0699 -522.17108 0 Loop time of 2.83948 on 1 procs for 326 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.170794584 -522.171077858 -522.171077858 Force two-norm initial, final = 15.5698 11.4161 Force max component initial, final = 10.8328 7.1824 Final line search alpha, max atom move = 1.69958e-07 1.2207e-06 Iterations, force evaluations = 326 7165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2257 | 2.2257 | 2.2257 | 0.0 | 78.38 Neigh | 0.21297 | 0.21297 | 0.21297 | 0.0 | 7.50 Comm | 0.11439 | 0.11439 | 0.11439 | 0.0 | 4.03 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.0037177 | 0.0037177 | 0.0037177 | 0.0 | 0.13 Other | | 0.2827 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 506 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 : 4672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4672 -522.16497 -522.16497 -2508.8479 -3879.4778 5458.2441 -9105.3099 -522.16497 0 4700 -522.16499 -522.16499 -78159.497 -26702.941 -31080.008 -176695.54 -522.16499 0 4800 -522.16504 -522.16504 -6155.2752 -1170.146 -216.82519 -17078.854 -522.16504 0 4900 -522.16575 -522.16575 -3465.7257 -4394.3548 4887.1253 -10889.948 -522.16575 0 5000 -522.16577 -522.16577 -2112.7148 -6157.348 7748.6293 -7929.4258 -522.16577 0 5100 -522.16619 -522.16619 -29650.054 -2936.9384 -17476.98 -68536.242 -522.16619 0 5132 -522.16621 -522.16621 -6865.6177 -156.52467 -2310.5819 -18129.747 -522.16621 0 Loop time of 3.67863 on 1 procs for 460 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.164967215 -522.166211214 -522.166211728 Force two-norm initial, final = 11.4339 16.3954 Force max component initial, final = 7.13637 14.2117 Final line search alpha, max atom move = 3.74983e-08 5.32915e-07 Iterations, force evaluations = 460 10022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9026 | 2.9026 | 2.9026 | 0.0 | 78.90 Neigh | 0.24797 | 0.24797 | 0.24797 | 0.0 | 6.74 Comm | 0.13728 | 0.13728 | 0.13728 | 0.0 | 3.73 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.0050297 | 0.0050297 | 0.0050297 | 0.0 | 0.14 Other | | 0.3857 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 642 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 : 5132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5132 -522.15938 -522.15938 -6835.9746 -235.49728 -2208.8291 -18063.597 -522.15938 0 5200 -522.15941 -522.15941 -7182.7112 -5791.246 3170.4717 -18927.359 -522.15941 0 5285 -522.15943 -522.15943 -4969.3573 6732.9956 -7858.4315 -13782.636 -522.15943 0 Loop time of 1.17801 on 1 procs for 153 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 = -522.159384009 -522.159434653 -522.159434653 Force two-norm initial, final = 16.3427 15.9023 Force max component initial, final = 14.1601 10.8043 Final line search alpha, max atom move = 1.12983e-07 1.2207e-06 Iterations, force evaluations = 153 3355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94584 | 0.94584 | 0.94584 | 0.0 | 80.29 Neigh | 0.063404 | 0.063404 | 0.063404 | 0.0 | 5.38 Comm | 0.04297 | 0.04297 | 0.04297 | 0.0 | 3.65 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.0016577 | 0.0016577 | 0.0016577 | 0.0 | 0.14 Other | | 0.1241 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 167 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 : 5285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5285 -522.15193 -522.15193 -4935.9146 6658.0319 -7756.42 -13709.356 -522.15193 0 5300 -522.15194 -522.15194 -3877.6735 -4443.5821 4397.8871 -11587.326 -522.15194 0 5349 -522.15194 -522.15194 -3928.6813 -4431.5188 4344.0897 -11698.615 -522.15194 0 Loop time of 0.49763 on 1 procs for 64 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.151933833 -522.151938479 -522.151938479 Force two-norm initial, final = 15.8131 12.8939 Force max component initial, final = 10.7468 9.17062 Final line search alpha, max atom move = 1.3311e-07 1.2207e-06 Iterations, force evaluations = 64 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38343 | 0.38343 | 0.38343 | 0.0 | 77.05 Neigh | 0.043992 | 0.043992 | 0.043992 | 0.0 | 8.84 Comm | 0.018851 | 0.018851 | 0.018851 | 0.0 | 3.79 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.13 Other | | 0.0507 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 118 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 : 5349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5349 -522.14381 -522.14381 -3891.3886 -4501.962 4446.2674 -11618.471 -522.14381 0 5400 -522.14382 -522.14382 -3693.138 -4487.2034 4586.7531 -11178.964 -522.14382 0 5500 -522.14382 -522.14382 -5909.2422 6777.1816 -8652.3717 -15852.536 -522.14382 0 5575 -522.14383 -522.14383 -3709.8869 -4489.8369 4571.4564 -11211.28 -522.14383 0 Loop time of 1.839 on 1 procs for 226 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 = -522.143813947 -522.143829029 -522.143829029 Force two-norm initial, final = 12.8859 12.6428 Force max component initial, final = 9.1078 8.78861 Final line search alpha, max atom move = 1.38896e-07 1.2207e-06 Iterations, force evaluations = 226 4777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4125 | 1.4125 | 1.4125 | 0.0 | 76.81 Neigh | 0.16606 | 0.16606 | 0.16606 | 0.0 | 9.03 Comm | 0.069847 | 0.069847 | 0.069847 | 0.0 | 3.80 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.0024252 | 0.0024252 | 0.0024252 | 0.0 | 0.13 Other | | 0.1882 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 422 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 : 5575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5575 -522.13513 -522.13513 -3668.6874 -4555.2268 4673.7069 -11124.542 -522.13513 0 5594 -522.13513 -522.13513 -3507.6669 -4518.3513 4763.3989 -10768.048 -522.13513 0 Loop time of 0.137837 on 1 procs for 19 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 = -522.13513201 -522.135132015 -522.135132015 Force two-norm initial, final = 12.6333 12.4112 Force max component initial, final = 8.72062 8.44116 Final line search alpha, max atom move = 1.44612e-07 1.2207e-06 Iterations, force evaluations = 19 399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10598 | 0.10598 | 0.10598 | 0.0 | 76.88 Neigh | 0.013156 | 0.013156 | 0.013156 | 0.0 | 9.54 Comm | 0.0052266 | 0.0052266 | 0.0052266 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.12 Other | | 0.01331 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 38 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 : 5594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5594 -522.12592 -522.12592 -3462.5006 -4578.1472 4865.6316 -10674.986 -522.12592 0 5600 -522.12592 -522.12592 -3283.2833 -4536.7142 4965.0616 -10278.197 -522.12592 0 5676 -522.12592 -522.12592 -6745.6822 -554.72843 -1834.1775 -17848.141 -522.12592 0 Loop time of 0.680446 on 1 procs for 82 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 = -522.125915029 -522.125921996 -522.125921996 Force two-norm initial, final = 12.4 16.1838 Force max component initial, final = 8.36821 13.9913 Final line search alpha, max atom move = 8.72471e-08 1.2207e-06 Iterations, force evaluations = 82 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52805 | 0.52805 | 0.52805 | 0.0 | 77.60 Neigh | 0.054529 | 0.054529 | 0.054529 | 0.0 | 8.01 Comm | 0.025761 | 0.025761 | 0.025761 | 0.0 | 3.79 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.13 Other | | 0.07124 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 140 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 : 5676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5676 -522.11624 -522.11624 -6696.4872 -608.38251 -1732.0533 -17749.026 -522.11624 0 5700 -522.11626 -522.11626 -41105.11 1433.1962 -31023.283 -93725.243 -522.11626 0 5800 -522.11627 -522.11627 -3046.4246 -4538.4135 5147.1738 -9748.0341 -522.11627 0 5900 -522.11666 -522.11666 -2369.6629 -15253.313 16456.878 -8312.5531 -522.11666 0 6000 -522.11668 -522.11668 138.90544 682.60368 2185.5622 -2451.4496 -522.11668 0 6100 -522.11672 -522.11672 -2764.3364 -4711.8283 5374.9482 -8956.1293 -522.11672 0 6138 -522.11672 -522.11672 -2758.1346 -4710.3404 5378.3342 -8942.3976 -522.11672 0 Loop time of 3.71896 on 1 procs for 462 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.116239038 -522.116723334 -522.116723334 Force two-norm initial, final = 16.1112 11.509 Force max component initial, final = 13.9136 7.01043 Final line search alpha, max atom move = 1.74127e-07 1.2207e-06 Iterations, force evaluations = 462 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9064 | 2.9064 | 2.9064 | 0.0 | 78.15 Neigh | 0.28121 | 0.28121 | 0.28121 | 0.0 | 7.56 Comm | 0.13912 | 0.13912 | 0.13912 | 0.0 | 3.74 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.0051012 | 0.0051012 | 0.0051012 | 0.0 | 0.14 Other | | 0.387 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 720 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 : 6138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6138 -522.10663 -522.10663 -2704.8361 -4757.2454 5480.2447 -8837.5076 -522.10663 0 6200 -522.10669 -522.10669 -6936.6437 56.950268 -2793.4858 -18073.396 -522.10669 0 6300 -522.10673 -522.10673 -6790.7443 -357.77625 -2273.0016 -17741.455 -522.10673 0 6400 -522.10681 -522.10681 -5548.1392 -3801.3743 2190.9596 -15034.003 -522.10681 0 6500 -522.10694 -522.10694 -102343.02 7246.209 -85657.581 -228617.67 -522.10694 0 6600 -522.10712 -522.10712 -5136.9399 6464.0757 -8063.3654 -13811.53 -522.10712 0 6602 -522.10712 -522.10712 -5136.9271 6464.0777 -8063.3573 -13811.502 -522.10712 0 Loop time of 3.5859 on 1 procs for 464 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.106632504 -522.107124822 -522.107124822 Force two-norm initial, final = 11.5012 16.0187 Force max component initial, final = 6.92825 10.8283 Final line search alpha, max atom move = 1.12733e-07 1.2207e-06 Iterations, force evaluations = 464 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8928 | 2.8928 | 2.8928 | 0.0 | 80.67 Neigh | 0.1764 | 0.1764 | 0.1764 | 0.0 | 4.92 Comm | 0.13001 | 0.13001 | 0.13001 | 0.0 | 3.63 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.0050375 | 0.0050375 | 0.0050375 | 0.0 | 0.14 Other | | 0.3816 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 459 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 : 6602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6602 -522.09668 -522.09668 -5079.4716 6424.454 -7961.7509 -13701.118 -522.09668 0 6640 -522.09669 -522.09669 -4874.5309 6787.5161 -8170.9738 -13240.135 -522.09669 0 Loop time of 0.334273 on 1 procs for 38 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.096682888 -522.096685827 -522.096685827 Force two-norm initial, final = 15.9197 15.8771 Force max component initial, final = 10.7418 10.3804 Final line search alpha, max atom move = 1.17597e-07 1.2207e-06 Iterations, force evaluations = 38 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23687 | 0.23687 | 0.23687 | 0.0 | 70.86 Neigh | 0.027455 | 0.027455 | 0.027455 | 0.0 | 8.21 Comm | 0.020882 | 0.020882 | 0.020882 | 0.0 | 6.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.12 Other | | 0.04867 | | | 14.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 70 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 : 6640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6640 -522.08595 -522.08595 -4812.8926 6755.6122 -8069.7483 -13124.542 -522.08595 0 6678 -522.08595 -522.08595 -6424.4665 3854.049 -6386.4597 -16740.989 -522.08595 0 Loop time of 0.315597 on 1 procs for 38 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 = -522.085947034 -522.085950298 -522.085950298 Force two-norm initial, final = 15.7781 16.5976 Force max component initial, final = 10.2898 13.1251 Final line search alpha, max atom move = 9.30052e-08 1.2207e-06 Iterations, force evaluations = 38 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24336 | 0.24336 | 0.24336 | 0.0 | 77.11 Neigh | 0.027338 | 0.027338 | 0.027338 | 0.0 | 8.66 Comm | 0.011826 | 0.011826 | 0.011826 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.13 Other | | 0.03268 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 68 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 : 6678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6678 -522.07497 -522.07497 -6358.6265 3830.3193 -6285.712 -16620.487 -522.07497 0 6700 -522.075 -522.075 2821.7824 20540.799 -16078.175 4002.7235 -522.075 0 6710 -522.075 -522.075 -28877.724 -20349.471 549.96964 -66833.672 -522.075 0 Loop time of 0.247488 on 1 procs for 32 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 = -522.074972678 -522.075003923 -522.075003923 Force two-norm initial, final = 16.4964 59.251 Force max component initial, final = 13.0306 52.3985 Final line search alpha, max atom move = 4.65931e-08 2.44141e-06 Iterations, force evaluations = 32 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19604 | 0.19604 | 0.19604 | 0.0 | 79.21 Neigh | 0.016663 | 0.016663 | 0.016663 | 0.0 | 6.73 Comm | 0.0089095 | 0.0089095 | 0.0089095 | 0.0 | 3.60 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.01 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.13 Other | | 0.02554 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 41 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 : 6710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6710 -522.06385 -522.06385 -28807.692 -20364.635 650.13634 -66708.578 -522.06385 0 6800 -525.99143 -525.99143 35594.943 17698.289 25591.066 63495.473 -525.99143 0 6804 -525.99143 -525.99143 35594.076 17698.135 25590.383 63493.712 -525.99143 0 Loop time of 0.631816 on 1 procs for 94 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 = -522.063846247 -525.991430031 -525.991430031 Force two-norm initial, final = 59.1684 56.3094 Force max component initial, final = 52.3004 49.6847 Final line search alpha, max atom move = 4.9138e-08 2.44141e-06 Iterations, force evaluations = 94 1681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49422 | 0.49422 | 0.49422 | 0.0 | 78.22 Neigh | 0.046446 | 0.046446 | 0.046446 | 0.0 | 7.35 Comm | 0.023703 | 0.023703 | 0.023703 | 0.0 | 3.75 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.14 Other | | 0.06655 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 116 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 : 6804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6804 -404.16444 -404.16444 -1.9371468e+08 -33687850 -1.5310606e+08 -3.9435012e+08 -404.16444 0 6900 -528.31421 -528.31421 1161301.8 203788.18 915355.57 2364761.7 -528.31421 0 7000 -528.3212 -528.3212 -29361.048 -4367.4239 -22490.773 -61224.946 -528.3212 0 7100 -530.26587 -530.26587 1139046.7 198793.34 900879.13 2317467.7 -530.26587 0 7200 -530.28148 -530.28148 -43145.403 -8806.6686 -33437.948 -87191.592 -530.28148 0 7300 -530.28161 -530.28161 27208.951 3528.7725 22055.417 56042.663 -530.28161 0 7354 -530.28162 -530.28162 7002.714 -11.851145 6109.4143 14910.579 -530.28162 0 Loop time of 3.80271 on 1 procs for 550 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -404.164437904 -530.281618491 -530.28161851 Force two-norm initial, final = 331069 14.1205 Force max component initial, final = 305511 11.589 Final line search alpha, max atom move = 1.80344e-07 2.09e-06 Iterations, force evaluations = 550 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9219 | 2.9219 | 2.9219 | 0.0 | 76.84 Neigh | 0.34182 | 0.34182 | 0.34182 | 0.0 | 8.99 Comm | 0.14626 | 0.14626 | 0.14626 | 0.0 | 3.85 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.00 Modify | 0.0050468 | 0.0050468 | 0.0050468 | 0.0 | 0.13 Other | | 0.3876 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 884 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 : 7354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7354 -422.02955 -422.02955 -1.4154483e+08 -24193813 -1.1178081e+08 -2.8865987e+08 -422.02955 0 7400 -527.52359 -527.52359 -24326382 -4077481.1 -19328445 -49573220 -527.52359 0 7500 -528.04429 -528.04429 -3621788.7 -589567.91 -2883851 -7391947.1 -528.04429 0 7600 -528.07547 -528.07547 -119027.09 422.4893 -101579.03 -255924.71 -528.07547 0 7700 -528.08442 -528.08442 -31238.377 15388.125 -31730.649 -77372.607 -528.08442 0 7800 -528.08474 -528.08474 -45113.71 13029.903 -42744.671 -105626.36 -528.08474 0 7877 -528.08754 -528.08754 -51011.191 11894.232 -47355.058 -117572.75 -528.08754 0 Loop time of 4.65443 on 1 procs for 523 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -422.029553003 -528.087544115 -528.087544119 Force two-norm initial, final = 243947 104.355 Force max component initial, final = 224774 91.0779 Final line search alpha, max atom move = 2.67881e-08 2.4398e-06 Iterations, force evaluations = 523 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.512 | 3.512 | 3.512 | 0.0 | 75.46 Neigh | 0.42111 | 0.42111 | 0.42111 | 0.0 | 9.05 Comm | 0.21699 | 0.21699 | 0.21699 | 0.0 | 4.66 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.00 Modify | 0.0050147 | 0.0050147 | 0.0050147 | 0.0 | 0.11 Other | | 0.4992 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 852 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7877 -515.40784 -515.40784 -1033222.7 -147912.42 -828217.65 -2123538.1 -515.40784 0 7900 -517.6234 -517.6234 46014.009 20908.576 -2209.3518 119342.8 -517.6234 0 7955 -517.62411 -517.62411 14533.936 2916.2901 -8367.1681 49052.686 -517.62411 0 Loop time of 0.436524 on 1 procs for 78 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 = -515.407844872 -517.624108103 -517.624108103 Force two-norm initial, final = 1785.55 41.816 Force max component initial, final = 1644.35 38.3561 Final line search alpha, max atom move = 1.27302e-07 4.88281e-06 Iterations, force evaluations = 78 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3334 | 0.3334 | 0.3334 | 0.0 | 76.38 Neigh | 0.042521 | 0.042521 | 0.042521 | 0.0 | 9.74 Comm | 0.016407 | 0.016407 | 0.016407 | 0.0 | 3.76 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.13 Other | | 0.04362 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 112 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 : 7955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7955 -517.61385 -517.61385 14618.654 2943.2962 -8275.4122 49188.078 -517.61385 0 8000 -522.82976 -522.82976 -157131.63 -78448.769 -98979.38 -293966.73 -522.82976 0 8100 -525.97565 -525.97565 123068.47 4299.6546 40638.658 324267.11 -525.97565 0 8200 -525.97753 -525.97753 -129369.6 -93348.215 -64887.097 -229873.49 -525.97753 0 8300 -525.97923 -525.97923 -218233.76 -87828.78 -141504.75 -425367.75 -525.97923 0 8400 -525.99149 -525.99149 -1047442.9 21357.699 -913050.93 -2250635.6 -525.99149 0 8500 -526.00176 -526.00176 -235244.99 -59161.737 -181576.7 -464996.52 -526.00176 0 8538 -526.00232 -526.00232 -40560.554 -24558.061 -59892.368 -37231.234 -526.00232 0 Loop time of 3.4475 on 1 procs for 583 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -517.613849986 -526.002307402 -526.002319867 Force two-norm initial, final = 42.4967 63.1281 Force max component initial, final = 39.1021 48.4318 Final line search alpha, max atom move = 1.43096e-08 6.93041e-07 Iterations, force evaluations = 583 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7498 | 2.7498 | 2.7498 | 0.0 | 79.76 Neigh | 0.19445 | 0.19445 | 0.19445 | 0.0 | 5.64 Comm | 0.13443 | 0.13443 | 0.13443 | 0.0 | 3.90 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.0046976 | 0.0046976 | 0.0046976 | 0.0 | 0.14 Other | | 0.364 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 530 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 : 8538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8538 -525.99386 -525.99386 -40466.634 -24504.313 -59808.813 -37086.776 -525.99386 0 8600 -525.99966 -525.99966 -174363.5 -90411.268 -101062.39 -331616.84 -525.99966 0 8700 -526.02211 -526.02211 -21950.444 -35034.816 -31930.952 1114.4369 -526.02211 0 8800 -526.02757 -526.02757 -115701.55 -33804.285 -107703.02 -205597.33 -526.02757 0 8900 -526.05475 -526.05475 -32199.01 137486.04 -208442.36 -25640.717 -526.05475 0 9000 -526.06297 -526.06297 -220438.67 -74932.235 -146965.15 -439418.63 -526.06297 0 9013 -526.06301 -526.06301 -101321.24 -29151.512 -97227.12 -177585.08 -526.06301 0 Loop time of 3.04248 on 1 procs for 475 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 = -525.993857893 -526.06301155 -526.06301155 Force two-norm initial, final = 63.2315 174.205 Force max component initial, final = 48.3987 143.368 Final line search alpha, max atom move = 3.40578e-08 4.88281e-06 Iterations, force evaluations = 475 8136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4288 | 2.4288 | 2.4288 | 0.0 | 79.83 Neigh | 0.18866 | 0.18866 | 0.18866 | 0.0 | 6.20 Comm | 0.10883 | 0.10883 | 0.10883 | 0.0 | 3.58 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.0040097 | 0.0040097 | 0.0040097 | 0.0 | 0.13 Other | | 0.3121 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 476 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9013 -526.05463 -526.05463 -101226.48 -29095.414 -97144.899 -177439.14 -526.05463 0 9100 -526.05712 -526.05712 -79888.778 13719.332 -122430.95 -130954.71 -526.05712 0 9200 -526.05866 -526.05866 -34930.029 -43431.458 -29501.446 -31857.183 -526.05866 0 9300 -526.061 -526.061 -211819.98 -102757.89 -111686.86 -421015.19 -526.061 0 9400 -526.06219 -526.06219 -580160.6 -214978.69 -294404.7 -1231098.4 -526.06219 0 9500 -526.0684 -526.0684 -131741.83 -61966.869 -87429.58 -245829.04 -526.0684 0 9575 -526.0691 -526.0691 -26075.846 -19940.771 -44690.754 -13596.014 -526.0691 0 Loop time of 4.16027 on 1 procs for 562 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.054631866 -526.069098875 -526.069100068 Force two-norm initial, final = 174.061 43.8395 Force max component initial, final = 143.293 36.0833 Final line search alpha, max atom move = 5.89107e-08 2.12569e-06 Iterations, force evaluations = 562 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2785 | 3.2785 | 3.2785 | 0.0 | 78.80 Neigh | 0.28131 | 0.28131 | 0.28131 | 0.0 | 6.76 Comm | 0.15129 | 0.15129 | 0.15129 | 0.0 | 3.64 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.00 Modify | 0.0057428 | 0.0057428 | 0.0057428 | 0.0 | 0.14 Other | | 0.4434 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 656 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 : 9575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9575 -526.06091 -526.06091 -25981.179 -19883.805 -44610.258 -13449.474 -526.06091 0 9600 -526.06116 -526.06116 -41060.522 -41742.43 -34902.705 -46536.43 -526.06116 0 9700 -526.06325 -526.06325 -118781.54 -60603.601 -78038.052 -217702.95 -526.06325 0 9800 -526.06631 -526.06631 -76.607888 -36597.877 -6718.2242 43086.277 -526.06631 0 9900 -526.07176 -526.07176 -163957.21 -95065.876 -78925.125 -317880.63 -526.07176 0 9991 -526.25588 -526.25588 -797008.62 462628.28 -1071205.5 -1782448.7 -526.25588 0 Loop time of 3.12213 on 1 procs for 416 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 = -526.060913195 -526.255881301 -526.255881301 Force two-norm initial, final = 43.7309 1936.91 Force max component initial, final = 36.0087 1411.69 Final line search alpha, max atom move = 1.38354e-08 1.95312e-05 Iterations, force evaluations = 416 7267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4629 | 2.4629 | 2.4629 | 0.0 | 78.88 Neigh | 0.21659 | 0.21659 | 0.21659 | 0.0 | 6.94 Comm | 0.11406 | 0.11406 | 0.11406 | 0.0 | 3.65 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.00 Modify | 0.0040243 | 0.0040243 | 0.0040243 | 0.0 | 0.13 Other | | 0.3245 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 500 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9991 -526.24708 -526.24708 -796912.4 462687.65 -1071125.5 -1782299.4 -526.24708 0 10000 -526.24713 -526.24713 -779327.97 468317.26 -1062933.2 -1743367.9 -526.24713 0 10100 -526.26185 -526.26185 -46009.592 -11350.62 -11163.518 -115514.64 -526.26185 0 10200 -526.26187 -526.26187 2948.548 13740.933 2280.1401 -7175.4292 -526.26187 0 10300 -526.26199 -526.26199 -21144.899 -5574.2587 2552.8237 -60413.261 -526.26199 0 10400 -526.26429 -526.26429 -407153.73 -134691.47 -172502.56 -914267.15 -526.26429 0 10500 -526.30415 -526.30415 -4877.606 -18462.648 8182.4398 -4352.6097 -526.30415 0 10522 -526.30416 -526.30416 -25875.497 -4038.0816 -22718.775 -50869.635 -526.30416 0 Loop time of 4.19942 on 1 procs for 531 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.247076549 -526.304163721 -526.304163733 Force two-norm initial, final = 1934.85 46.0264 Force max component initial, final = 1414.72 40.6457 Final line search alpha, max atom move = 5.95139e-08 2.41898e-06 Iterations, force evaluations = 531 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2184 | 3.2184 | 3.2184 | 0.0 | 76.64 Neigh | 0.36269 | 0.36269 | 0.36269 | 0.0 | 8.64 Comm | 0.15972 | 0.15972 | 0.15972 | 0.0 | 3.80 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.0055659 | 0.0055659 | 0.0055659 | 0.0 | 0.13 Other | | 0.4529 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 833 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 : 10522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10522 -526.2958 -526.2958 -25780.024 -3978.0362 -22640.602 -50721.435 -526.2958 0 10600 -526.29836 -526.29836 -13571.764 9227.8198 -25456.988 -24486.125 -526.29836 0 10700 -526.29851 -526.29851 -31122.447 -12847.841 -17336.624 -63182.877 -526.29851 0 10800 -526.29867 -526.29867 -63056.163 -29657.407 -25787.8 -133723.28 -526.29867 0 10859 -526.2987 -526.2987 -31395.183 -13724.973 -16632.69 -63827.885 -526.2987 0 Loop time of 3.02001 on 1 procs for 337 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.29579747 -526.298699192 -526.298699192 Force two-norm initial, final = 45.8456 53.8875 Force max component initial, final = 40.4445 50.8835 Final line search alpha, max atom move = 4.79804e-08 2.44141e-06 Iterations, force evaluations = 337 6815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3854 | 2.3854 | 2.3854 | 0.0 | 78.99 Neigh | 0.20064 | 0.20064 | 0.20064 | 0.0 | 6.64 Comm | 0.10573 | 0.10573 | 0.10573 | 0.0 | 3.50 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.0038962 | 0.0038962 | 0.0038962 | 0.0 | 0.13 Other | | 0.3243 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 444 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 : 10859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10859 -526.29061 -526.29061 -31301.487 -13666.849 -16556.878 -63680.735 -526.29061 0 10900 -526.29072 -526.29072 -37222.379 -16657.574 -18230.248 -76779.315 -526.29072 0 10914 -526.29073 -526.29073 -30962.186 -12460.038 -17458.294 -62968.226 -526.29073 0 Loop time of 0.558911 on 1 procs for 55 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.290611649 -526.290733306 -526.290733306 Force two-norm initial, final = 53.7512 53.2113 Force max component initial, final = 50.765 50.1966 Final line search alpha, max atom move = 4.86369e-08 2.44141e-06 Iterations, force evaluations = 55 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43773 | 0.43773 | 0.43773 | 0.0 | 78.32 Neigh | 0.048082 | 0.048082 | 0.048082 | 0.0 | 8.60 Comm | 0.016981 | 0.016981 | 0.016981 | 0.0 | 3.04 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.11 Other | | 0.05547 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 74 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 : 10914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10914 -526.28295 -526.28295 -30871.876 -12407.126 -17385.271 -62823.232 -526.28295 0 10925 -526.28296 -526.28296 -31674.23 -25052.79 -5447.8644 -64522.037 -526.28296 0 Loop time of 0.0898759 on 1 procs for 11 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.28294946 -526.282959235 -526.282959235 Force two-norm initial, final = 53.0795 57.6587 Force max component initial, final = 50.0809 51.4351 Final line search alpha, max atom move = 4.74658e-08 2.44141e-06 Iterations, force evaluations = 11 225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070286 | 0.070286 | 0.070286 | 0.0 | 78.20 Neigh | 0.006381 | 0.006381 | 0.006381 | 0.0 | 7.10 Comm | 0.0033557 | 0.0033557 | 0.0033557 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.11 Other | | 0.009753 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 16 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 : 10925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10925 -526.27548 -526.27548 -31588.957 -25008.545 -5378.0295 -64380.297 -526.27548 0 11000 -526.27565 -526.27565 -43903.699 -17748.512 -22267.816 -91694.768 -526.27565 0 11100 -526.27569 -526.27569 -941.10254 -3297.7144 -2721.8043 3196.211 -526.27569 0 11200 -526.27574 -526.27574 -26999.418 -5036.8138 -21541.068 -54420.37 -526.27574 0 11300 -526.27588 -526.27588 -29533.299 -9155.7362 -19411.338 -60032.822 -526.27588 0 11392 -526.27614 -526.27614 -20609.979 1150.353 -22548.574 -40431.716 -526.27614 0 Loop time of 4.23997 on 1 procs for 467 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.275479036 -526.276142848 -526.276142848 Force two-norm initial, final = 57.5419 39.7021 Force max component initial, final = 51.3221 32.2294 Final line search alpha, max atom move = 7.57509e-08 2.4414e-06 Iterations, force evaluations = 467 9373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3439 | 3.3439 | 3.3439 | 0.0 | 78.87 Neigh | 0.32736 | 0.32736 | 0.32736 | 0.0 | 7.72 Comm | 0.17877 | 0.17877 | 0.17877 | 0.0 | 4.22 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.00 Modify | 0.0087473 | 0.0087473 | 0.0087473 | 0.0 | 0.21 Other | | 0.3811 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 714 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 : 11392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11392 -526.26895 -526.26895 -20531.276 1182.6948 -22482.286 -40294.238 -526.26895 0 11400 -526.26896 -526.26896 -27177.251 -5244.2897 -21337.292 -54950.17 -526.26896 0 11500 -526.27188 -526.27188 -25317.096 13784.028 -38066.957 -51668.358 -526.27188 0 11600 -526.27221 -526.27221 -31082.09 -13509.196 -15404.776 -64332.299 -526.27221 0 11700 -526.29259 -526.29259 -27613.814 -7014.1341 -13693.877 -62133.431 -526.29259 0 11800 -526.29266 -526.29266 2810.3656 5915.328 -2585.2577 5101.0263 -526.29266 0 11884 -526.29791 -526.29791 -60099.644 182955.93 -228149.72 -135105.14 -526.29791 0 Loop time of 3.42401 on 1 procs for 492 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.268952445 -526.297855694 -526.29791362 Force two-norm initial, final = 39.5901 377.771 Force max component initial, final = 32.1196 181.596 Final line search alpha, max atom move = 4.29218e-08 7.79445e-06 Iterations, force evaluations = 492 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7031 | 2.7031 | 2.7031 | 0.0 | 78.94 Neigh | 0.249 | 0.249 | 0.249 | 0.0 | 7.27 Comm | 0.12526 | 0.12526 | 0.12526 | 0.0 | 3.66 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.0046308 | 0.0046308 | 0.0046308 | 0.0 | 0.14 Other | | 0.342 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 703 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 : 11884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11884 -526.29088 -526.29088 -60026.488 182978.69 -228086.47 -134971.68 -526.29088 0 11900 -526.29209 -526.29209 -37027.859 -14101.68 -14126.574 -82855.324 -526.29209 0 12000 -526.29217 -526.29217 -28458.193 -9243.8939 -12206.178 -63924.508 -526.29217 0 12064 -526.29224 -526.29224 -27326.18 -6361.4554 -14179.872 -61437.213 -526.29224 0 Loop time of 1.26807 on 1 procs for 180 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.290880048 -526.292243432 -526.292243432 Force two-norm initial, final = 377.577 50.7286 Force max component initial, final = 181.382 48.8569 Final line search alpha, max atom move = 4.99706e-08 2.44141e-06 Iterations, force evaluations = 180 3760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99402 | 0.99402 | 0.99402 | 0.0 | 78.39 Neigh | 0.097228 | 0.097228 | 0.097228 | 0.0 | 7.67 Comm | 0.047075 | 0.047075 | 0.047075 | 0.0 | 3.71 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.0017688 | 0.0017688 | 0.0017688 | 0.0 | 0.14 Other | | 0.1279 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 270 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12064 -526.28547 -526.28547 -27261.655 -6354.8508 -14120.697 -61309.419 -526.28547 0 12100 -526.28549 -526.28549 4415.3503 -1987.7126 6485.5336 8748.23 -526.28549 0 12200 -526.28552 -526.28552 -27771.296 -22959.208 1977.4862 -62332.166 -526.28552 0 12300 -526.28555 -526.28555 855.84519 5326.8319 -3587.061 827.76467 -526.28555 0 12400 -526.28558 -526.28558 -29295.737 -12722.483 -9396.3065 -65768.421 -526.28558 0 12403 -526.28558 -526.28558 -29286.67 -12719.157 -9392.4709 -65748.381 -526.28558 0 Loop time of 2.41438 on 1 procs for 339 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.285470378 -526.285581043 -526.285581043 Force two-norm initial, final = 50.6199 54.2598 Force max component initial, final = 48.755 52.285 Final line search alpha, max atom move = 4.66941e-08 2.44141e-06 Iterations, force evaluations = 339 7115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8797 | 1.8797 | 1.8797 | 0.0 | 77.86 Neigh | 0.20302 | 0.20302 | 0.20302 | 0.0 | 8.41 Comm | 0.08991 | 0.08991 | 0.08991 | 0.0 | 3.72 Output | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.00 Modify | 0.003202 | 0.003202 | 0.003202 | 0.0 | 0.13 Other | | 0.2385 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 566 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12403 -526.27904 -526.27904 -29231.052 -12729.214 -9337.4539 -65626.489 -526.27904 0 12487 -526.31991 -526.31991 -28121.84 -16793.26 -4976.7552 -62595.505 -526.31991 0 Loop time of 0.530516 on 1 procs for 84 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 = -526.279037848 -526.319908772 -526.319908772 Force two-norm initial, final = 54.162 52.1388 Force max component initial, final = 52.1879 49.8009 Final line search alpha, max atom move = 4.90233e-08 2.44141e-06 Iterations, force evaluations = 84 1597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40932 | 0.40932 | 0.40932 | 0.0 | 77.16 Neigh | 0.048484 | 0.048484 | 0.048484 | 0.0 | 9.14 Comm | 0.020207 | 0.020207 | 0.020207 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.14 Other | | 0.05176 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 142 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12487 -526.31345 -526.31345 -28074.871 -16818.974 -4925.4325 -62480.207 -526.31345 0 12500 -526.31345 -526.31345 -5180.9386 2754.0407 -6359.4705 -11937.386 -526.31345 0 12600 -528.26071 -528.26071 -45640.67 -1480.4889 -16901.523 -118540 -528.26071 0 12700 -528.26111 -528.26111 -51061.711 -2125.0009 -21171.357 -129888.77 -528.26111 0 12800 -528.26154 -528.26154 -152274.84 -13529.103 -100226.94 -343068.46 -528.26154 0 12811 -528.26156 -528.26156 -51066.337 -2161.5081 -21220.548 -129816.96 -528.26156 0 Loop time of 2.13454 on 1 procs for 324 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 = -526.313447163 -528.261557429 -528.261557429 Force two-norm initial, final = 51.9815 105.419 Force max component initial, final = 49.6327 102.827 Final line search alpha, max atom move = 2.37429e-08 2.44141e-06 Iterations, force evaluations = 324 6122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.66 | 1.66 | 1.66 | 0.0 | 77.77 Neigh | 0.18879 | 0.18879 | 0.18879 | 0.0 | 8.84 Comm | 0.076855 | 0.076855 | 0.076855 | 0.0 | 3.60 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.0027463 | 0.0027463 | 0.0027463 | 0.0 | 0.13 Other | | 0.2061 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 527 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 : 12811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12811 -515.44703 -515.44703 974756.09 111558.73 780911.22 2031798.3 -515.44703 0 12900 -528.2641 -528.2641 -28082.349 -433.41177 -3517.1631 -80296.473 -528.2641 0 12942 -528.2641 -528.2641 -28074.601 -432.56779 -3511.1108 -80280.123 -528.2641 0 Loop time of 0.895427 on 1 procs for 131 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.447027922 -528.264102185 -528.264102185 Force two-norm initial, final = 1723.96 78.8582 Force max component initial, final = 1593.2 62.9699 Final line search alpha, max atom move = 3.8771e-08 2.44141e-06 Iterations, force evaluations = 131 2533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6847 | 0.6847 | 0.6847 | 0.0 | 76.47 Neigh | 0.08776 | 0.08776 | 0.08776 | 0.0 | 9.80 Comm | 0.03374 | 0.03374 | 0.03374 | 0.0 | 3.77 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 0.13 Other | | 0.08801 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 246 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 : 12942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12942 -515.47494 -515.47494 1310649.6 142844.48 1043708 2745396.2 -515.47494 0 13000 -528.26434 -528.26434 -50149.34 -3553.7463 -20991.453 -125902.82 -528.26434 0 13100 -528.26475 -528.26475 -50595.332 -3614.6323 -21367.191 -126804.17 -528.26475 0 13200 -528.26511 -528.26511 -50946.108 -3664.5471 -21666.851 -127506.93 -528.26511 0 13259 -528.26527 -528.26527 -51096.63 -3686.6259 -21796.899 -127806.36 -528.26527 0 Loop time of 2.22854 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 = -515.474942469 -528.265273034 -528.265273034 Force two-norm initial, final = 2328.35 105.119 Force max component initial, final = 2154.92 100.351 Final line search alpha, max atom move = 2.43287e-08 2.44141e-06 Iterations, force evaluations = 317 6320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7131 | 1.7131 | 1.7131 | 0.0 | 76.87 Neigh | 0.21039 | 0.21039 | 0.21039 | 0.0 | 9.44 Comm | 0.083421 | 0.083421 | 0.083421 | 0.0 | 3.74 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.0029488 | 0.0029488 | 0.0029488 | 0.0 | 0.13 Other | | 0.2186 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 576 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 : 13259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13259 -515.50902 -515.50902 1672944.6 174640.74 1327439.6 3516753.6 -515.50902 0 13300 -530.44672 -530.44672 2608152.7 260852.72 2078030.5 5485574.9 -530.44672 0 13400 -530.45292 -530.45292 14545.354 -3349.5278 6979.4042 40006.187 -530.45292 0 13500 -530.45312 -530.45312 -37874.682 -8610.8336 -34784.149 -70229.064 -530.45312 0 13600 -530.45357 -530.45357 38745.663 -639.14171 26528.677 90347.454 -530.45357 0 13700 -530.45387 -530.45387 -40989.96 -8691.1025 -37163.87 -77114.906 -530.45387 0 13800 -530.45419 -530.45419 -5582.5772 -4960.612 -8768.787 -3018.3325 -530.45419 0 13808 -530.45419 -530.45419 6019.1498 -3769.3083 520.8587 21305.899 -530.45419 0 Loop time of 3.59925 on 1 procs for 549 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -515.50901711 -530.454192558 -530.45419282 Force two-norm initial, final = 2982.62 17.3996 Force max component initial, final = 2763.16 16.9067 Final line search alpha, max atom move = 7.03426e-08 1.18926e-06 Iterations, force evaluations = 549 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8437 | 2.8437 | 2.8437 | 0.0 | 79.01 Neigh | 0.27384 | 0.27384 | 0.27384 | 0.0 | 7.61 Comm | 0.12567 | 0.12567 | 0.12567 | 0.0 | 3.49 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.0046725 | 0.0046725 | 0.0046725 | 0.0 | 0.13 Other | | 0.3513 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 735 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 : 13808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13808 -458.71156 -458.71156 1.7143126e+08 16904214 1.3691125e+08 3.6047833e+08 -458.71156 0 13900 -528.36034 -528.36034 -253136.23 -51847.414 -226734.32 -480826.96 -528.36034 0 14000 -528.37202 -528.37202 -64199.056 -32270.18 -72405.38 -87921.609 -528.37202 0 14100 -528.3772 -528.3772 -221457.16 -47483.977 -200330.35 -416557.15 -528.3772 0 14200 -528.37967 -528.37967 -85853.004 -33937.316 -89834.85 -133786.85 -528.37967 0 14300 -528.49491 -528.49491 -68387.767 -24118.589 -70748.168 -110296.54 -528.49491 0 14337 -528.49614 -528.49614 29654.112 -14301.918 8769.1216 94495.132 -528.49614 0 Loop time of 3.5343 on 1 procs for 529 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -458.711555528 -528.49613386 -528.496137256 Force two-norm initial, final = 308218 81.2385 Force max component initial, final = 285361 75.5038 Final line search alpha, max atom move = 1.04367e-07 7.88014e-06 Iterations, force evaluations = 529 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.812 | 2.812 | 2.812 | 0.0 | 79.56 Neigh | 0.23148 | 0.23148 | 0.23148 | 0.0 | 6.55 Comm | 0.14044 | 0.14044 | 0.14044 | 0.0 | 3.97 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.00 Modify | 0.004524 | 0.004524 | 0.004524 | 0.0 | 0.13 Other | | 0.3458 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 604 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14337 -515.56402 -515.56402 2435135.9 218916.97 1959802.6 5126688.1 -515.56402 0 14400 -528.46431 -528.46431 -5901425.6 -642723.45 -4608442.6 -12453111 -528.46431 0 14500 -528.61625 -528.61625 -241646.02 -79103.797 -121923.34 -523910.9 -528.61625 0 14600 -528.62353 -528.62353 -41863.195 -25571.084 -5338.9097 -94679.592 -528.62353 0 14690 -528.62543 -528.62543 -13894.981 -1272.7145 -9931.9893 -30480.239 -528.62543 0 Loop time of 2.34029 on 1 procs for 353 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 = -515.564020712 -528.625425934 -528.625425934 Force two-norm initial, final = 4412.74 27.2088 Force max component initial, final = 4083.89 23.9827 Final line search alpha, max atom move = 5.08992e-08 1.2207e-06 Iterations, force evaluations = 353 6793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8236 | 1.8236 | 1.8236 | 0.0 | 77.92 Neigh | 0.19888 | 0.19888 | 0.19888 | 0.0 | 8.50 Comm | 0.088842 | 0.088842 | 0.088842 | 0.0 | 3.80 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.0030057 | 0.0030057 | 0.0030057 | 0.0 | 0.13 Other | | 0.2259 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 567 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 : 14690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14690 -515.7544 -515.7544 3071940.2 284227.03 2458726.6 6472866.9 -515.7544 0 14700 -528.74964 -528.74964 -126372.65 -43896.887 -61050.836 -274170.24 -528.74964 0 14800 -528.75915 -528.75915 -15028.213 2192.4937 -16512.536 -30764.598 -528.75915 0 14879 -528.75918 -528.75918 -3713.0849 1722.1777 -5566.5934 -7294.839 -528.75918 0 Loop time of 1.35818 on 1 procs for 189 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 = -515.75439842 -528.759175517 -528.759175517 Force two-norm initial, final = 5516.36 7.92245 Force max component initial, final = 5109.14 5.75961 Final line search alpha, max atom move = 1.05971e-07 6.10351e-07 Iterations, force evaluations = 189 3965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.061 | 1.061 | 1.061 | 0.0 | 78.12 Neigh | 0.11459 | 0.11459 | 0.11459 | 0.0 | 8.44 Comm | 0.049812 | 0.049812 | 0.049812 | 0.0 | 3.67 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.00178 | 0.00178 | 0.00178 | 0.0 | 0.13 Other | | 0.131 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 326 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 : 14879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14879 -515.95932 -515.95932 3496084.3 314377.79 2796305.3 7377570 -515.95932 0 14900 -530.68132 -530.68132 -1751302.6 -254161.64 -1281754.9 -3717991.4 -530.68132 0 14989 -530.68492 -530.68492 -50499.996 -15720.491 -28619.559 -107159.94 -530.68492 0 Loop time of 0.747705 on 1 procs for 110 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.959321734 -530.684921818 -530.684921818 Force two-norm initial, final = 6290.64 104.604 Force max component initial, final = 5828.35 84.6812 Final line search alpha, max atom move = 2.88306e-08 2.44141e-06 Iterations, force evaluations = 110 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5731 | 0.5731 | 0.5731 | 0.0 | 76.65 Neigh | 0.072811 | 0.072811 | 0.072811 | 0.0 | 9.74 Comm | 0.028033 | 0.028033 | 0.028033 | 0.0 | 3.75 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.13 Other | | 0.07276 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 204 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 : 14989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14989 -517.96462 -517.96462 3789504 315293.08 3047848.5 8005370.3 -517.96462 0 15000 -528.19478 -528.19478 -13022177 -824436.39 -10473904 -27768192 -528.19478 0 15100 -535.00414 -535.00414 -17174363 22901077 -20373000 -54051165 -535.00414 0 15200 -536.86072 -536.86072 -323877.82 -435914.32 -150709.88 -385009.27 -536.86072 0 15300 -536.86877 -536.86877 -146676.01 -1083597.4 172227.68 471341.64 -536.86877 0 15340 -536.87805 -536.87805 -725754.51 -1602243.2 -160771.42 -414248.92 -536.87805 0 Loop time of 2.07405 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 = -517.964617198 -536.878048738 -536.878048738 Force two-norm initial, final = 6835.55 1322.42 Force max component initial, final = 6329.8 1266.27 Final line search alpha, max atom move = 7.71213e-09 9.76562e-06 Iterations, force evaluations = 351 6440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6934 | 1.6934 | 1.6934 | 0.0 | 81.65 Neigh | 0.088592 | 0.088592 | 0.088592 | 0.0 | 4.27 Comm | 0.074009 | 0.074009 | 0.074009 | 0.0 | 3.57 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.0029027 | 0.0029027 | 0.0029027 | 0.0 | 0.14 Other | | 0.2151 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 251 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 : 15340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15340 -515.9537 -515.9537 4003545.7 331291.04 3194462.5 8484883.7 -515.9537 0 15400 -528.59089 -528.59089 -2687.8775 -4721.2871 -3159.8145 -182.53087 -528.59089 0 15500 -528.59094 -528.59094 -5974.4179 -4962.3998 -5761.0161 -7199.8377 -528.59094 0 15519 -528.59097 -528.59097 -17109.567 -5863.2139 -14645.083 -30820.405 -528.59097 0 Loop time of 1.26071 on 1 procs for 179 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.953699194 -528.590971687 -528.590971687 Force two-norm initial, final = 7248.45 29.7135 Force max component initial, final = 6722.49 24.4243 Final line search alpha, max atom move = 4.99791e-08 1.2207e-06 Iterations, force evaluations = 179 3698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98881 | 0.98881 | 0.98881 | 0.0 | 78.43 Neigh | 0.097344 | 0.097344 | 0.097344 | 0.0 | 7.72 Comm | 0.046395 | 0.046395 | 0.046395 | 0.0 | 3.68 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.001718 | 0.001718 | 0.001718 | 0.0 | 0.14 Other | | 0.1264 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 270 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 : 15519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15519 -516.03213 -516.03213 4137820.4 329493.37 3302885.5 8781082.3 -516.03213 0 15600 -528.58069 -528.58069 -9773.0667 -6049.961 -8900.1285 -14369.111 -528.58069 0 15700 -528.58077 -528.58077 -665.09401 -5312.6806 -1655.7572 4973.1558 -528.58077 0 15800 -528.5808 -528.5808 -36614.334 -8187.7868 -30335.568 -71319.648 -528.5808 0 15900 -528.58083 -528.58083 -10107.422 -6055.0857 -9180.8425 -15086.337 -528.58083 0 16000 -528.58083 -528.58083 -6433.6443 -5760.5591 -6249.5313 -7290.8425 -528.58083 0 16002 -528.58083 -528.58083 -6433.6313 -5760.558 -6249.5209 -7290.8148 -528.58083 0 Loop time of 3.45735 on 1 procs for 483 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 = -516.032134939 -528.58083482 -528.58083482 Force two-norm initial, final = 7506.58 20.0221 Force max component initial, final = 6963.01 7.21644 Final line search alpha, max atom move = 2.111e-07 1.52339e-06 Iterations, force evaluations = 483 9951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.701 | 2.701 | 2.701 | 0.0 | 78.12 Neigh | 0.2708 | 0.2708 | 0.2708 | 0.0 | 7.83 Comm | 0.13843 | 0.13843 | 0.13843 | 0.0 | 4.00 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.0044694 | 0.0044694 | 0.0044694 | 0.0 | 0.13 Other | | 0.3426 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 734 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 : 16002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16002 -516.11144 -516.11144 4173765.3 319544.05 3332841.9 8868910 -516.11144 0 16100 -532.40909 -532.40909 -7122878.3 -533415.6 -5651267.9 -15183951 -532.40909 0 16145 -532.44135 -532.44135 -8695.3294 10856.449 -3880.6941 -33061.744 -532.44135 0 Loop time of 1.11181 on 1 procs for 143 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.111441802 -532.44135312 -532.44135312 Force two-norm initial, final = 7586.65 28.9292 Force max component initial, final = 7038.46 26.0408 Final line search alpha, max atom move = 4.68765e-08 1.2207e-06 Iterations, force evaluations = 143 2881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87763 | 0.87763 | 0.87763 | 0.0 | 78.94 Neigh | 0.084074 | 0.084074 | 0.084074 | 0.0 | 7.56 Comm | 0.036374 | 0.036374 | 0.036374 | 0.0 | 3.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.0012345 | 0.0012345 | 0.0012345 | 0.0 | 0.11 Other | | 0.1125 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 239 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16145 -516.33633 -516.33633 5368860.7 410155.33 4269574.2 11426853 -516.33633 0 16200 -532.43372 -532.43372 -80421.067 4775.1499 -61003.921 -185034.43 -532.43372 0 16229 -532.43393 -532.43393 -8466.9097 10025.518 -3877.5814 -31548.665 -532.43393 0 Loop time of 0.576668 on 1 procs for 84 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.336333478 -532.433932237 -532.433932237 Force two-norm initial, final = 9693.32 28.4809 Force max component initial, final = 9015.58 24.8979 Final line search alpha, max atom move = 4.90274e-08 1.22068e-06 Iterations, force evaluations = 84 1739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4476 | 0.4476 | 0.4476 | 0.0 | 77.62 Neigh | 0.050117 | 0.050117 | 0.050117 | 0.0 | 8.69 Comm | 0.021523 | 0.021523 | 0.021523 | 0.0 | 3.73 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.13 Other | | 0.05666 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 144 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 : 16229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16229 -516.44087 -516.44087 5128986.6 377421.79 4080566.2 10928972 -516.44087 0 16300 -532.42553 -532.42553 -7028.5876 9341.4242 -2895.4634 -27531.724 -532.42553 0 16351 -532.42553 -532.42553 -6892.8778 9351.054 -2787.6397 -27242.048 -532.42553 0 Loop time of 0.970196 on 1 procs for 122 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.44087075 -532.42553086 -532.42553086 Force two-norm initial, final = 9277.44 26.2031 Force max component initial, final = 8629.93 21.5163 Final line search alpha, max atom move = 5.67335e-08 1.2207e-06 Iterations, force evaluations = 122 2679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7572 | 0.7572 | 0.7572 | 0.0 | 78.05 Neigh | 0.085614 | 0.085614 | 0.085614 | 0.0 | 8.82 Comm | 0.035184 | 0.035184 | 0.035184 | 0.0 | 3.63 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.0012181 | 0.0012181 | 0.0012181 | 0.0 | 0.13 Other | | 0.09096 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 234 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 : 16351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16351 -516.53823 -516.53823 4762159.3 337672.66 3790341.5 10158464 -516.53823 0 16400 -532.41636 -532.41636 -13594.762 8258.2545 -8278.4133 -40764.128 -532.41636 0 16500 -532.41641 -532.41641 -14019.083 8212.193 -8620.7879 -41648.655 -532.41641 0 16600 -532.4165 -532.4165 -13531.142 8214.9018 -8241.0499 -40567.279 -532.4165 0 16641 -532.41651 -532.41651 -14040.32 8183.9471 -8646.4315 -41658.475 -532.41651 0 Loop time of 2.01862 on 1 procs for 290 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.538234709 -532.416511657 -532.416511657 Force two-norm initial, final = 8629.15 34.4146 Force max component initial, final = 8027.87 32.9293 Final line search alpha, max atom move = 3.70704e-08 1.2207e-06 Iterations, force evaluations = 290 6045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5781 | 1.5781 | 1.5781 | 0.0 | 78.18 Neigh | 0.16254 | 0.16254 | 0.16254 | 0.0 | 8.05 Comm | 0.075011 | 0.075011 | 0.075011 | 0.0 | 3.72 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.002682 | 0.002682 | 0.002682 | 0.0 | 0.13 Other | | 0.2003 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 458 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 : 16641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16641 -516.62608 -516.62608 4266904.5 291807.55 3397717.7 9111188.2 -516.62608 0 16700 -524.6491 -524.6491 -157029.09 -12971.128 -122689.59 -335426.55 -524.6491 0 16800 -526.86334 -526.86334 -295848.91 -25475.952 -236254.56 -625816.21 -526.86334 0 16900 -526.90315 -526.90315 -54856.077 -7360.4029 -43495.682 -113712.15 -526.90315 0 17000 -531.18043 -531.18043 -1096113.5 -111449.03 -889841.57 -2287049.8 -531.18043 0 17100 -531.3376 -531.3376 -97898.791 9893.6417 -94506.72 -209083.3 -531.3376 0 17189 -531.33814 -531.33814 -16218.093 17328.386 -32235.087 -33747.579 -531.33814 0 Loop time of 4.25981 on 1 procs for 548 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -516.626082237 -531.338135661 -531.338135896 Force two-norm initial, final = 7744.93 47.5042 Force max component initial, final = 7205.95 26.7921 Final line search alpha, max atom move = 7.07791e-08 1.89632e-06 Iterations, force evaluations = 548 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3348 | 3.3348 | 3.3348 | 0.0 | 78.29 Neigh | 0.35715 | 0.35715 | 0.35715 | 0.0 | 8.38 Comm | 0.12937 | 0.12937 | 0.12937 | 0.0 | 3.04 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.0044897 | 0.0044897 | 0.0044897 | 0.0 | 0.11 Other | | 0.4339 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 869 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17189 -492.54087 -492.54087 -39104134 -2448400.8 -31173566 -83690436 -492.54087 0 17200 -515.74308 -515.74308 1020.9411 -361.64835 2639.4066 785.06497 -515.74308 0 17293 -522.75338 -522.75338 7232.8042 3670.2498 6453.3104 11574.852 -522.75338 0 Loop time of 0.624361 on 1 procs for 104 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 = -492.540865035 -522.753376714 -522.753376714 Force two-norm initial, final = 71936.3 11.4675 Force max component initial, final = 66472.3 9.19595 Final line search alpha, max atom move = 1.32744e-07 1.2207e-06 Iterations, force evaluations = 104 1861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49936 | 0.49936 | 0.49936 | 0.0 | 79.98 Neigh | 0.040639 | 0.040639 | 0.040639 | 0.0 | 6.51 Comm | 0.022216 | 0.022216 | 0.022216 | 0.0 | 3.56 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.14 Other | | 0.06128 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 116 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 : 17293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17293 -469.27131 -469.27131 20873238 1273103.2 16544352 44802258 -469.27131 0 17300 -515.75072 -515.75072 -137.91927 1440.4702 34.661173 -1888.8892 -515.75072 0 17400 -533.19592 -533.19592 -232959.94 -41950.607 -165163.49 -491765.71 -533.19592 0 17500 -533.19655 -533.19655 5467.6796 -15688.763 11546.326 20545.476 -533.19655 0 17581 -533.19701 -533.19701 -26448.745 -14057.193 -17730.778 -47558.263 -533.19701 0 Loop time of 1.57178 on 1 procs for 288 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 = -469.271306907 -533.19701335 -533.19701335 Force two-norm initial, final = 45277.6 50.6175 Force max component initial, final = 35358 37.6861 Final line search alpha, max atom move = 6.47827e-08 2.44141e-06 Iterations, force evaluations = 288 4452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2377 | 1.2377 | 1.2377 | 0.0 | 78.75 Neigh | 0.11128 | 0.11128 | 0.11128 | 0.0 | 7.08 Comm | 0.055226 | 0.055226 | 0.055226 | 0.0 | 3.51 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.0019968 | 0.0019968 | 0.0019968 | 0.0 | 0.13 Other | | 0.1655 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 312 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17581 -489.06382 -489.06382 -53326948 -3140247.8 -42404961 -1.1443564e+08 -489.06382 0 17600 -517.33144 -517.33144 24204.482 36205.092 25455.535 10952.818 -517.33144 0 17700 -532.40483 -532.40483 -1952.0824 12887.981 13745.644 -32489.872 -532.40483 0 17800 -532.40518 -532.40518 -143724.5 4572.1405 -97271.197 -338474.44 -532.40518 0 17840 -532.40531 -532.40531 -73382.289 8663.5508 -42211.653 -186598.76 -532.40531 0 Loop time of 2.04758 on 1 procs for 259 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.063823827 -532.405309141 -532.405309141 Force two-norm initial, final = 97917.4 150.774 Force max component initial, final = 90552.5 145.76 Final line search alpha, max atom move = 1.67495e-08 2.44141e-06 Iterations, force evaluations = 259 4911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6163 | 1.6163 | 1.6163 | 0.0 | 78.94 Neigh | 0.15225 | 0.15225 | 0.15225 | 0.0 | 7.44 Comm | 0.071446 | 0.071446 | 0.071446 | 0.0 | 3.49 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.002315 | 0.002315 | 0.002315 | 0.0 | 0.11 Other | | 0.2052 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 346 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 : 17840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17840 -516.83664 -516.83664 1212334.2 83105.638 965695.17 2588201.9 -516.83664 0 17900 -532.41909 -532.41909 -68888.852 8274.1689 -40303.359 -174637.37 -532.41909 0 18000 -532.41957 -532.41957 -66863.917 8241.7906 -38764.626 -170068.92 -532.41957 0 18100 -532.42017 -532.42017 -1468.641 11885.876 12473.201 -28765 -532.42017 0 18200 -532.43317 -532.43317 -120006.9 3589.3155 -81746.658 -281863.37 -532.43317 0 18269 -532.43427 -532.43427 -52929.163 7239.0902 -29200.429 -136826.15 -532.43427 0 Loop time of 3.04188 on 1 procs for 429 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.83664397 -532.43427185 -532.43427185 Force two-norm initial, final = 2180.72 129.86 Force max component initial, final = 2029.04 107.457 Final line search alpha, max atom move = 2.27198e-08 2.44141e-06 Iterations, force evaluations = 429 8340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3951 | 2.3951 | 2.3951 | 0.0 | 78.74 Neigh | 0.24271 | 0.24271 | 0.24271 | 0.0 | 7.98 Comm | 0.10343 | 0.10343 | 0.10343 | 0.0 | 3.40 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.00 Modify | 0.0036459 | 0.0036459 | 0.0036459 | 0.0 | 0.12 Other | | 0.297 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 673 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 : 18269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18269 -516.88311 -516.88311 108314.59 18471.648 98050.715 208421.4 -516.88311 0 18300 -532.43747 -532.43747 -80695.212 5064.7326 -51317.165 -195833.2 -532.43747 0 18400 -532.43802 -532.43802 -2111.2263 9179.5175 10357.027 -25870.224 -532.43802 0 18409 -532.43804 -532.43804 -78513.296 5093.3713 -49663.642 -190969.62 -532.43804 0 Loop time of 0.946366 on 1 procs for 140 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 = -516.883106839 -532.438035619 -532.438035619 Force two-norm initial, final = 183.466 156.135 Force max component initial, final = 163.687 150.029 Final line search alpha, max atom move = 1.62729e-08 2.44141e-06 Iterations, force evaluations = 140 2750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74258 | 0.74258 | 0.74258 | 0.0 | 78.47 Neigh | 0.075432 | 0.075432 | 0.075432 | 0.0 | 7.97 Comm | 0.03429 | 0.03429 | 0.03429 | 0.0 | 3.62 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.0012882 | 0.0012882 | 0.0012882 | 0.0 | 0.14 Other | | 0.09274 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 207 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18409 -516.87808 -516.87808 -1134281.2 -46138.147 -879152.35 -2477553 -516.87808 0 18474 -532.451 -532.451 -70713.884 1675.9077 -44558.204 -169259.35 -532.451 0 Loop time of 0.423651 on 1 procs for 65 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 = -516.878080965 -532.451000359 -532.451000359 Force two-norm initial, final = 2080.21 147.922 Force max component initial, final = 1947.29 133.237 Final line search alpha, max atom move = 1.83238e-08 2.44141e-06 Iterations, force evaluations = 65 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32226 | 0.32226 | 0.32226 | 0.0 | 76.07 Neigh | 0.044847 | 0.044847 | 0.044847 | 0.0 | 10.59 Comm | 0.015974 | 0.015974 | 0.015974 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.12 Other | | 0.04004 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 127 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 : 18474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18474 -516.85955 -516.85955 -2445342.1 -111659.5 -1913146 -5311220.9 -516.85955 0 18498 -520.16956 -520.16956 -171159.97 -13938.667 -134152.75 -365388.49 -520.16956 0 Loop time of 0.142161 on 1 procs for 24 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 = -516.859549152 -520.16955907 -520.16955907 Force two-norm initial, final = 4475.22 729.043 Force max component initial, final = 4182.21 290.049 Final line search alpha, max atom move = 3.36689e-08 9.76562e-06 Iterations, force evaluations = 24 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10673 | 0.10673 | 0.10673 | 0.0 | 75.08 Neigh | 0.01631 | 0.01631 | 0.01631 | 0.0 | 11.47 Comm | 0.0053949 | 0.0053949 | 0.0053949 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.13 Other | | 0.01353 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 44 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 : 18498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18498 -516.03439 -516.03439 -985369.88 -51114.077 -782651.18 -2122344.4 -516.03439 0 18500 -517.90092 -517.90092 -15354375 -34694818 -3025118.7 -8343189 -517.90092 0 18600 -527.53866 -527.53866 45431.303 223753.36 -26832.117 -60627.331 -527.53866 0 18700 -527.54895 -527.54895 100683.67 85060.962 55669.018 161321.01 -527.54895 0 18800 -527.55046 -527.55046 -4546.0232 10818.394 -9392.3426 -15064.121 -527.55046 0 18900 -535.06495 -535.06495 -12477634 -6536954.4 -8327186.9 -22568760 -535.06495 0 18994 -535.17002 -535.17002 -29115.393 -98697.59 532.96982 10818.441 -535.17002 0 Loop time of 2.98148 on 1 procs for 496 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.034394983 -535.170018543 -535.170018543 Force two-norm initial, final = 1842.19 94.343 Force max component initial, final = 1680.87 78.4245 Final line search alpha, max atom move = 6.22613e-08 4.88281e-06 Iterations, force evaluations = 496 8897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3878 | 2.3878 | 2.3878 | 0.0 | 80.09 Neigh | 0.18655 | 0.18655 | 0.18655 | 0.0 | 6.26 Comm | 0.10685 | 0.10685 | 0.10685 | 0.0 | 3.58 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.0039065 | 0.0039065 | 0.0039065 | 0.0 | 0.13 Other | | 0.2963 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 527 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 : 18994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18994 -478.28764 -478.28764 -71888456 -3181284 -57285849 -1.5519823e+08 -478.28764 0 19000 -522.73067 -522.73067 352206.81 17402.157 278170.07 761048.21 -522.73067 0 19100 -528.51445 -528.51445 -196353.48 -17890.876 -136815.95 -434353.6 -528.51445 0 19182 -528.52136 -528.52136 -40748.944 -10959.865 -14846.447 -96440.521 -528.52136 0 Loop time of 1.23843 on 1 procs for 188 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 = -478.287644962 -528.521361259 -528.521361259 Force two-norm initial, final = 132499 94.8739 Force max component initial, final = 122805 76.1014 Final line search alpha, max atom move = 3.2081e-08 2.44141e-06 Iterations, force evaluations = 188 3553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97233 | 0.97233 | 0.97233 | 0.0 | 78.51 Neigh | 0.10048 | 0.10048 | 0.10048 | 0.0 | 8.11 Comm | 0.044594 | 0.044594 | 0.044594 | 0.0 | 3.60 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.0015659 | 0.0015659 | 0.0015659 | 0.0 | 0.13 Other | | 0.1194 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 282 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19182 -516.27017 -516.27017 -8618757.9 -7751367.6 -4767733.4 -13337172 -516.27017 0 19200 -528.53137 -528.53137 -436761.68 -20173.405 -325741.21 -964370.42 -528.53137 0 19300 -528.53213 -528.53213 -57173.959 -3996.3615 -28407.718 -139117.8 -528.53213 0 19340 -528.53219 -528.53219 -58727.907 -4068.1694 -29630.131 -142485.42 -528.53219 0 Loop time of 1.0788 on 1 procs for 158 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.270169803 -528.532190828 -528.532190828 Force two-norm initial, final = 12902.3 116.919 Force max component initial, final = 10549.2 112.438 Final line search alpha, max atom move = 2.17134e-08 2.44141e-06 Iterations, force evaluations = 158 3165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84288 | 0.84288 | 0.84288 | 0.0 | 78.13 Neigh | 0.09063 | 0.09063 | 0.09063 | 0.0 | 8.40 Comm | 0.039628 | 0.039628 | 0.039628 | 0.0 | 3.67 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.0013969 | 0.0013969 | 0.0013969 | 0.0 | 0.13 Other | | 0.1042 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 254 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 : 19340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19340 -516.21976 -516.21976 -6846347.4 -276634.98 -5349169.7 -14913238 -516.21976 0 19392 -527.58785 -527.58785 -34552.939 -13047.787 -30266.698 -60344.331 -527.58785 0 Loop time of 0.358586 on 1 procs for 52 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 = -516.219756301 -527.58785453 -527.58785453 Force two-norm initial, final = 12613.8 65.4608 Force max component initial, final = 11773.8 48.1231 Final line search alpha, max atom move = 5.07325e-08 2.44141e-06 Iterations, force evaluations = 52 891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27114 | 0.27114 | 0.27114 | 0.0 | 75.62 Neigh | 0.037632 | 0.037632 | 0.037632 | 0.0 | 10.49 Comm | 0.013574 | 0.013574 | 0.013574 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.13 Other | | 0.03577 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 94 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 : 19392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19392 -498.42041 -498.42041 -25620174 -992644.23 -20454700 -55413177 -498.42041 0 19400 -517.8199 -517.8199 675.63133 1675.5898 5634.6429 -5283.3387 -517.8199 0 19500 -524.02458 -524.02458 -6119.0125 -19369.945 -13750.548 14763.455 -524.02458 0 19545 -524.02534 -524.02534 -43698.145 -20773.043 -43952.984 -66368.407 -524.02534 0 Loop time of 1.01538 on 1 procs for 153 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -498.420405943 -524.025338846 -524.025338846 Force two-norm initial, final = 48624.4 88.0815 Force max component initial, final = 44092.1 53.0981 Final line search alpha, max atom move = 4.59791e-08 2.44141e-06 Iterations, force evaluations = 153 2878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80431 | 0.80431 | 0.80431 | 0.0 | 79.21 Neigh | 0.071398 | 0.071398 | 0.071398 | 0.0 | 7.03 Comm | 0.036709 | 0.036709 | 0.036709 | 0.0 | 3.62 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.01 Modify | 0.0013154 | 0.0013154 | 0.0013154 | 0.0 | 0.13 Other | | 0.1016 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 192 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 : 19545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19545 -515.8219 -515.8219 -6306553.4 -248773.13 -5085018.7 -13585868 -515.8219 0 19600 -524.03269 -524.03269 -41817.628 -19505.734 -41951.928 -63995.223 -524.03269 0 19700 -524.03453 -524.03453 -237662.9 -26577.03 -199342.78 -487068.91 -524.03453 0 19800 -528.23631 -528.23631 -54438.419 -17781.015 -50952.915 -94581.326 -528.23631 0 19900 -528.23696 -528.23696 -91427.164 -19012.009 -80623.382 -174646.1 -528.23696 0 20000 -528.24016 -528.24016 -97264.22 -18714.052 -85109.782 -187968.83 -528.24016 0 20053 -528.24037 -528.24037 -21184.253 -15902.618 -24021.943 -23628.199 -528.24037 0 Loop time of 3.36805 on 1 procs for 508 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -515.821895843 -528.240363379 -528.240367671 Force two-norm initial, final = 11732 39.9687 Force max component initial, final = 10845 19.1793 Final line search alpha, max atom move = 1.0808e-08 2.0729e-07 Iterations, force evaluations = 508 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6728 | 2.6728 | 2.6728 | 0.0 | 79.36 Neigh | 0.24106 | 0.24106 | 0.24106 | 0.0 | 7.16 Comm | 0.12128 | 0.12128 | 0.12128 | 0.0 | 3.60 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.0044198 | 0.0044198 | 0.0044198 | 0.0 | 0.13 Other | | 0.3283 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 661 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 : 20053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20053 -512.9863 -512.9863 38956852 1333023.8 31192250 84345281 -512.9863 0 20100 -519.92646 -519.92646 -13176.92 4885.7397 -10733.684 -33682.815 -519.92646 0 20200 -519.92738 -519.92738 -1585.1138 5273.8492 -1498.9213 -8530.2694 -519.92738 0 20300 -521.64455 -521.64455 -365751.17 -360162.7 -209083.99 -528006.82 -521.64455 0 20343 -521.64462 -521.64462 -316583.7 -334865.97 -176221.05 -438664.07 -521.64462 0 Loop time of 1.97063 on 1 procs for 290 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 = -512.986299824 -521.644624309 -521.644624309 Force two-norm initial, final = 74829.3 523.787 Force max component initial, final = 67272.7 351.547 Final line search alpha, max atom move = 2.7779e-08 9.76562e-06 Iterations, force evaluations = 290 5485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5348 | 1.5348 | 1.5348 | 0.0 | 77.88 Neigh | 0.16869 | 0.16869 | 0.16869 | 0.0 | 8.56 Comm | 0.071895 | 0.071895 | 0.071895 | 0.0 | 3.65 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Modify | 0.0025053 | 0.0025053 | 0.0025053 | 0.0 | 0.13 Other | | 0.1927 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 454 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 : 20343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20343 -515.33862 -515.33862 -4501734.4 -178605.46 -3617404.5 -9709193.3 -515.33862 0 20400 -517.67873 -517.67873 -5452.9383 3418.4635 2495.1927 -22272.471 -517.67873 0 20432 -517.68256 -517.68256 -7505.1127 1236.0269 1160.278 -24911.643 -517.68256 0 Loop time of 0.954294 on 1 procs for 89 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.338616102 -517.682564635 -517.682564635 Force two-norm initial, final = 8521.76 21.4752 Force max component initial, final = 7808.63 19.7582 Final line search alpha, max atom move = 1.23564e-07 2.44141e-06 Iterations, force evaluations = 89 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75313 | 0.75313 | 0.75313 | 0.0 | 78.92 Neigh | 0.05067 | 0.05067 | 0.05067 | 0.0 | 5.31 Comm | 0.037214 | 0.037214 | 0.037214 | 0.0 | 3.90 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.08 Other | | 0.1125 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 137 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 : 20432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20432 -517.68405 -517.68405 -7482.5597 1272.6882 1130.057 -24850.424 -517.68405 0 20455 -517.68406 -517.68406 -7387.5265 1323.2823 1145.9254 -24631.787 -517.68406 0 Loop time of 0.187967 on 1 procs for 23 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.684050857 -517.684063145 -517.684063145 Force two-norm initial, final = 21.3304 21.1522 Force max component initial, final = 19.6012 19.4288 Final line search alpha, max atom move = 1.25659e-07 2.44141e-06 Iterations, force evaluations = 23 459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14417 | 0.14417 | 0.14417 | 0.0 | 76.70 Neigh | 0.01764 | 0.01764 | 0.01764 | 0.0 | 9.38 Comm | 0.0069959 | 0.0069959 | 0.0069959 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.13 Other | | 0.01892 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 42 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 : 20455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20455 -517.68583 -517.68583 -7371.293 1349.0878 1112.2377 -24575.205 -517.68583 0 20469 -517.68584 -517.68584 -7407.5465 1324.9334 1102.0139 -24649.587 -517.68584 0 Loop time of 0.12537 on 1 procs for 14 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.685826363 -517.685838594 -517.685838594 Force two-norm initial, final = 21.1109 21.171 Force max component initial, final = 19.3841 19.4429 Final line search alpha, max atom move = 1.25568e-07 2.44141e-06 Iterations, force evaluations = 14 279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096083 | 0.096083 | 0.096083 | 0.0 | 76.64 Neigh | 0.011358 | 0.011358 | 0.011358 | 0.0 | 9.06 Comm | 0.0046477 | 0.0046477 | 0.0046477 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.14 Other | | 0.01311 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 24 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 : 20469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20469 -517.68791 -517.68791 -7398.3288 1338.4224 1064.74 -24598.149 -517.68791 0 20500 -517.68793 -517.68793 7725.0696 9943.2618 4067.7052 9164.2418 -517.68793 0 20513 -517.68794 -517.68794 -7449.1705 1299.2824 1045.9406 -24692.734 -517.68794 0 Loop time of 0.495627 on 1 procs for 44 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.687905863 -517.687941296 -517.687941296 Force two-norm initial, final = 21.1329 21.2087 Force max component initial, final = 19.4023 19.477 Final line search alpha, max atom move = 1.25348e-07 2.44141e-06 Iterations, force evaluations = 44 877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40372 | 0.40372 | 0.40372 | 0.0 | 81.46 Neigh | 0.031656 | 0.031656 | 0.031656 | 0.0 | 6.39 Comm | 0.013593 | 0.013593 | 0.013593 | 0.0 | 2.74 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.10 Other | | 0.04616 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 76 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 : 20513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20513 -517.69034 -517.69034 -7447.2004 1300.057 1005.0604 -24646.719 -517.69034 0 20600 -517.70192 -517.70192 -487.01275 -2698.2579 -2437.8099 3675.0295 -517.70192 0 20700 -520.69812 -520.69812 48923.345 17193.037 -2284.8221 131861.82 -520.69812 0 20800 -520.69975 -520.69975 49282.221 22397.518 -6715.9468 132165.09 -520.69975 0 20900 -520.70042 -520.70042 71282.678 -977.75608 33572.103 181253.69 -520.70042 0 20952 -520.70072 -520.70072 46490.825 22271.704 -8654.5264 125855.3 -520.70072 0 Loop time of 4.12212 on 1 procs for 439 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.690341138 -520.700724846 -520.700724846 Force two-norm initial, final = 21.174 106.892 Force max component initial, final = 19.4407 100.482 Final line search alpha, max atom move = 4.85937e-08 4.88281e-06 Iterations, force evaluations = 439 8280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1241 | 3.1241 | 3.1241 | 0.0 | 75.79 Neigh | 0.38455 | 0.38455 | 0.38455 | 0.0 | 9.33 Comm | 0.12963 | 0.12963 | 0.12963 | 0.0 | 3.14 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.00 Modify | 0.0042169 | 0.0042169 | 0.0042169 | 0.0 | 0.10 Other | | 0.4795 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 586 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 : 20952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20952 -520.703 -520.703 46494.987 22288.142 -8699.657 125896.47 -520.703 0 21000 -520.71088 -520.71088 1350614.6 390195.4 683437.18 2978211.3 -520.71088 0 21099 -520.71617 -520.71617 54708.178 -10556.028 32088.036 142592.53 -520.71617 0 Loop time of 1.20516 on 1 procs for 147 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.703001747 -520.716167112 -520.716167112 Force two-norm initial, final = 106.111 118.083 Force max component initial, final = 99.6209 112.723 Final line search alpha, max atom move = 4.33168e-08 4.88281e-06 Iterations, force evaluations = 147 2854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9382 | 0.9382 | 0.9382 | 0.0 | 77.85 Neigh | 0.094017 | 0.094017 | 0.094017 | 0.0 | 7.80 Comm | 0.044199 | 0.044199 | 0.044199 | 0.0 | 3.67 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.0016413 | 0.0016413 | 0.0016413 | 0.0 | 0.14 Other | | 0.1271 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 216 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 : 21099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21099 -520.7188 -520.7188 54704.416 -10554.772 32039.128 142628.89 -520.7188 0 21100 -520.7188 -520.7188 54692.646 -10557.062 32031.911 142603.09 -520.7188 0 21104 -520.7188 -520.7188 54691.874 -10557.213 32031.438 142601.4 -520.7188 0 Loop time of 0.0435209 on 1 procs for 5 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.718796599 -520.718796603 -520.718796603 Force two-norm initial, final = 118.122 118.099 Force max component initial, final = 112.776 112.754 Final line search alpha, max atom move = 4.33048e-08 4.88281e-06 Iterations, force evaluations = 5 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032768 | 0.032768 | 0.032768 | 0.0 | 75.29 Neigh | 0.0045922 | 0.0045922 | 0.0045922 | 0.0 | 10.55 Comm | 0.0016391 | 0.0016391 | 0.0016391 | 0.0 | 3.77 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.06 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.13 Other | | 0.004436 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 10 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 : 21104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21104 -520.72178 -520.72178 54681.605 -10567.845 31979.102 142633.56 -520.72178 0 21141 -520.72188 -520.72188 54691.646 -10304.979 31752.944 142626.97 -520.72188 0 Loop time of 0.299959 on 1 procs for 37 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.721784119 -520.721879371 -520.721879371 Force two-norm initial, final = 118.115 118.058 Force max component initial, final = 112.78 112.774 Final line search alpha, max atom move = 4.32974e-08 4.88281e-06 Iterations, force evaluations = 37 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23373 | 0.23373 | 0.23373 | 0.0 | 77.92 Neigh | 0.02348 | 0.02348 | 0.02348 | 0.0 | 7.83 Comm | 0.010918 | 0.010918 | 0.010918 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.13 Other | | 0.03144 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 54 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 : 21141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21141 -520.72525 -520.72525 54675.772 -10325.457 31697.415 142655.36 -520.72525 0 21180 -520.72539 -520.72539 54480.397 4460.2701 17317.542 141663.38 -520.72539 0 Loop time of 0.339046 on 1 procs for 39 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.72524552 -520.72539015 -520.72539015 Force two-norm initial, final = 118.071 115.682 Force max component initial, final = 112.797 112.011 Final line search alpha, max atom move = 4.35923e-08 4.88281e-06 Iterations, force evaluations = 39 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25725 | 0.25725 | 0.25725 | 0.0 | 75.87 Neigh | 0.033516 | 0.033516 | 0.033516 | 0.0 | 9.89 Comm | 0.012822 | 0.012822 | 0.012822 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.13 Other | | 0.03501 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 76 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 : 21180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21180 -520.72915 -520.72915 54460.076 4432.558 17259.117 141688.55 -520.72915 0 21200 -520.72922 -520.72922 36230.377 33280.021 -25121.632 100532.74 -520.72922 0 21300 -520.72963 -520.72963 24450.037 33656.797 -34833.333 74526.646 -520.72963 0 21400 -520.73027 -520.73027 -1862.1748 -10841.283 -12888.75 18143.51 -520.73027 0 21500 -520.73169 -520.73169 57009.58 24045.09 915.12146 146068.53 -520.73169 0 21600 -520.73205 -520.73205 -22783.245 -11025.103 -29089.185 -28235.448 -520.73205 0 21692 -521.10416 -521.10416 -3213.0986 -185.99764 -4688.0901 -4765.2079 -521.10416 0 Loop time of 4.34219 on 1 procs for 512 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -520.729147652 -521.104161933 -521.104162081 Force two-norm initial, final = 115.695 9.42583 Force max component initial, final = 112.031 6.29778 Final line search alpha, max atom move = 8.17286e-07 5.14709e-06 Iterations, force evaluations = 512 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4065 | 3.4065 | 3.4065 | 0.0 | 78.45 Neigh | 0.32017 | 0.32017 | 0.32017 | 0.0 | 7.37 Comm | 0.16065 | 0.16065 | 0.16065 | 0.0 | 3.70 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.00 Modify | 0.0057034 | 0.0057034 | 0.0057034 | 0.0 | 0.13 Other | | 0.4491 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 744 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 : 21692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21692 -521.1086 -521.1086 -3238.7594 -223.75236 -4749.8464 -4742.6794 -521.1086 0 21700 -521.10861 -521.10861 -30651.409 -7121.662 -19932.853 -64899.711 -521.10861 0 21800 -521.10882 -521.10882 -31508.164 -30160.123 1686.2489 -66050.619 -521.10882 0 21900 -521.10947 -521.10947 16596.852 5585.0243 5532.8882 38672.643 -521.10947 0 22000 -521.11002 -521.11002 -1606.3618 315.95267 -3831.4952 -1303.543 -521.11002 0 22100 -521.11315 -521.11315 -21356.41 -35590.124 15421.665 -43900.772 -521.11315 0 22200 -521.12558 -521.12558 64947.966 -59160.088 107896.28 146107.7 -521.12558 0 22218 -521.12626 -521.12626 -15144.549 -3551.4431 -9482.1753 -32400.029 -521.12626 0 Loop time of 4.1825 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 = max force evaluations Energy initial, next-to-last, final = -521.108603337 -521.126253662 -521.126255077 Force two-norm initial, final = 9.437 30.6652 Force max component initial, final = 6.29778 25.4446 Final line search alpha, max atom move = 8.68355e-07 2.20949e-05 Iterations, force evaluations = 526 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.31 | 3.31 | 3.31 | 0.0 | 79.14 Neigh | 0.2566 | 0.2566 | 0.2566 | 0.0 | 6.14 Comm | 0.15381 | 0.15381 | 0.15381 | 0.0 | 3.68 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.00 Modify | 0.005682 | 0.005682 | 0.005682 | 0.0 | 0.14 Other | | 0.4563 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 578 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 : 22218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22218 -521.13114 -521.13114 -15170.728 -3587.593 -9545.5516 -32379.039 -521.13114 0 22300 -521.13128 -521.13128 -11278.956 -1761.8448 -8207.6331 -23867.389 -521.13128 0 22400 -521.13337 -521.13337 -341.71141 -3161.6625 1879.9932 256.53508 -521.13337 0 22500 -521.13538 -521.13538 11396.139 -42065.194 48755.232 27498.378 -521.13538 0 22600 -521.13633 -521.13633 3064.7958 -37513.602 37749.24 8958.7496 -521.13633 0 22700 -521.13733 -521.13733 115041.55 -133068.93 218913.43 259280.15 -521.13733 0 22732 -521.1381 -521.1381 4136.6929 1307.4995 1202.4343 9900.1449 -521.1381 0 Loop time of 4.31924 on 1 procs for 514 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.131142292 -521.138096128 -521.138096202 Force two-norm initial, final = 30.6823 8.69446 Force max component initial, final = 25.4493 7.78062 Final line search alpha, max atom move = 3.91115e-07 3.04311e-06 Iterations, force evaluations = 514 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3999 | 3.3999 | 3.3999 | 0.0 | 78.72 Neigh | 0.30006 | 0.30006 | 0.30006 | 0.0 | 6.95 Comm | 0.15634 | 0.15634 | 0.15634 | 0.0 | 3.62 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.00 Modify | 0.0057607 | 0.0057607 | 0.0057607 | 0.0 | 0.13 Other | | 0.457 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 649 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 : 22732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22732 -521.14337 -521.14337 4110.7153 1274.7576 1137.4942 9919.8942 -521.14337 0 22800 -521.14399 -521.14399 6595.8789 85.627908 4273.0105 15428.998 -521.14399 0 22828 -521.14447 -521.14447 3387.9345 1179.0043 678.2003 8306.599 -521.14447 0 Loop time of 0.825266 on 1 procs for 96 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 = -521.143368541 -521.144470913 -521.144470913 Force two-norm initial, final = 8.70263 7.64141 Force max component initial, final = 7.79874 6.53031 Final line search alpha, max atom move = 7.47715e-07 4.88281e-06 Iterations, force evaluations = 96 1893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65482 | 0.65482 | 0.65482 | 0.0 | 79.35 Neigh | 0.054738 | 0.054738 | 0.054738 | 0.0 | 6.63 Comm | 0.029467 | 0.029467 | 0.029467 | 0.0 | 3.57 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 0.14 Other | | 0.08508 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 128 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 : 22828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22828 -521.15009 -521.15009 3362.928 1151.4198 611.79972 8325.5645 -521.15009 0 22842 -521.15009 -521.15009 3065.165 1079.1887 444.61331 7671.6931 -521.15009 0 Loop time of 0.114399 on 1 procs for 14 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 = -521.150086346 -521.150086353 -521.150086353 Force two-norm initial, final = 7.64893 7.2611 Force max component initial, final = 6.54558 6.0315 Final line search alpha, max atom move = 8.09531e-07 4.88269e-06 Iterations, force evaluations = 14 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085888 | 0.085888 | 0.085888 | 0.0 | 75.08 Neigh | 0.012013 | 0.012013 | 0.012013 | 0.0 | 10.50 Comm | 0.0044725 | 0.0044725 | 0.0044725 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.12 Other | | 0.01189 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 28 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 : 22842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22842 -521.15601 -521.15601 3041.6934 1058.0537 376.92473 7690.1018 -521.15601 0 22900 -521.15821 -521.15821 980.6004 -1209.2824 999.36297 3151.7206 -521.15821 0 23000 -521.15868 -521.15868 -7972.3092 110.44747 -7375.9748 -16651.4 -521.15868 0 23054 -521.16019 -521.16019 3169.8269 -1530.4585 3106.7751 7933.1641 -521.16019 0 Loop time of 1.83053 on 1 procs for 212 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.15600546 -521.160186135 -521.160186135 Force two-norm initial, final = 7.2695 8.46605 Force max component initial, final = 6.04598 6.23657 Final line search alpha, max atom move = 3.91466e-07 2.4414e-06 Iterations, force evaluations = 212 4075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4537 | 1.4537 | 1.4537 | 0.0 | 79.42 Neigh | 0.11688 | 0.11688 | 0.11688 | 0.0 | 6.39 Comm | 0.061965 | 0.061965 | 0.061965 | 0.0 | 3.39 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.0022588 | 0.0022588 | 0.0022588 | 0.0 | 0.12 Other | | 0.1957 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 267 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 : 23054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23054 -521.16638 -521.16638 3147.9391 -1544.6972 3038.0041 7950.5105 -521.16638 0 23100 -521.16646 -521.16646 109967.35 -673.75307 87122.868 243452.94 -521.16646 0 23200 -521.16727 -521.16727 -11911.545 970.43859 -11325.523 -25379.55 -521.16727 0 23300 -521.18253 -521.18253 26801.624 7059.7977 14087.335 59257.738 -521.18253 0 23400 -521.1856 -521.1856 8662.4603 -867.75768 7246.275 19608.864 -521.1856 0 23500 -521.18638 -521.18638 176.08713 -1752.0281 1356.4708 923.81867 -521.18638 0 23570 -521.18683 -521.18683 24153.92 -40124.536 57235.548 55350.748 -521.18683 0 Loop time of 4.21563 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.166378666 -521.186818657 -521.186828916 Force two-norm initial, final = 8.46382 75.9295 Force max component initial, final = 6.25155 45.0815 Final line search alpha, max atom move = 5.40537e-08 2.43682e-06 Iterations, force evaluations = 516 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3017 | 3.3017 | 3.3017 | 0.0 | 78.32 Neigh | 0.30411 | 0.30411 | 0.30411 | 0.0 | 7.21 Comm | 0.15425 | 0.15425 | 0.15425 | 0.0 | 3.66 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.00 Modify | 0.0057678 | 0.0057678 | 0.0057678 | 0.0 | 0.14 Other | | 0.4497 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 698 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 : 23570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23570 -521.1933 -521.1933 24132.102 -40133.488 57165.988 55363.806 -521.1933 0 23600 -521.19336 -521.19336 7004.757 3668.5601 1506.7832 15838.928 -521.19336 0 23700 -521.20093 -521.20093 3538.8664 1418.0169 983.85836 8214.724 -521.20093 0 23800 -521.23153 -521.23153 33988.467 3363.5453 23642.361 74959.493 -521.23153 0 23817 -521.23153 -521.23153 -20619.984 -4491.7276 -12062.007 -45306.217 -521.23153 0 Loop time of 2.07275 on 1 procs for 247 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -521.193298313 -521.231529739 -521.231529739 Force two-norm initial, final = 75.919 38.4825 Force max component initial, final = 44.9874 35.6308 Final line search alpha, max atom move = 1.14355e-07 4.07456e-06 Iterations, force evaluations = 247 4694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6265 | 1.6265 | 1.6265 | 0.0 | 78.47 Neigh | 0.13882 | 0.13882 | 0.13882 | 0.0 | 6.70 Comm | 0.073388 | 0.073388 | 0.073388 | 0.0 | 3.54 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.0026612 | 0.0026612 | 0.0026612 | 0.0 | 0.13 Other | | 0.2313 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 311 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 : 23817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23817 -521.23828 -521.23828 -20645.451 -4499.0762 -12131.912 -45305.364 -521.23828 0 23900 -521.23869 -521.23869 60972.266 -12107.321 59741.043 135283.08 -521.23869 0 24000 -522.84004 -522.84004 1592225.5 802710.3 469304.83 3504661.3 -522.84004 0 24100 -522.87795 -522.87795 4167.9374 1207.2835 3470.1122 7826.4166 -522.87795 0 24200 -522.87802 -522.87802 5426.0456 2585.0899 3066.7585 10626.288 -522.87802 0 24300 -522.87812 -522.87812 4969.3445 831.21919 4451.5811 9625.2332 -522.87812 0 24337 -522.87813 -522.87813 5765.408 13497.976 -7621.9154 11420.163 -522.87813 0 Loop time of 4.23187 on 1 procs for 520 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.238275263 -522.878124445 -522.878125779 Force two-norm initial, final = 38.5951 16.3289 Force max component initial, final = 35.7401 10.8223 Final line search alpha, max atom move = 5.97541e-08 6.46675e-07 Iterations, force evaluations = 520 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3314 | 3.3314 | 3.3314 | 0.0 | 78.72 Neigh | 0.29922 | 0.29922 | 0.29922 | 0.0 | 7.07 Comm | 0.15304 | 0.15304 | 0.15304 | 0.0 | 3.62 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.00 Modify | 0.0055649 | 0.0055649 | 0.0055649 | 0.0 | 0.13 Other | | 0.4426 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 699 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 : 24337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24337 -522.88467 -522.88467 5719.5362 13507.136 -7707.6419 11359.114 -522.88467 0 24400 -522.89089 -522.89089 -8805.6524 -1883.631 -5663.3352 -18869.991 -522.89089 0 24500 -522.89093 -522.89093 10618.415 3114.5894 5050.3997 23690.257 -522.89093 0 24600 -522.89155 -522.89155 5659.7836 5032.9703 -800.36524 12746.746 -522.89155 0 24700 -522.89157 -522.89157 -1699.8857 -215.37995 -1417.0829 -3467.1941 -522.89157 0 24800 -522.89164 -522.89164 -132.78722 786.32044 -1152.7125 -31.96954 -522.89164 0 24857 -522.89169 -522.89169 -12443.457 -1919.2626 -8397.1803 -27013.927 -522.89169 0 Loop time of 4.3867 on 1 procs for 520 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.88467017 -522.891686783 -522.891686789 Force two-norm initial, final = 16.3062 23.3721 Force max component initial, final = 10.708 21.428 Final line search alpha, max atom move = 2.32551e-08 4.98311e-07 Iterations, force evaluations = 520 10021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4266 | 3.4266 | 3.4266 | 0.0 | 78.11 Neigh | 0.32451 | 0.32451 | 0.32451 | 0.0 | 7.40 Comm | 0.17402 | 0.17402 | 0.17402 | 0.0 | 3.97 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.0056376 | 0.0056376 | 0.0056376 | 0.0 | 0.13 Other | | 0.4558 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 731 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 : 24857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24857 -522.89818 -522.89818 -12458.892 -1902.5669 -8460.408 -27013.7 -522.89818 0 24900 -522.8982 -522.8982 14482.618 4741.5058 6678.5542 32027.794 -522.8982 0 25000 -522.89827 -522.89827 1157.3935 -143.74364 848.96827 2766.9559 -522.89827 0 25100 -522.89855 -522.89855 -706.29023 -1002.2943 228.72234 -1345.2987 -522.89855 0 25200 -522.89861 -522.89861 48600.49 -33081.4 72239.21 106643.66 -522.89861 0 25238 -522.89866 -522.89866 12738.049 7269.4205 2838.5314 28106.195 -522.89866 0 Loop time of 3.21361 on 1 procs for 381 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 = -522.898178671 -522.898658969 -522.898658969 Force two-norm initial, final = 23.3743 24.6031 Force max component initial, final = 21.4149 22.2804 Final line search alpha, max atom move = 2.19153e-07 4.88281e-06 Iterations, force evaluations = 381 7352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4959 | 2.4959 | 2.4959 | 0.0 | 77.67 Neigh | 0.26058 | 0.26058 | 0.26058 | 0.0 | 8.11 Comm | 0.11746 | 0.11746 | 0.11746 | 0.0 | 3.66 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.00 Modify | 0.0041704 | 0.0041704 | 0.0041704 | 0.0 | 0.13 Other | | 0.3354 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 598 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 : 25238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25238 -522.90506 -522.90506 12717.796 7292.4149 2770.1418 28090.83 -522.90506 0 25300 -522.90591 -522.90591 4573.3931 4786.3557 -1189.9739 10123.797 -522.90591 0 25400 -522.93026 -522.93026 77880.313 12324.702 58726.261 162589.98 -522.93026 0 25500 -522.93041 -522.93041 8360.2922 8425.2455 6310.5986 10345.032 -522.93041 0 25600 -522.93265 -522.93265 4794.5065 13467.118 -3423.6986 4340.1001 -522.93265 0 25700 -522.93453 -522.93453 2359.4373 2858.1725 3689.7919 530.34751 -522.93453 0 25784 -522.93459 -522.93459 13891.408 10086.704 5683.8635 25903.657 -522.93459 0 Loop time of 4.28027 on 1 procs for 546 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.90506411 -522.934590797 -522.934590909 Force two-norm initial, final = 24.5909 22.9828 Force max component initial, final = 22.2675 20.5189 Final line search alpha, max atom move = 4.08852e-07 8.38918e-06 Iterations, force evaluations = 546 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3889 | 3.3889 | 3.3889 | 0.0 | 79.18 Neigh | 0.26939 | 0.26939 | 0.26939 | 0.0 | 6.29 Comm | 0.15123 | 0.15123 | 0.15123 | 0.0 | 3.53 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00563 | 0.00563 | 0.00563 | 0.0 | 0.13 Other | | 0.465 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 610 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 : 25784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25784 -522.94091 -522.94091 13884.524 10127.555 5614.4004 25911.617 -522.94091 0 25800 -522.94091 -522.94091 -7161.2857 2969.7436 -4189.1783 -20264.422 -522.94091 0 25900 -522.94096 -522.94096 9055.7454 -725.40352 12510.678 15381.961 -522.94096 0 26000 -522.94113 -522.94113 5308.4742 5581.3094 3006.2136 7337.8997 -522.94113 0 26100 -522.94141 -522.94141 -1191.4992 -527.50021 3546.0844 -6593.0817 -522.94141 0 26200 -522.9415 -522.9415 3518.8701 269.27572 6433.7074 3853.627 -522.9415 0 26300 -522.94164 -522.94164 1992.8119 1902.5557 3394.9714 680.90845 -522.94164 0 26332 -522.94166 -522.94166 -1305.0539 6059.0808 -3433.7802 -6540.4623 -522.94166 0 Loop time of 4.11708 on 1 procs for 548 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.940910317 -522.941659476 -522.941659947 Force two-norm initial, final = 22.9006 8.17677 Force max component initial, final = 20.4274 5.15768 Final line search alpha, max atom move = 2.01059e-07 1.037e-06 Iterations, force evaluations = 548 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3593 | 3.3593 | 3.3593 | 0.0 | 81.60 Neigh | 0.13995 | 0.13995 | 0.13995 | 0.0 | 3.40 Comm | 0.16351 | 0.16351 | 0.16351 | 0.0 | 3.97 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.0056722 | 0.0056722 | 0.0056722 | 0.0 | 0.14 Other | | 0.4485 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 317 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 : 26332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26332 -522.94779 -522.94779 -1311.8872 6104.9241 -3504.0351 -6536.5506 -522.94779 0 26400 -522.94875 -522.94875 -6103.5968 -5515.9908 2768.3975 -15563.197 -522.94875 0 26500 -522.94879 -522.94879 197.04429 387.2118 1878.9284 -1675.0073 -522.94879 0 26600 -522.94964 -522.94964 1846.9749 799.17606 678.50434 4063.2442 -522.94964 0 26700 -522.94994 -522.94994 1128.4058 119.17478 744.72277 2521.3199 -522.94994 0 26800 -522.94995 -522.94995 2062.2378 -1018.2375 2631.8835 4573.0674 -522.94995 0 26844 -522.95004 -522.95004 2875.5329 2150.3896 127.12552 6349.0835 -522.95004 0 Loop time of 4.24842 on 1 procs for 512 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.947787265 -522.950039517 -522.950039525 Force two-norm initial, final = 8.2153 5.61445 Force max component initial, final = 5.15439 5.01272 Final line search alpha, max atom move = 1.57662e-06 7.90314e-06 Iterations, force evaluations = 512 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4027 | 3.4027 | 3.4027 | 0.0 | 80.09 Neigh | 0.2186 | 0.2186 | 0.2186 | 0.0 | 5.15 Comm | 0.15571 | 0.15571 | 0.15571 | 0.0 | 3.67 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.005749 | 0.005749 | 0.005749 | 0.0 | 0.14 Other | | 0.4655 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 485 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 : 26844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26844 -522.95591 -522.95591 2868.0783 2199.8028 56.16599 6348.2662 -522.95591 0 26883 -522.95591 -522.95591 5234.0637 1656.3855 2502.2671 11543.538 -522.95591 0 Loop time of 0.357988 on 1 procs for 39 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -522.955911623 -522.955911861 -522.955911861 Force two-norm initial, final = 5.62551 9.6235 Force max component initial, final = 5.01153 9.11285 Final line search alpha, max atom move = 9.03501e-08 8.23347e-07 Iterations, force evaluations = 39 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28022 | 0.28022 | 0.28022 | 0.0 | 78.28 Neigh | 0.027401 | 0.027401 | 0.027401 | 0.0 | 7.65 Comm | 0.012936 | 0.012936 | 0.012936 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.13 Other | | 0.03697 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 64 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 : 26883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26883 -522.96149 -522.96149 5226.5068 1709.8938 2430.6492 11538.977 -522.96149 0 26900 -522.96149 -522.96149 4486.4831 1423.6628 2119.7115 9916.075 -522.96149 0 27000 -522.96154 -522.96154 3259.4853 -630.64272 3214.9445 7194.154 -522.96154 0 27100 -522.96155 -522.96155 6952.394 4034.9498 1502.1324 15320.1 -522.96155 0 27200 -522.96488 -522.96488 452453.38 -4136.2506 372636.95 988859.44 -522.96488 0 27259 -522.96797 -522.96797 943.12546 148.66499 463.41546 2217.2959 -522.96797 0 Loop time of 3.95467 on 1 procs for 376 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.961485948 -522.967965628 -522.967965628 Force two-norm initial, final = 9.61483 2.06093 Force max component initial, final = 9.10925 1.75026 Final line search alpha, max atom move = 6.97441e-07 1.2207e-06 Iterations, force evaluations = 376 7434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1917 | 3.1917 | 3.1917 | 0.0 | 80.71 Neigh | 0.30348 | 0.30348 | 0.30348 | 0.0 | 7.67 Comm | 0.1086 | 0.1086 | 0.1086 | 0.0 | 2.75 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.0039616 | 0.0039616 | 0.0039616 | 0.0 | 0.10 Other | | 0.3469 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 543 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 : 27259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27259 -522.9732 -522.9732 933.91739 204.63261 391.15906 2205.9605 -522.9732 0 27300 -522.9732 -522.9732 648.25236 24.872258 342.26222 1577.6226 -522.9732 0 27400 -522.97321 -522.97321 1066.6984 510.3446 187.79334 2501.9573 -522.97321 0 27500 -522.97321 -522.97321 6197.2527 2832.4426 1992.0632 13767.252 -522.97321 0 27600 -522.97325 -522.97325 180.92245 -437.52342 458.88044 521.41032 -522.97325 0 27700 -522.97339 -522.97339 -618.30638 -343.6859 -227.38689 -1283.8464 -522.97339 0 27751 -522.97339 -522.97339 1445.6421 582.66339 506.58817 3247.6747 -522.97339 0 Loop time of 3.58171 on 1 procs for 492 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.973201829 -522.973389513 -522.973389513 Force two-norm initial, final = 2.04929 2.86486 Force max component initial, final = 1.74243 2.56517 Final line search alpha, max atom move = 4.75864e-07 1.22067e-06 Iterations, force evaluations = 492 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8219 | 2.8219 | 2.8219 | 0.0 | 78.79 Neigh | 0.24497 | 0.24497 | 0.24497 | 0.0 | 6.84 Comm | 0.14659 | 0.14659 | 0.14659 | 0.0 | 4.09 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.0044556 | 0.0044556 | 0.0044556 | 0.0 | 0.12 Other | | 0.3637 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 655 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 : 27751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27751 -480.472 -480.472 68340409 44754825 13816799 1.464496e+08 -480.472 0 27800 -519.47469 -519.47469 48649.424 9156.0929 22893.535 113898.64 -519.47469 0 27900 -519.47484 -519.47484 6770.317 -5283.2469 4509.7377 21084.46 -519.47484 0 28000 -519.47489 -519.47489 -1285.0417 -5537.3095 -1584.5249 3266.7093 -519.47489 0 28100 -519.47492 -519.47492 6483.8844 -5323.0247 4368.6555 20406.022 -519.47492 0 28200 -519.4754 -519.4754 -5252.0529 -5436.0986 -4537.8072 -5782.2529 -519.4754 0 28228 -519.47547 -519.47547 8487.9466 -5053.7569 5993.2183 24524.378 -519.47547 0 Loop time of 3.16992 on 1 procs for 477 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 = -480.472002074 -519.475470778 -519.475470778 Force two-norm initial, final = 123577 21.7023 Force max component initial, final = 115674 19.4037 Final line search alpha, max atom move = 1.25822e-07 2.44141e-06 Iterations, force evaluations = 477 9220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4929 | 2.4929 | 2.4929 | 0.0 | 78.64 Neigh | 0.24767 | 0.24767 | 0.24767 | 0.0 | 7.81 Comm | 0.11551 | 0.11551 | 0.11551 | 0.0 | 3.64 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.0040779 | 0.0040779 | 0.0040779 | 0.0 | 0.13 Other | | 0.3097 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 690 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 : 28228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28228 -519.48073 -519.48073 8458.9721 -5013.9591 5917.9327 24472.943 -519.48073 0 28300 -519.4808 -519.4808 5750.4002 -5027.5334 3827.1418 18451.592 -519.4808 0 28400 -519.48097 -519.48097 22798.553 -4501.5091 16923.196 55973.973 -519.48097 0 28465 -519.48104 -519.48104 7916.7356 -4877.4903 5526.7524 23100.945 -519.48104 0 Loop time of 1.60896 on 1 procs for 237 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 = -519.48073041 -519.481037703 -519.481037703 Force two-norm initial, final = 21.7083 21.2473 Force max component initial, final = 19.4334 18.3429 Final line search alpha, max atom move = 1.33098e-07 2.44141e-06 Iterations, force evaluations = 237 4650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2615 | 1.2615 | 1.2615 | 0.0 | 78.41 Neigh | 0.12971 | 0.12971 | 0.12971 | 0.0 | 8.06 Comm | 0.058607 | 0.058607 | 0.058607 | 0.0 | 3.64 Output | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.00 Modify | 0.0024881 | 0.0024881 | 0.0024881 | 0.0 | 0.15 Other | | 0.1566 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 366 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 : 28465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28465 -519.48583 -519.48583 7890.291 -4833.3691 5451.7822 23052.46 -519.48583 0 28500 -523.8604 -523.8604 6745716.1 8797683.3 -3621946.3 15061411 -523.8604 0 28600 -525.24804 -525.24804 4427.0023 -4958.8954 18307.907 -68.004959 -525.24804 0 28664 -525.24809 -525.24809 23567.244 -1519.6426 29980.652 42240.721 -525.24809 0 Loop time of 1.28615 on 1 procs for 199 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -519.485831533 -525.248090242 -525.248090242 Force two-norm initial, final = 21.1956 45.3175 Force max component initial, final = 18.3044 33.2611 Final line search alpha, max atom move = 2.56942e-09 8.54616e-08 Iterations, force evaluations = 199 3753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0326 | 1.0326 | 1.0326 | 0.0 | 80.28 Neigh | 0.07692 | 0.07692 | 0.07692 | 0.0 | 5.98 Comm | 0.046063 | 0.046063 | 0.046063 | 0.0 | 3.58 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.0016677 | 0.0016677 | 0.0016677 | 0.0 | 0.13 Other | | 0.1289 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 219 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 : 28664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28664 -523.81799 -523.81799 22905856 19810.002 18148279 50549480 -523.81799 0 28700 -525.25019 -525.25019 9039.3654 3907.1324 12863.627 10347.337 -525.25019 0 28800 -525.2503 -525.2503 -14083.949 -7801.5088 6359.1209 -40809.458 -525.2503 0 28900 -525.25044 -525.25044 5374.4077 1489.1607 12316.501 2317.5619 -525.25044 0 29000 -525.25055 -525.25055 9351.5391 16791.069 -80.951049 11344.499 -525.25055 0 29100 -526.2966 -526.2966 -166188.1 -150694.81 6630.9961 -354500.48 -526.2966 0 29186 -526.2978 -526.2978 -24654.117 -13826.423 -18924.688 -41211.239 -526.2978 0 Loop time of 3.45357 on 1 procs for 522 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.817990859 -526.297780406 -526.297795743 Force two-norm initial, final = 43873.4 42.4749 Force max component initial, final = 40268.4 33.067 Final line search alpha, max atom move = 2.42153e-07 8.00726e-06 Iterations, force evaluations = 522 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8327 | 2.8327 | 2.8327 | 0.0 | 82.02 Neigh | 0.14272 | 0.14272 | 0.14272 | 0.0 | 4.13 Comm | 0.11762 | 0.11762 | 0.11762 | 0.0 | 3.41 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.0046 | 0.0046 | 0.0046 | 0.0 | 0.13 Other | | 0.3559 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 395 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 : 29186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29186 -525.30937 -525.30937 18505921 -8219.7901 14816689 40709293 -525.30937 0 29200 -526.29678 -526.29678 -974.32013 -56875.362 44161.904 9790.4979 -526.29678 0 29300 -526.29701 -526.29701 -32223.228 -14285.302 -24137.772 -58246.61 -526.29701 0 29400 -526.29742 -526.29742 -89189.048 -43694.509 -39739.118 -184133.52 -526.29742 0 29483 -526.3026 -526.3026 -109449.07 -38910.4 -59874.093 -229562.72 -526.3026 0 Loop time of 1.80522 on 1 procs for 297 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 = -525.309365097 -526.302596782 -526.302596782 Force two-norm initial, final = 35565.1 205.166 Force max component initial, final = 32589.4 183.713 Final line search alpha, max atom move = 2.65784e-08 4.88281e-06 Iterations, force evaluations = 297 5180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4276 | 1.4276 | 1.4276 | 0.0 | 79.08 Neigh | 0.13314 | 0.13314 | 0.13314 | 0.0 | 7.38 Comm | 0.064787 | 0.064787 | 0.064787 | 0.0 | 3.59 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.0023367 | 0.0023367 | 0.0023367 | 0.0 | 0.13 Other | | 0.1773 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 361 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 : 29483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29483 -517.38495 -517.38495 -29635927 -24681990 2762249.8 -66988042 -517.38495 0 29500 -522.77821 -522.77821 52497.015 39199.087 -11199.709 129491.67 -522.77821 0 29600 -522.77895 -522.77895 -34646.739 -11890.121 -28733.846 -63316.25 -522.77895 0 29700 -522.77913 -522.77913 -32509.155 -10614.868 -28295.632 -58616.966 -522.77913 0 29800 -522.7793 -522.7793 -35720.073 -12479.905 -28935.421 -65744.892 -522.7793 0 29900 -522.77946 -522.77946 -34849.492 -11948.274 -28752.628 -63847.576 -522.77946 0 30000 -522.77963 -522.77963 -35123.403 -12088.546 -28800.519 -64481.144 -522.77963 0 30011 -522.77966 -522.77966 -35310.9 -12194.522 -28836.848 -64901.33 -522.77966 0 Loop time of 3.52831 on 1 procs for 528 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -517.384946039 -522.779656772 -522.779656776 Force two-norm initial, final = 63465.6 75.7751 Force max component initial, final = 53611.3 51.96 Final line search alpha, max atom move = 4.69535e-08 2.4397e-06 Iterations, force evaluations = 528 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7131 | 2.7131 | 2.7131 | 0.0 | 76.89 Neigh | 0.33812 | 0.33812 | 0.33812 | 0.0 | 9.58 Comm | 0.13202 | 0.13202 | 0.13202 | 0.0 | 3.74 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.00 Modify | 0.0045767 | 0.0045767 | 0.0045767 | 0.0 | 0.13 Other | | 0.3404 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 930 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 : 30011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30011 -514.86625 -514.86625 20783542 11721024 4163075 46466529 -514.86625 0 30100 -517.58365 -517.58365 129183.89 90303.084 28029.25 269219.32 -517.58365 0 30200 -527.04099 -527.04099 105193.99 121096.39 -44095.728 238581.32 -527.04099 0 30298 -527.04467 -527.04467 133183.91 -1026.5439 101103.63 299474.64 -527.04467 0 Loop time of 1.76538 on 1 procs for 287 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 = -514.866252558 -527.044673973 -527.044673973 Force two-norm initial, final = 40777.9 262.837 Force max component initial, final = 37200.9 239.25 Final line search alpha, max atom move = 2.04088e-08 4.88281e-06 Iterations, force evaluations = 287 4969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3742 | 1.3742 | 1.3742 | 0.0 | 77.84 Neigh | 0.14914 | 0.14914 | 0.14914 | 0.0 | 8.45 Comm | 0.064203 | 0.064203 | 0.064203 | 0.0 | 3.64 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.0022333 | 0.0022333 | 0.0022333 | 0.0 | 0.13 Other | | 0.1756 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 407 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30298 -517.95027 -517.95027 -4764903.2 -7080068.3 3525697.5 -10740339 -517.95027 0 30300 -518.62209 -518.62209 8888760.7 3558675.9 3497885.3 19609721 -518.62209 0 30351 -522.5344 -522.5344 227179.57 136280.06 32756.873 512501.78 -522.5344 0 Loop time of 0.337323 on 1 procs for 53 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.950271482 -522.534398013 -522.534398013 Force two-norm initial, final = 13387.2 550.084 Force max component initial, final = 8586.82 410.204 Final line search alpha, max atom move = 2.38067e-08 9.76562e-06 Iterations, force evaluations = 53 949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25937 | 0.25937 | 0.25937 | 0.0 | 76.89 Neigh | 0.032378 | 0.032378 | 0.032378 | 0.0 | 9.60 Comm | 0.01264 | 0.01264 | 0.01264 | 0.0 | 3.75 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.12 Other | | 0.03252 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 87 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 : 30351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30351 -508.75603 -508.75603 -8658032.3 -5055026.3 -1733696.9 -19185374 -508.75603 0 30400 -522.56572 -522.56572 10758.444 11855.517 -6708.4189 27128.235 -522.56572 0 30420 -522.56572 -522.56572 10632.636 11781.916 -6733.3811 26849.372 -522.56572 0 Loop time of 0.589676 on 1 procs for 69 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.756028467 -522.565722986 -522.565722986 Force two-norm initial, final = 16835.6 36.8682 Force max component initial, final = 15415.9 21.5541 Final line search alpha, max atom move = 1.13269e-07 2.44141e-06 Iterations, force evaluations = 69 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45827 | 0.45827 | 0.45827 | 0.0 | 77.71 Neigh | 0.05478 | 0.05478 | 0.05478 | 0.0 | 9.29 Comm | 0.033142 | 0.033142 | 0.033142 | 0.0 | 5.62 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.09 Other | | 0.04293 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 132 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 : 30420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30420 -494.19777 -494.19777 4554213.1 2709226.9 897323.74 10056089 -494.19777 0 30500 -520.13506 -520.13506 -71143.76 -45605.697 -3119.3556 -164706.23 -520.13506 0 30600 -522.4985 -522.4985 840.23426 -2733.0355 3572.0374 1681.7009 -522.4985 0 30700 -532.04547 -532.04547 -24180009 -514288.43 -18578562 -53447178 -532.04547 0 30800 -534.38798 -534.38798 -43636.843 -15621.046 -26728.811 -88560.671 -534.38798 0 30900 -534.38872 -534.38872 -198583.84 73116.353 -236353.85 -432514.02 -534.38872 0 31000 -534.39078 -534.39078 -85347.09 -15865.47 -57766.897 -182408.9 -534.39078 0 31041 -534.39093 -534.39093 -18530.047 -17245.247 -4026.545 -34318.349 -534.39093 0 Loop time of 4.26513 on 1 procs for 621 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -494.197766816 -534.390926804 -534.390926863 Force two-norm initial, final = 8819.51 31.5534 Force max component initial, final = 8059.2 27.4911 Final line search alpha, max atom move = 1.54432e-07 4.24549e-06 Iterations, force evaluations = 621 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3477 | 3.3477 | 3.3477 | 0.0 | 78.49 Neigh | 0.34869 | 0.34869 | 0.34869 | 0.0 | 8.18 Comm | 0.12533 | 0.12533 | 0.12533 | 0.0 | 2.94 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.0046115 | 0.0046115 | 0.0046115 | 0.0 | 0.11 Other | | 0.4387 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 669 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 : 31041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31041 -531.16223 -531.16223 -3250903.8 -404256.46 -2153352.6 -7195102.3 -531.16223 0 31100 -531.18777 -531.18777 812.61511 5104.6889 11.089983 -2677.9336 -531.18777 0 31142 -531.18778 -531.18778 -23443.475 1603.2019 -15610.635 -56322.991 -531.18778 0 Loop time of 0.619543 on 1 procs for 101 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.162227747 -531.187778932 -531.187778932 Force two-norm initial, final = 6167.18 46.7727 Force max component initial, final = 5749.77 45.009 Final line search alpha, max atom move = 5.42426e-08 2.44141e-06 Iterations, force evaluations = 101 1727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48841 | 0.48841 | 0.48841 | 0.0 | 78.83 Neigh | 0.050528 | 0.050528 | 0.050528 | 0.0 | 8.16 Comm | 0.021728 | 0.021728 | 0.021728 | 0.0 | 3.51 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.13 Other | | 0.05807 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 137 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31142 -530.88628 -530.88628 -5452506.5 883401.12 -5177692.4 -12063228 -530.88628 0 31200 -530.97156 -530.97156 -3856.7952 -4207.9221 -2962.5603 -4399.9031 -530.97156 0 31300 -530.97166 -530.97166 -16751.264 992.22227 -18246.151 -32999.863 -530.97166 0 31400 -530.97178 -530.97178 -6806.8508 -1582.0507 -7785.2918 -11053.21 -530.97178 0 31500 -530.97394 -530.97394 -6297.4695 704.80303 -8674.4409 -10922.77 -530.97394 0 31504 -530.97394 -530.97394 -6297.464 704.80335 -8674.437 -10922.758 -530.97394 0 Loop time of 2.40577 on 1 procs for 362 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.886280088 -530.973937581 -530.973937581 Force two-norm initial, final = 10765.5 12.3256 Force max component initial, final = 9639.97 8.72556 Final line search alpha, max atom move = 1.399e-07 1.2207e-06 Iterations, force evaluations = 362 6168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9143 | 1.9143 | 1.9143 | 0.0 | 79.57 Neigh | 0.19452 | 0.19452 | 0.19452 | 0.0 | 8.09 Comm | 0.079637 | 0.079637 | 0.079637 | 0.0 | 3.31 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.0028481 | 0.0028481 | 0.0028481 | 0.0 | 0.12 Other | | 0.2144 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 403 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 : 31504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31504 -530.64546 -530.64546 -12179690 -2723.7038 -9595314.6 -26941031 -530.64546 0 31600 -530.97209 -530.97209 -49922.374 -39358.839 -3192.1654 -107216.12 -530.97209 0 31700 -530.97213 -530.97213 -6481.4584 1315.9297 -9348.365 -11411.94 -530.97213 0 31800 -530.97226 -530.97226 -55512.295 -39480.141 -7412.146 -119644.6 -530.97226 0 31900 -530.97324 -530.97324 -18843.557 -10484.964 -6935.3246 -39110.382 -530.97324 0 32000 -530.97337 -530.97337 -5608.6965 -940.90736 -5933.9199 -9951.2622 -530.97337 0 32091 -530.97354 -530.97354 -9448.5371 -8697.3094 -1203.156 -18445.146 -530.97354 0 Loop time of 3.53462 on 1 procs for 587 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.64545626 -530.973540484 -530.973540987 Force two-norm initial, final = 23426.4 16.672 Force max component initial, final = 21521.9 14.7321 Final line search alpha, max atom move = 2.77786e-08 4.09235e-07 Iterations, force evaluations = 587 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7834 | 2.7834 | 2.7834 | 0.0 | 78.75 Neigh | 0.27696 | 0.27696 | 0.27696 | 0.0 | 7.84 Comm | 0.12729 | 0.12729 | 0.12729 | 0.0 | 3.60 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.00 Modify | 0.0046232 | 0.0046232 | 0.0046232 | 0.0 | 0.13 Other | | 0.3422 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 728 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 : 32091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32091 -530.33032 -530.33032 -17604177 -16553.339 -13854661 -38941316 -530.33032 0 32100 -530.92051 -530.92051 -2481927 -1140248.2 -828520.57 -5477012.2 -530.92051 0 32127 -530.97088 -530.97088 -330647.23 -117849.19 -145703.97 -728388.54 -530.97088 0 Loop time of 0.20536 on 1 procs for 36 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 = -530.330324736 -530.970880679 -530.970880679 Force two-norm initial, final = 33850.1 606.995 Force max component initial, final = 31101.8 581.75 Final line search alpha, max atom move = 1.67866e-08 9.76562e-06 Iterations, force evaluations = 36 541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15568 | 0.15568 | 0.15568 | 0.0 | 75.81 Neigh | 0.02184 | 0.02184 | 0.02184 | 0.0 | 10.64 Comm | 0.0081911 | 0.0081911 | 0.0081911 | 0.0 | 3.99 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.01 Modify | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.12 Other | | 0.01938 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 57 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 : 32127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32127 -520.04032 -520.04032 -67085909 -24250702 -27174661 -1.4983236e+08 -520.04032 0 32200 -533.11927 -533.11927 -1398767.7 -960496.72 -80318.033 -3155488.4 -533.11927 0 32300 -533.20663 -533.20663 -107697.26 -15795.798 -66579.098 -240716.87 -533.20663 0 32400 -533.2084 -533.2084 -19277.937 -28148.215 10059.015 -39744.611 -533.2084 0 32458 -533.20841 -533.20841 -13246.398 -3893.6204 -9779.0102 -26066.563 -533.20841 0 Loop time of 1.80633 on 1 procs for 331 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -520.040315699 -533.208408147 -533.208408147 Force two-norm initial, final = 126390 22.6532 Force max component initial, final = 119667 20.8192 Final line search alpha, max atom move = 2.26772e-08 4.72121e-07 Iterations, force evaluations = 331 4991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3884 | 1.3884 | 1.3884 | 0.0 | 76.86 Neigh | 0.17527 | 0.17527 | 0.17527 | 0.0 | 9.70 Comm | 0.066472 | 0.066472 | 0.066472 | 0.0 | 3.68 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.00 Modify | 0.0022936 | 0.0022936 | 0.0022936 | 0.0 | 0.13 Other | | 0.1738 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 486 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32458 -529.32885 -529.32885 -29826445 -33935.34 -23482121 -65963278 -529.32885 0 32500 -530.96656 -530.96656 135286.79 71115.468 33425.943 301318.95 -530.96656 0 32547 -530.96671 -530.96671 -6806.462 -842.05618 -7037.5722 -12539.758 -530.96671 0 Loop time of 0.490158 on 1 procs for 89 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.328848107 -530.966705863 -530.966705863 Force two-norm initial, final = 57339 11.9795 Force max component initial, final = 52680.1 10.0145 Final line search alpha, max atom move = 1.21894e-07 1.2207e-06 Iterations, force evaluations = 89 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37538 | 0.37538 | 0.37538 | 0.0 | 76.58 Neigh | 0.049216 | 0.049216 | 0.049216 | 0.0 | 10.04 Comm | 0.018097 | 0.018097 | 0.018097 | 0.0 | 3.69 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.13 Other | | 0.04682 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 142 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32547 -528.62238 -528.62238 -36623010 -51783.028 -28834163 -80983084 -528.62238 0 32600 -530.96242 -530.96242 -77376.492 -33616.503 -29838.045 -168674.93 -530.96242 0 Loop time of 0.279972 on 1 procs for 53 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.622379695 -530.962419654 -530.962419654 Force two-norm initial, final = 70395.2 141.637 Force max component initial, final = 64673.4 134.703 Final line search alpha, max atom move = 3.62487e-08 4.88281e-06 Iterations, force evaluations = 53 803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21437 | 0.21437 | 0.21437 | 0.0 | 76.57 Neigh | 0.028497 | 0.028497 | 0.028497 | 0.0 | 10.18 Comm | 0.01036 | 0.01036 | 0.01036 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.12 Other | | 0.0264 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 82 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32600 -527.76815 -527.76815 -43950041 -109972.32 -34571415 -97168736 -527.76815 0 32700 -532.71664 -532.71664 145368.84 29211.453 89576.066 317319 -532.71664 0 32800 -532.71677 -532.71677 -13841.887 -194.82701 -5673.5013 -35657.334 -532.71677 0 32882 -532.71686 -532.71686 -15087.298 -336.07293 -6683.5091 -38242.312 -532.71686 0 Loop time of 1.63194 on 1 procs for 282 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 = -527.768147345 -532.716859695 -532.716859695 Force two-norm initial, final = 84448.9 31.2222 Force max component initial, final = 77596.6 30.4648 Final line search alpha, max atom move = 8.01386e-08 2.44141e-06 Iterations, force evaluations = 282 4701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2973 | 1.2973 | 1.2973 | 0.0 | 79.50 Neigh | 0.11084 | 0.11084 | 0.11084 | 0.0 | 6.79 Comm | 0.05867 | 0.05867 | 0.05867 | 0.0 | 3.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.0021729 | 0.0021729 | 0.0021729 | 0.0 | 0.13 Other | | 0.1629 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 305 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 : 32882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32882 -528.51935 -528.51935 -51689369 -113709.6 -40590055 -1.1436434e+08 -528.51935 0 32900 -532.6722 -532.6722 -856942.97 -568143 -129425.02 -1873260.9 -532.6722 0 33000 -532.71171 -532.71171 -2641.5699 5146.5452 -2240.0767 -10831.178 -532.71171 0 33100 -532.71235 -532.71235 -16636.193 1421.8989 -9802.9246 -41527.552 -532.71235 0 Loop time of 1.20731 on 1 procs for 218 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 = -528.519349595 -532.712347976 -532.712347976 Force two-norm initial, final = 99112.2 34.0809 Force max component initial, final = 91088.3 33.0791 Final line search alpha, max atom move = 7.38051e-08 2.4414e-06 Iterations, force evaluations = 218 3498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95075 | 0.95075 | 0.95075 | 0.0 | 78.75 Neigh | 0.093703 | 0.093703 | 0.093703 | 0.0 | 7.76 Comm | 0.043511 | 0.043511 | 0.043511 | 0.0 | 3.60 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.0015898 | 0.0015898 | 0.0015898 | 0.0 | 0.13 Other | | 0.1177 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 250 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 : 33100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33100 -527.34177 -527.34177 -59227014 -158719.7 -46515801 -1.3100652e+08 -527.34177 0 33200 -532.70695 -532.70695 110531.47 71613.673 20472.073 239508.67 -532.70695 0 33300 -532.70708 -532.70708 108477.87 35477.177 54373.192 235583.23 -532.70708 0 33340 -532.70709 -532.70709 -11362.003 -1961.7222 -2349.4535 -29774.833 -532.70709 0 Loop time of 1.37804 on 1 procs for 240 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 = -527.34177201 -532.707092841 -532.707092841 Force two-norm initial, final = 113546 24.0536 Force max component initial, final = 104348 23.7169 Final line search alpha, max atom move = 1.0294e-07 2.4414e-06 Iterations, force evaluations = 240 4001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1105 | 1.1105 | 1.1105 | 0.0 | 80.59 Neigh | 0.080393 | 0.080393 | 0.080393 | 0.0 | 5.83 Comm | 0.048513 | 0.048513 | 0.048513 | 0.0 | 3.52 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.0018654 | 0.0018654 | 0.0018654 | 0.0 | 0.14 Other | | 0.1367 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 221 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 : 33340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33340 -526.01672 -526.01672 -65908061 -217322.56 -51761106 -1.4574576e+08 -526.01672 0 33400 -532.70118 -532.70118 -2924.2604 8905.6194 -6520.0211 -11158.38 -532.70118 0 33500 -532.70138 -532.70138 -17062.465 1455.5488 -10295.946 -42346.998 -532.70138 0 33600 -532.70164 -532.70164 -15543.038 -410.02501 -7392.4617 -38826.627 -532.70164 0 33700 -532.70185 -532.70185 -19202.65 -1155.9645 -9605.3539 -46846.632 -532.70185 0 33800 -532.70192 -532.70192 -2065.6 8058.1495 -5450.9468 -8804.0026 -532.70192 0 33900 -532.70195 -532.70195 4028.837 7177.9565 215.72609 4692.8284 -532.70195 0 33916 -532.70197 -532.70197 -3906.5855 24847.105 -23846.372 -12720.49 -532.70197 0 Loop time of 3.32399 on 1 procs for 576 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.01672255 -532.70196668 -532.701970787 Force two-norm initial, final = 126323 33.7586 Force max component initial, final = 116087 19.7906 Final line search alpha, max atom move = 5.89417e-08 1.16649e-06 Iterations, force evaluations = 576 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7057 | 2.7057 | 2.7057 | 0.0 | 81.40 Neigh | 0.16217 | 0.16217 | 0.16217 | 0.0 | 4.88 Comm | 0.11802 | 0.11802 | 0.11802 | 0.0 | 3.55 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.00 Modify | 0.0043595 | 0.0043595 | 0.0043595 | 0.0 | 0.13 Other | | 0.3336 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 452 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 : 33916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33916 -524.54752 -524.54752 -71745899 -253895.57 -56379775 -1.5860402e+08 -524.54752 0 34000 -532.69578 -532.69578 80696.403 -6425.6692 74216.61 174298.27 -532.69578 0 34100 -534.45317 -534.45317 4256.8397 13782.959 -15986.363 14973.923 -534.45317 0 34200 -534.45351 -534.45351 -2140.6287 -4577.4216 -2435.8978 591.43345 -534.45351 0 34211 -534.45352 -534.45352 30154.128 -5518.9802 24228.986 71752.378 -534.45352 0 Loop time of 1.58656 on 1 procs for 295 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -524.54752104 -534.453523914 -534.453523914 Force two-norm initial, final = 137493 62.4732 Force max component initial, final = 126335 57.3294 Final line search alpha, max atom move = 9.90912e-09 5.68084e-07 Iterations, force evaluations = 295 4750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.293 | 1.293 | 1.293 | 0.0 | 81.50 Neigh | 0.075701 | 0.075701 | 0.075701 | 0.0 | 4.77 Comm | 0.055392 | 0.055392 | 0.055392 | 0.0 | 3.49 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.00213 | 0.00213 | 0.00213 | 0.0 | 0.13 Other | | 0.1603 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 209 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 : 34211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34211 -524.72253 -524.72253 -76595020 -355456.51 -60352132 -1.6907747e+08 -524.72253 0 34271 -534.44695 -534.44695 -49954.524 11863.404 -55038.001 -106688.97 -534.44695 0 Loop time of 0.290291 on 1 procs for 60 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -524.722526665 -534.446953021 -534.446953021 Force two-norm initial, final = 146953 104.652 Force max component initial, final = 134964 85.1614 Final line search alpha, max atom move = 2.77119e-09 2.35998e-07 Iterations, force evaluations = 60 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22491 | 0.22491 | 0.22491 | 0.0 | 77.48 Neigh | 0.025365 | 0.025365 | 0.025365 | 0.0 | 8.74 Comm | 0.011228 | 0.011228 | 0.011228 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.12 Other | | 0.02844 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 72 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 : 34271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34271 -523.04303 -523.04303 -80777702 -415227.82 -63661496 -1.7825638e+08 -523.04303 0 34300 -534.43771 -534.43771 798376.19 -296512.27 919070.86 1772570 -534.43771 0 34400 -534.44041 -534.44041 -1531.7099 -2443.0714 -3761.5278 1609.4695 -534.44041 0 34500 -534.44074 -534.44074 -3091.5985 12283.602 -19379.634 -2178.7639 -534.44074 0 34600 -534.44081 -534.44081 8348.6521 -1299.0776 2906.3555 23438.678 -534.44081 0 34700 -534.44087 -534.44087 5641.5678 -6887.5086 6668.1712 17144.041 -534.44087 0 34798 -534.44139 -534.44139 -47751.343 -13754.801 -28164.212 -101335.02 -534.44139 0 Loop time of 3.05172 on 1 procs for 527 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -523.043029164 -534.441391517 -534.441391517 Force two-norm initial, final = 154926 85.2043 Force max component initial, final = 142283 80.8662 Final line search alpha, max atom move = 6.03813e-08 4.88281e-06 Iterations, force evaluations = 527 8533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4742 | 2.4742 | 2.4742 | 0.0 | 81.08 Neigh | 0.17097 | 0.17097 | 0.17097 | 0.0 | 5.60 Comm | 0.10529 | 0.10529 | 0.10529 | 0.0 | 3.45 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.0042377 | 0.0042377 | 0.0042377 | 0.0 | 0.14 Other | | 0.2969 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 471 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 : 34798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34798 -521.29076 -521.29076 -84026188 -523163.68 -66179102 -1.853763e+08 -521.29076 0 34800 -526.69078 -526.69078 14164485 13346719 -2608237.4 31754975 -526.69078 0 34900 -534.43451 -534.43451 22439.861 -1908.5957 15629.665 53598.514 -534.43451 0 35000 -534.43457 -534.43457 -44424.247 -10057.01 -28808.45 -94407.282 -534.43457 0 35100 -534.43479 -534.43479 58956.775 1671.6668 40479.275 134719.38 -534.43479 0 35185 -534.43483 -534.43483 -13902.63 -4973.4041 -9991.4546 -26743.031 -534.43483 0 Loop time of 2.1508 on 1 procs for 387 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 = -521.290758285 -534.434834383 -534.434834383 Force two-norm initial, final = 161070 23.1676 Force max component initial, final = 147930 21.3388 Final line search alpha, max atom move = 1.14412e-07 2.44141e-06 Iterations, force evaluations = 387 6365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7143 | 1.7143 | 1.7143 | 0.0 | 79.70 Neigh | 0.14367 | 0.14367 | 0.14367 | 0.0 | 6.68 Comm | 0.078191 | 0.078191 | 0.078191 | 0.0 | 3.64 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.0028555 | 0.0028555 | 0.0028555 | 0.0 | 0.13 Other | | 0.2117 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 396 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 : 35185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35185 -519.48409 -519.48409 -86386186 -600479.68 -68038862 -1.9051922e+08 -519.48409 0 35200 -534.3955 -534.3955 553771.65 -705139.15 1116573.1 1249881 -534.3955 0 35300 -534.42782 -534.42782 -7944.1294 -8249.8142 -1924.0345 -13658.54 -534.42782 0 35400 -534.4283 -534.4283 -3670.1419 -3400.5064 -3085.4565 -4524.4629 -534.4283 0 35500 -534.42838 -534.42838 -46379.354 -13883.012 -26133.154 -99121.894 -534.42838 0 35600 -534.42859 -534.42859 -68.317713 4495.5179 -7995.8577 3295.3866 -534.42859 0 35700 -534.42875 -534.42875 -22313.118 -3925.5657 -16958.207 -46055.581 -534.42875 0 35760 -534.42876 -534.42876 -9120.0721 -6147.581 -4300.5909 -16912.044 -534.42876 0 Loop time of 4.21741 on 1 procs for 575 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -519.484086913 -534.428755336 -534.428755336 Force two-norm initial, final = 165528 15.1542 Force max component initial, final = 152014 13.4911 Final line search alpha, max atom move = 1.80965e-07 2.44141e-06 Iterations, force evaluations = 575 9754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4054 | 3.4054 | 3.4054 | 0.0 | 80.75 Neigh | 0.20005 | 0.20005 | 0.20005 | 0.0 | 4.74 Comm | 0.12446 | 0.12446 | 0.12446 | 0.0 | 2.95 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.004811 | 0.004811 | 0.004811 | 0.0 | 0.11 Other | | 0.4826 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 479 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 : 35760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35760 -517.63802 -517.63802 -87963890 -689983.68 -69263076 -1.9393861e+08 -517.63802 0 35800 -534.40896 -534.40896 862775.61 1179972.3 -518758.69 1927113.2 -534.40896 0 35900 -534.42164 -534.42164 -13567.461 -4371.2277 -9388.2971 -26942.858 -534.42164 0 36000 -534.42176 -534.42176 -1675.4207 10164.239 -14603.832 -586.66852 -534.42176 0 36100 -534.42181 -534.42181 5799.4121 3804.8295 -2328.2358 15921.643 -534.42181 0 36200 -534.42259 -534.42259 15929.704 13424.818 -3770.943 38135.237 -534.42259 0 36220 -534.42259 -534.42259 -13690.303 -4169.3461 -9173.8548 -27727.707 -534.42259 0 Loop time of 2.86874 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 = -517.638022484 -534.422591992 -534.422591992 Force two-norm initial, final = 168460 23.5779 Force max component initial, final = 154704 22.1134 Final line search alpha, max atom move = 1.10404e-07 2.44141e-06 Iterations, force evaluations = 460 7796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2956 | 2.2956 | 2.2956 | 0.0 | 80.02 Neigh | 0.16956 | 0.16956 | 0.16956 | 0.0 | 5.91 Comm | 0.10261 | 0.10261 | 0.10261 | 0.0 | 3.58 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.00 Modify | 0.0040047 | 0.0040047 | 0.0040047 | 0.0 | 0.14 Other | | 0.2968 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 434 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 : 36220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36220 -515.76456 -515.76456 -88801685 -777205.97 -69907272 -1.9572058e+08 -515.76456 0 36300 -534.4154 -534.4154 3668.3197 2934.4151 -2093.6968 10164.241 -534.4154 0 36400 -534.41542 -534.41542 969.92346 4403.0753 -6017.6938 4524.3888 -534.41542 0 36500 -534.41622 -534.41622 -58517.395 -16151.209 -31929.098 -127471.88 -534.41622 0 36600 -534.41625 -534.41625 -22736.989 -2747.7044 -17055.165 -48408.097 -534.41625 0 36700 -534.41629 -534.41629 -4531.5098 -4105.2343 -1262.5889 -8226.7063 -534.41629 0 36800 -534.41632 -534.41632 -13309.078 -3416.6668 -8903.7082 -27606.859 -534.41632 0 36802 -534.41632 -534.41632 -13299.226 -3415.2026 -8897.4057 -27585.069 -534.41632 0 Loop time of 3.79254 on 1 procs for 582 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -515.764564663 -534.41631542 -534.41631542 Force two-norm initial, final = 169968 23.3237 Force max component initial, final = 156086 21.9947 Final line search alpha, max atom move = 1.10995e-07 2.44131e-06 Iterations, force evaluations = 582 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0257 | 3.0257 | 3.0257 | 0.0 | 79.78 Neigh | 0.24564 | 0.24564 | 0.24564 | 0.0 | 6.48 Comm | 0.13541 | 0.13541 | 0.13541 | 0.0 | 3.57 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.0051396 | 0.0051396 | 0.0051396 | 0.0 | 0.14 Other | | 0.3805 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 635 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 : 36802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36802 -513.88357 -513.88357 -88900927 -864708.56 -69970461 -1.9586761e+08 -513.88357 0 36900 -534.40912 -534.40912 -12265.305 1607.3238 -12568.191 -25835.047 -534.40912 0 37000 -534.40922 -534.40922 -3507.6602 5287.925 -9675.2624 -6135.6433 -534.40922 0 37100 -534.40925 -534.40925 -29824.745 7740.8016 -32989.591 -64225.444 -534.40925 0 37200 -534.40935 -534.40935 -3315.0615 -759.18435 -3363.3194 -5822.6807 -534.40935 0 37300 -534.40997 -534.40997 8025.8455 4103.5449 932.49244 19041.499 -534.40997 0 37384 -534.41011 -534.41011 2629.9302 5035.698 -4220.4311 7074.5236 -534.41011 0 Loop time of 3.7337 on 1 procs for 582 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -513.883570565 -534.410114001 -534.410114126 Force two-norm initial, final = 170060 9.5653 Force max component initial, final = 156166 5.63956 Final line search alpha, max atom move = 1.96534e-07 1.10836e-06 Iterations, force evaluations = 582 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.961 | 2.961 | 2.961 | 0.0 | 79.30 Neigh | 0.24443 | 0.24443 | 0.24443 | 0.0 | 6.55 Comm | 0.13587 | 0.13587 | 0.13587 | 0.0 | 3.64 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.00 Modify | 0.0049911 | 0.0049911 | 0.0049911 | 0.0 | 0.13 Other | | 0.3873 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 609 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 : 37384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37384 -512.00807 -512.00807 -88178200 -940694.48 -69395916 -1.9419799e+08 -512.00807 0 37400 -534.22453 -534.22453 1231018.3 2929666.8 -2018205.9 2781594 -534.22453 0 37481 -534.40294 -534.40294 -13059.129 -1473.7877 -10116.028 -27587.572 -534.40294 0 Loop time of 0.557884 on 1 procs for 97 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -512.008065034 -534.402941137 -534.402941137 Force two-norm initial, final = 168580 25.485 Force max component initial, final = 154799 21.9896 Final line search alpha, max atom move = 1.11025e-07 2.44141e-06 Iterations, force evaluations = 97 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43366 | 0.43366 | 0.43366 | 0.0 | 77.73 Neigh | 0.045887 | 0.045887 | 0.045887 | 0.0 | 8.23 Comm | 0.020567 | 0.020567 | 0.020567 | 0.0 | 3.69 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.14 Other | | 0.05695 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 116 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 : 37481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37481 -510.15092 -510.15092 -86588157 -1024274.2 -68133767 -1.9060643e+08 -510.15092 0 37500 -519.17346 -519.17346 501406.84 559549.83 -200889.49 1145560.2 -519.17346 0 37600 -525.38361 -525.38361 3104.7371 -43192.694 23741.641 28765.264 -525.38361 0 37700 -525.38371 -525.38371 5546.5004 -8445.3169 -9108.6366 34193.455 -525.38371 0 37800 -528.55554 -528.55554 -183658.44 47701.211 -181135.3 -417541.23 -528.55554 0 37900 -528.55644 -528.55644 -27794.109 211.80382 -10682.049 -72912.082 -528.55644 0 38000 -528.55792 -528.55792 -37375.249 2194.2471 -20152.045 -94167.948 -528.55792 0 38057 -528.55842 -528.55842 -33940.637 10496.113 -25723.122 -86594.903 -528.55842 0 Loop time of 4.01457 on 1 procs for 576 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -510.150916182 -528.558415329 -528.558415344 Force two-norm initial, final = 165454 78.7181 Force max component initial, final = 151922 68.6268 Final line search alpha, max atom move = 3.54105e-08 2.43011e-06 Iterations, force evaluations = 576 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0847 | 3.0847 | 3.0847 | 0.0 | 76.84 Neigh | 0.36833 | 0.36833 | 0.36833 | 0.0 | 9.17 Comm | 0.15828 | 0.15828 | 0.15828 | 0.0 | 3.94 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.00 Modify | 0.0049806 | 0.0049806 | 0.0049806 | 0.0 | 0.12 Other | | 0.3982 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 831 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 : 38057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38057 -528.56696 -528.56696 -221869.64 8154.1448 -173895.24 -499867.83 -528.56696 0 38100 -528.5674 -528.5674 -198762.86 -86741.269 -60854.492 -448692.81 -528.5674 0 38200 -528.5727 -528.5727 -43478.812 -48145.607 23626.778 -105917.61 -528.5727 0 38300 -528.57537 -528.57537 -40879.323 -28249.856 6487.0307 -100875.14 -528.57537 0 38400 -528.57566 -528.57566 22336.241 10878.307 17180.468 38949.95 -528.57566 0 38500 -528.57598 -528.57598 -36129.08 14359.052 -32162.879 -90583.412 -528.57598 0 38600 -528.57619 -528.57619 -22585.544 25407.854 -32464.589 -60699.898 -528.57619 0 Loop time of 4.58949 on 1 procs for 543 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.566955645 -528.576185629 -528.576185651 Force two-norm initial, final = 423.699 59.4611 Force max component initial, final = 395.593 48.0395 Final line search alpha, max atom move = 5.0246e-08 2.4138e-06 Iterations, force evaluations = 543 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6065 | 3.6065 | 3.6065 | 0.0 | 78.58 Neigh | 0.3603 | 0.3603 | 0.3603 | 0.0 | 7.85 Comm | 0.17439 | 0.17439 | 0.17439 | 0.0 | 3.80 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.00 Modify | 0.0048506 | 0.0048506 | 0.0048506 | 0.0 | 0.11 Other | | 0.4434 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 867 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 : 38600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38600 -528.46537 -528.46537 41375.39 26331.218 17989.832 79805.118 -528.46537 0 38700 -531.91602 -531.91602 -28322.378 -27854.486 -13642.027 -43470.621 -531.91602 0 38800 -531.91711 -531.91711 -88509.792 -6714.7948 -82206.279 -176608.3 -531.91711 0 38900 -533.09518 -533.09518 2694672.3 4621024.1 -2501777.5 5964770.2 -533.09518 0 39000 -535.11543 -535.11543 -642464.63 -137495.19 -384324.19 -1405574.5 -535.11543 0 39100 -535.11543 -535.11543 -640797.51 -136893.96 -383605.15 -1401893.4 -535.11543 0 39179 -535.11543 -535.11543 -640740.36 -136873.35 -383580.5 -1401767.2 -535.11543 0 Loop time of 4.45349 on 1 procs for 579 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.46536572 -535.115433623 -535.115433623 Force two-norm initial, final = 71.8612 1764.74 Force max component initial, final = 63.1578 1115.62 Final line search alpha, max atom move = 8.75352e-09 9.76562e-06 Iterations, force evaluations = 579 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.412 | 3.412 | 3.412 | 0.0 | 76.61 Neigh | 0.39449 | 0.39449 | 0.39449 | 0.0 | 8.86 Comm | 0.17607 | 0.17607 | 0.17607 | 0.0 | 3.95 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.0048411 | 0.0048411 | 0.0048411 | 0.0 | 0.11 Other | | 0.466 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 952 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 : 39179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39179 -535.10734 -535.10734 -640620.08 -136841.49 -383447.26 -1401571.5 -535.10734 0 39200 -535.17491 -535.17491 -162508.93 -219669.72 79466.061 -347323.14 -535.17491 0 39300 -535.1813 -535.1813 -17206.09 3226.2023 -27117.902 -27726.569 -535.1813 0 39400 -535.18136 -535.18136 -6641.6842 -7865.5921 -7655.7239 -4403.7367 -535.18136 0 39500 -535.29459 -535.29459 -173753.32 104552.07 -246910.94 -378901.08 -535.29459 0 39600 -535.30163 -535.30163 -768509.78 -235102.42 -377674.51 -1692752.4 -535.30163 0 39700 -535.31236 -535.31236 -298997.85 -288197.53 46385.453 -655181.46 -535.31236 0 39715 -535.3128 -535.3128 -216821.25 122124.45 -298664.36 -473923.84 -535.3128 0 Loop time of 3.88056 on 1 procs for 536 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -535.107342895 -535.312796795 -535.312797663 Force two-norm initial, final = 1764.92 481.216 Force max component initial, final = 1115.63 376.553 Final line search alpha, max atom move = 1.28248e-08 4.8292e-06 Iterations, force evaluations = 536 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0384 | 3.0384 | 3.0384 | 0.0 | 78.30 Neigh | 0.29974 | 0.29974 | 0.29974 | 0.0 | 7.72 Comm | 0.1318 | 0.1318 | 0.1318 | 0.0 | 3.40 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.020506 | 0.020506 | 0.020506 | 0.0 | 0.53 Other | | 0.39 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 710 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 : 39715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39715 -535.30489 -535.30489 -216752.29 122183.82 -298596.88 -473843.81 -535.30489 0 39800 -535.33444 -535.33444 -196096.18 -385848.98 225704.73 -428144.3 -535.33444 0 39900 -535.33843 -535.33843 13010.838 9727.186 -4060.2196 33365.548 -535.33843 0 40000 -535.34194 -535.34194 -17124.713 -18084.381 239.76196 -33529.521 -535.34194 0 40100 -535.34199 -535.34199 -21375.565 -7460.8018 -13738.104 -42927.788 -535.34199 0 40129 -535.34207 -535.34207 -22466.791 -12508.897 -9536.8029 -45354.674 -535.34207 0 Loop time of 3.50356 on 1 procs for 414 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -535.304889628 -535.34206616 -535.34206616 Force two-norm initial, final = 481.133 39.4417 Force max component initial, final = 376.624 36.0479 Final line search alpha, max atom move = 3.38634e-08 1.2207e-06 Iterations, force evaluations = 414 7969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8154 | 2.8154 | 2.8154 | 0.0 | 80.36 Neigh | 0.23039 | 0.23039 | 0.23039 | 0.0 | 6.58 Comm | 0.12363 | 0.12363 | 0.12363 | 0.0 | 3.53 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.003762 | 0.003762 | 0.003762 | 0.0 | 0.11 Other | | 0.3303 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 566 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 : 40129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40129 -535.33445 -535.33445 -22393.105 -12446.288 -9467.0199 -45266.006 -535.33445 0 40200 -535.33462 -535.33462 -5886.7785 259.96146 -9066.5525 -8853.7446 -535.33462 0 40300 -535.33467 -535.33467 -21070.151 -728.5826 -20049.93 -42431.941 -535.33467 0 40361 -535.33467 -535.33467 -23323.261 -17579.418 -4990.5964 -47399.767 -535.33467 0 Loop time of 1.9624 on 1 procs for 232 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -535.334453242 -535.334674469 -535.334674469 Force two-norm initial, final = 39.3546 40.8621 Force max component initial, final = 35.977 37.6725 Final line search alpha, max atom move = 3.24031e-08 1.2207e-06 Iterations, force evaluations = 232 4707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5629 | 1.5629 | 1.5629 | 0.0 | 79.64 Neigh | 0.11564 | 0.11564 | 0.11564 | 0.0 | 5.89 Comm | 0.062675 | 0.062675 | 0.062675 | 0.0 | 3.19 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.0022123 | 0.0022123 | 0.0022123 | 0.0 | 0.11 Other | | 0.2189 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 267 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 : 40361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40361 -535.32739 -535.32739 -23251.343 -17515.775 -4923.1021 -47315.151 -535.32739 0 40400 -535.32739 -535.32739 -4524.5514 -1904.4041 -5724.523 -5944.7271 -535.32739 0 40500 -535.32753 -535.32753 -10512.234 -44512.686 32215.592 -19239.607 -535.32753 0 40600 -535.32757 -535.32757 -4484.294 -4119.7327 -3357.0259 -5976.1232 -535.32757 0 40700 -535.32759 -535.32759 -6253.8525 -4369.5225 -4500.2294 -9891.8054 -535.32759 0 40757 -535.32771 -535.32771 -4804.4913 -4629.7173 -3031.6737 -6752.0829 -535.32771 0 Loop time of 3.35468 on 1 procs for 396 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -535.327388171 -535.327714099 -535.327714099 Force two-norm initial, final = 40.7779 9.1106 Force max component initial, final = 37.6052 5.36615 Final line search alpha, max atom move = 1.13741e-07 6.10352e-07 Iterations, force evaluations = 396 8062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6004 | 2.6004 | 2.6004 | 0.0 | 77.52 Neigh | 0.2576 | 0.2576 | 0.2576 | 0.0 | 7.68 Comm | 0.12563 | 0.12563 | 0.12563 | 0.0 | 3.74 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.012505 | 0.012505 | 0.012505 | 0.0 | 0.37 Other | | 0.3584 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 544 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 : 40757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40757 -535.32077 -535.32077 -4735.476 -4567.5081 -2966.8779 -6672.0419 -535.32077 0 40800 -535.32078 -535.32078 -5694.2996 -2361.7063 -5914.2445 -8806.9479 -535.32078 0 40841 -535.32078 -535.32078 -5980.2808 -5300.7065 -3199.8265 -9440.3094 -535.32078 0 Loop time of 0.751451 on 1 procs for 84 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -535.320774803 -535.320782143 -535.320782143 Force two-norm initial, final = 9.03488 9.4027 Force max component initial, final = 5.30255 7.5026 Final line search alpha, max atom move = 8.13518e-08 6.1035e-07 Iterations, force evaluations = 84 1761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58978 | 0.58978 | 0.58978 | 0.0 | 78.48 Neigh | 0.045951 | 0.045951 | 0.045951 | 0.0 | 6.12 Comm | 0.023472 | 0.023472 | 0.023472 | 0.0 | 3.12 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.11 Other | | 0.09138 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 122 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 : 40841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40841 -535.31421 -535.31421 -5915.6699 -5243.2323 -3137.949 -9365.8284 -535.31421 0 40900 -535.31421 -535.31421 -5701.7627 -6884.2713 -1322.2438 -8898.7731 -535.31421 0 41000 -535.31422 -535.31422 -5229.4751 -6950.2511 -880.17605 -7857.998 -535.31422 0 41100 -535.31423 -535.31423 -3549.011 -16172.576 9665.5795 -4140.0364 -535.31423 0 41200 -535.31424 -535.31424 -635.56035 -6259.7005 2065.2233 2287.7962 -535.31424 0 41300 -535.31432 -535.31432 13731.1 7989.7036 -775.7221 33979.317 -535.31432 0 41315 -535.31432 -535.31432 -6009.7911 -5681.4815 -2709.3115 -9638.5803 -535.31432 0 Loop time of 3.97798 on 1 procs for 474 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -535.314205825 -535.314316862 -535.314316863 Force two-norm initial, final = 9.31986 9.59898 Force max component initial, final = 7.4434 7.66001 Final line search alpha, max atom move = 7.75228e-08 5.93826e-07 Iterations, force evaluations = 474 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1799 | 3.1799 | 3.1799 | 0.0 | 79.94 Neigh | 0.27039 | 0.27039 | 0.27039 | 0.0 | 6.80 Comm | 0.13707 | 0.13707 | 0.13707 | 0.0 | 3.45 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.0050817 | 0.0050817 | 0.0050817 | 0.0 | 0.13 Other | | 0.3854 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 641 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 : 41315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41315 -535.3081 -535.3081 -5951.0963 -5632.06 -2650.733 -9570.4959 -535.3081 0 41400 -535.30811 -535.30811 -6060.1604 -4330.6565 -4033.736 -9816.0886 -535.30811 0 41500 -535.30814 -535.30814 -5602.3213 -2527.95 -5454.2887 -8824.7253 -535.30814 0 41600 -535.30815 -535.30815 -21119.871 -22559.562 2307.6907 -43107.743 -535.30815 0 41700 -535.30827 -535.30827 -28327.708 -12008.904 -13853.833 -59120.387 -535.30827 0 41794 -535.30831 -535.30831 18743.94 6860.9037 4497.2584 44873.658 -535.30831 0 Loop time of 3.92965 on 1 procs for 479 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -535.308104826 -535.308308436 -535.308309265 Force two-norm initial, final = 9.52486 37.3887 Force max component initial, final = 7.60591 35.6609 Final line search alpha, max atom move = 4.41476e-06 0.000157434 Iterations, force evaluations = 479 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0958 | 3.0958 | 3.0958 | 0.0 | 78.78 Neigh | 0.28352 | 0.28352 | 0.28352 | 0.0 | 7.21 Comm | 0.14199 | 0.14199 | 0.14199 | 0.0 | 3.61 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.0051367 | 0.0051367 | 0.0051367 | 0.0 | 0.13 Other | | 0.4031 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 697 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 : 41794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41794 -535.30245 -535.30245 18795.494 6899.0809 4552.2723 44935.129 -535.30245 0 41800 -535.30245 -535.30245 -26938.929 -25335.619 634.55175 -56115.72 -535.30245 0 41808 -535.30245 -535.30245 -21233.718 -23180.2 2987.5494 -43508.502 -535.30245 0 Loop time of 0.118555 on 1 procs for 14 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -535.302452216 -535.30245305 -535.30245305 Force two-norm initial, final = 37.4425 39.917 Force max component initial, final = 35.7098 34.5761 Final line search alpha, max atom move = 3.53049e-08 1.2207e-06 Iterations, force evaluations = 14 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092529 | 0.092529 | 0.092529 | 0.0 | 78.05 Neigh | 0.0093863 | 0.0093863 | 0.0093863 | 0.0 | 7.92 Comm | 0.004431 | 0.004431 | 0.004431 | 0.0 | 3.74 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.13 Other | | 0.01204 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 22 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 : 41808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41808 -535.29693 -535.29693 -21191.138 -23156.711 3038.7069 -43455.411 -535.29693 0 41900 -535.29694 -535.29694 -5708.1395 -2778.265 -5090.0099 -9256.1436 -535.29694 0 42000 -535.29697 -535.29697 -15307.415 8134.6717 -23559.135 -30497.782 -535.29697 0 42004 -535.29697 -535.29697 -15307.381 8134.683 -23559.119 -30497.706 -535.29697 0 Loop time of 1.52565 on 1 procs for 196 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -535.296933747 -535.296967831 -535.296967831 Force two-norm initial, final = 39.8738 31.7934 Force max component initial, final = 34.5339 24.2363 Final line search alpha, max atom move = 5.03668e-08 1.2207e-06 Iterations, force evaluations = 196 4081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2017 | 1.2017 | 1.2017 | 0.0 | 78.77 Neigh | 0.11301 | 0.11301 | 0.11301 | 0.0 | 7.41 Comm | 0.055029 | 0.055029 | 0.055029 | 0.0 | 3.61 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.001996 | 0.001996 | 0.001996 | 0.0 | 0.13 Other | | 0.1539 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 288 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 : 42004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42004 -535.29176 -535.29176 -15274.654 8142.0395 -23512.578 -30453.424 -535.29176 0 42027 -535.29176 -535.29176 -6006.4496 -4373.1313 -3686.3034 -9959.9142 -535.29176 0 Loop time of 0.188025 on 1 procs for 23 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -535.291758693 -535.291761328 -535.291761328 Force two-norm initial, final = 31.7473 9.52916 Force max component initial, final = 24.2011 7.91506 Final line search alpha, max atom move = 7.71125e-08 6.10351e-07 Iterations, force evaluations = 23 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15041 | 0.15041 | 0.15041 | 0.0 | 79.99 Neigh | 0.010983 | 0.010983 | 0.010983 | 0.0 | 5.84 Comm | 0.0067925 | 0.0067925 | 0.0067925 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.14 Other | | 0.01958 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 28 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 : 42027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42027 -535.28683 -535.28683 -5983.0161 -4382.7435 -3643.4862 -9922.8185 -535.28683 0 42086 -535.28684 -535.28684 -5475.3709 -2181.4315 -5433.5166 -8811.1647 -535.28684 0 Loop time of 0.492893 on 1 procs for 59 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -535.28683046 -535.286843721 -535.286843721 Force two-norm initial, final = 9.49589 8.85947 Force max component initial, final = 7.88558 7.00214 Final line search alpha, max atom move = 8.71663e-08 6.10351e-07 Iterations, force evaluations = 59 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38962 | 0.38962 | 0.38962 | 0.0 | 79.05 Neigh | 0.033377 | 0.033377 | 0.033377 | 0.0 | 6.77 Comm | 0.017851 | 0.017851 | 0.017851 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.15 Other | | 0.05132 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 82 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42086 -535.28216 -535.28216 -5460.8175 -2206.3209 -5394.6625 -8781.4691 -535.28216 0 42100 -535.28216 -535.28216 -5755.464 -2886.5341 -4946.5575 -9433.3005 -535.28216 0 42200 -535.28217 -535.28217 7169.3992 3863.8193 -1477.3649 19121.743 -535.28217 0 42300 -535.28217 -535.28217 3031.3147 1098.4014 -1979.6895 9975.2321 -535.28217 0 42400 -535.28218 -535.28218 -16660.815 6827.4812 -23252.998 -33556.929 -535.28218 0 42500 -535.2822 -535.2822 -21444.54 -11058.361 -9151.1314 -44124.129 -535.2822 0 42564 -535.28223 -535.28223 -4448.5905 -778.93338 -5976.4886 -6590.3494 -535.28223 0 Loop time of 3.83379 on 1 procs for 478 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -535.282159347 -535.282234868 -535.282234869 Force two-norm initial, final = 8.8289 7.72702 Force max component initial, final = 6.97855 5.23721 Final line search alpha, max atom move = 1.1288e-07 5.91178e-07 Iterations, force evaluations = 478 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0299 | 3.0299 | 3.0299 | 0.0 | 79.03 Neigh | 0.26956 | 0.26956 | 0.26956 | 0.0 | 7.03 Comm | 0.13817 | 0.13817 | 0.13817 | 0.0 | 3.60 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.0049937 | 0.0049937 | 0.0049937 | 0.0 | 0.13 Other | | 0.391 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 686 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 : 42564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42564 -535.27777 -535.27777 -4446.2238 -815.65566 -5945.2063 -6577.8094 -535.27777 0 42600 -535.27777 -535.27777 -4139.6473 -714.35335 -5804.2604 -5900.3281 -535.27777 0 42612 -535.27777 -535.27777 -4131.6102 -711.71129 -5800.5518 -5882.5674 -535.27777 0 Loop time of 0.39635 on 1 procs for 48 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -535.277771108 -535.27777111 -535.27777111 Force two-norm initial, final = 7.70653 7.2893 Force max component initial, final = 5.22725 4.67476 Final line search alpha, max atom move = 1.30541e-07 6.10246e-07 Iterations, force evaluations = 48 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30391 | 0.30391 | 0.30391 | 0.0 | 76.68 Neigh | 0.037709 | 0.037709 | 0.037709 | 0.0 | 9.51 Comm | 0.01473 | 0.01473 | 0.01473 | 0.0 | 3.72 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.13 Other | | 0.03947 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 96 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 : 42612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42612 -535.27352 -535.27352 -4161.8391 -756.25249 -5794.3345 -5934.9304 -535.27352 0 42659 -535.27352 -535.27352 -5884.3524 -3352.5247 -4559.4503 -9741.0823 -535.27352 0 Loop time of 0.405782 on 1 procs for 47 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -535.273516978 -535.273519178 -535.273519178 Force two-norm initial, final = 7.31398 9.35061 Force max component initial, final = 4.71637 7.74104 Final line search alpha, max atom move = 7.88462e-08 6.10351e-07 Iterations, force evaluations = 47 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31723 | 0.31723 | 0.31723 | 0.0 | 78.18 Neigh | 0.031189 | 0.031189 | 0.031189 | 0.0 | 7.69 Comm | 0.015442 | 0.015442 | 0.015442 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.13 Other | | 0.04138 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 76 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 : 42659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42659 -535.26952 -535.26952 -5801.7049 -3394.7691 -4464.2129 -9546.1326 -535.26952 0 42700 -535.26953 -535.26953 -4499.4149 -895.61861 -5929.5988 -6673.0273 -535.26953 0 42754 -535.26953 -535.26953 -5458.8066 -6466.6321 -1119.3722 -8790.4156 -535.26953 0 Loop time of 0.779083 on 1 procs for 95 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -535.269521406 -535.269528569 -535.269528569 Force two-norm initial, final = 9.20471 9.23811 Force max component initial, final = 7.58611 6.98555 Final line search alpha, max atom move = 8.73732e-08 6.1035e-07 Iterations, force evaluations = 95 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60806 | 0.60806 | 0.60806 | 0.0 | 78.05 Neigh | 0.062363 | 0.062363 | 0.062363 | 0.0 | 8.00 Comm | 0.028391 | 0.028391 | 0.028391 | 0.0 | 3.64 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.13 Other | | 0.07923 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 154 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 : 42754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42754 -535.26607 -535.26607 -2106.5426 -6375.2997 1564.6424 -1508.9706 -535.26607 0 42800 -535.26607 -535.26607 -5973.7036 -3618.0898 -4238.3227 -10064.698 -535.26607 0 42900 -535.26608 -535.26608 -5943.2157 -5253.3762 -2568.7576 -10007.513 -535.26608 0 43000 -535.26609 -535.26609 -5667.1602 -6109.647 -1491.2273 -9400.6064 -535.26609 0 43100 -535.2661 -535.2661 -76139.804 -38203.645 -25081.358 -165134.41 -535.2661 0 43107 -535.2661 -535.2661 -28113.025 -14729.266 -10600.096 -59009.712 -535.2661 0 Loop time of 2.90454 on 1 procs for 353 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -535.266068317 -535.266104828 -535.266104828 Force two-norm initial, final = 6.61256 49.5281 Force max component initial, final = 5.06631 46.8934 Final line search alpha, max atom move = 5.86967e-09 2.75249e-07 Iterations, force evaluations = 353 7387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2972 | 2.2972 | 2.2972 | 0.0 | 79.09 Neigh | 0.1991 | 0.1991 | 0.1991 | 0.0 | 6.85 Comm | 0.10517 | 0.10517 | 0.10517 | 0.0 | 3.62 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.00 Modify | 0.0039461 | 0.0039461 | 0.0039461 | 0.0 | 0.14 Other | | 0.2991 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 483 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 : 43107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43107 -535.2625 -535.2625 7096.3034 -13270.314 17298.7 17260.524 -535.2625 0 43200 -535.26325 -535.26325 -2629170.5 -1048453.4 -1030165.9 -5808892.2 -535.26325 0 43300 -535.27246 -535.27246 -20689.878 -10260.391 -9910.8447 -41898.399 -535.27246 0 43301 -535.27246 -535.27246 -20689.877 -10260.391 -9910.8445 -41898.397 -535.27246 0 Loop time of 1.48103 on 1 procs for 194 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -535.26250196 -535.272461632 -535.272461632 Force two-norm initial, final = 32.7428 36.8965 Force max component initial, final = 16.6528 33.2948 Final line search alpha, max atom move = 3.66634e-08 1.2207e-06 Iterations, force evaluations = 194 3872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.158 | 1.158 | 1.158 | 0.0 | 78.19 Neigh | 0.11783 | 0.11783 | 0.11783 | 0.0 | 7.96 Comm | 0.053825 | 0.053825 | 0.053825 | 0.0 | 3.63 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.002033 | 0.002033 | 0.002033 | 0.0 | 0.14 Other | | 0.1493 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 298 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 : 43301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43301 -535.39084 -535.39084 425245.09 9507.3059 342799.87 923428.11 -535.39084 0 43400 -535.4073 -535.4073 -47403.681 -25234.367 -8570.9003 -108405.78 -535.4073 0 43500 -537.33953 -537.33953 116518.43 99053.793 -21420.05 271921.55 -537.33953 0 43600 -537.34673 -537.34673 -20332.704 -15687.146 -5313.2856 -39997.682 -537.34673 0 43623 -537.34674 -537.34674 -75186.19 34593.517 -100382.35 -159769.73 -537.34674 0 Loop time of 2.26526 on 1 procs for 322 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -535.390843298 -537.346743622 -537.346743622 Force two-norm initial, final = 823.955 156.776 Force max component initial, final = 733.823 126.975 Final line search alpha, max atom move = 1.92275e-08 2.44141e-06 Iterations, force evaluations = 322 5992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7896 | 1.7896 | 1.7896 | 0.0 | 79.00 Neigh | 0.16083 | 0.16083 | 0.16083 | 0.0 | 7.10 Comm | 0.081689 | 0.081689 | 0.081689 | 0.0 | 3.61 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.0030904 | 0.0030904 | 0.0030904 | 0.0 | 0.14 Other | | 0.23 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 411 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 : 43623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43623 -523.37435 -523.37435 38117624 20883998 24927937 68540939 -523.37435 0 43700 -530.82659 -530.82659 -216441.83 -4361.6684 -171874.83 -473089.01 -530.82659 0 43800 -530.83017 -530.83017 1421.2379 -3926.8459 1050.5512 7140.0085 -530.83017 0 43900 -530.83017 -530.83017 -6778.6114 6661.1386 -7376.4654 -19620.508 -530.83017 0 44000 -530.83017 -530.83017 -6672.0493 6689.8569 -7321.4358 -19384.569 -530.83017 0 44100 -530.83017 -530.83017 -5621.9393 6964.9952 -6776.4531 -17054.36 -530.83017 0 44159 -530.83018 -530.83018 -14150.484 -1149.3308 -7922.6432 -33379.478 -530.83018 0 Loop time of 3.87505 on 1 procs for 536 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.374354539 -530.830178712 -530.830178712 Force two-norm initial, final = 62825.5 27.9975 Force max component initial, final = 54474.9 26.533 Final line search alpha, max atom move = 4.60061e-08 1.22068e-06 Iterations, force evaluations = 536 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9943 | 2.9943 | 2.9943 | 0.0 | 77.27 Neigh | 0.34869 | 0.34869 | 0.34869 | 0.0 | 9.00 Comm | 0.14258 | 0.14258 | 0.14258 | 0.0 | 3.68 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.0049629 | 0.0049629 | 0.0049629 | 0.0 | 0.13 Other | | 0.3845 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 886 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44159 -537.63422 -537.63422 10483918 -22216214 14350669 39317298 -537.63422 0 44200 -540.8429 -540.8429 -6833323.5 -5982515.5 -2341722.9 -12175732 -540.8429 0 44300 -541.07174 -541.07174 -953619.78 134184.31 -569057.08 -2425986.6 -541.07174 0 44400 -541.07687 -541.07687 -142406.34 145598.84 -122491.35 -450326.49 -541.07687 0 44500 -541.08071 -541.08071 31010.275 34338.451 52715.766 5976.6092 -541.08071 0 44600 -541.0809 -541.0809 -4778.508 -30562.624 -2536.6609 18763.761 -541.0809 0 44700 -541.08099 -541.08099 -39504.663 -138967.5 -4917.1277 25370.637 -541.08099 0 44738 -541.08102 -541.08102 22122.925 -28472.002 29236.152 65604.624 -541.08102 0 Loop time of 3.41245 on 1 procs for 579 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -537.634219751 -541.081012055 -541.081020603 Force two-norm initial, final = 39994 65.9247 Force max component initial, final = 31252.9 52.1472 Final line search alpha, max atom move = 2.34417e-08 1.22242e-06 Iterations, force evaluations = 579 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7392 | 2.7392 | 2.7392 | 0.0 | 80.27 Neigh | 0.21592 | 0.21592 | 0.21592 | 0.0 | 6.33 Comm | 0.11929 | 0.11929 | 0.11929 | 0.0 | 3.50 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.0044711 | 0.0044711 | 0.0044711 | 0.0 | 0.13 Other | | 0.3335 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 571 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 : 44738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44738 -535.24786 -535.24786 32157.238 -8046.5266 29429.744 75088.497 -535.24786 0 44765 -535.24786 -535.24786 -14387.966 -21886.112 6487.789 -27765.575 -535.24786 0 Loop time of 0.201396 on 1 procs for 27 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 = -535.247863077 -535.247864798 -535.247864798 Force two-norm initial, final = 68.1836 33.8594 Force max component initial, final = 59.6867 22.0704 Final line search alpha, max atom move = 5.53094e-08 1.2207e-06 Iterations, force evaluations = 27 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15624 | 0.15624 | 0.15624 | 0.0 | 77.58 Neigh | 0.017908 | 0.017908 | 0.017908 | 0.0 | 8.89 Comm | 0.0074441 | 0.0074441 | 0.0074441 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.13 Other | | 0.01954 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 52 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 : 44765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44765 -535.24556 -535.24556 -14392.528 -21909.935 6500.0939 -27767.742 -535.24556 0 44795 -535.24557 -535.24557 -21461.554 -115.22003 -20843.183 -43426.258 -535.24557 0 Loop time of 0.200076 on 1 procs for 30 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -535.245564396 -535.245568603 -535.245568603 Force two-norm initial, final = 33.872 39.0399 Force max component initial, final = 22.0722 34.5189 Final line search alpha, max atom move = 3.53634e-08 1.2207e-06 Iterations, force evaluations = 30 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15513 | 0.15513 | 0.15513 | 0.0 | 77.53 Neigh | 0.018502 | 0.018502 | 0.018502 | 0.0 | 9.25 Comm | 0.0074003 | 0.0074003 | 0.0074003 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.13 Other | | 0.01878 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 56 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 : 44795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44795 -534.88464 -534.88464 14456266 1108135.7 11404235 30856427 -534.88464 0 44800 -536.70393 -536.70393 1426936.7 2887572.5 -1649440.7 3042678.4 -536.70393 0 44900 -538.66364 -538.66364 -63617.075 -24575.47 -32361.878 -133913.88 -538.66364 0 44996 -538.66451 -538.66451 -21278.808 -8225.1866 -14679.13 -40932.109 -538.66451 0 Loop time of 1.16381 on 1 procs for 201 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -534.884643622 -538.664509405 -538.664509405 Force two-norm initial, final = 30049.9 35.7014 Force max component initial, final = 24527.3 32.5363 Final line search alpha, max atom move = 3.75182e-08 1.2207e-06 Iterations, force evaluations = 201 3411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90863 | 0.90863 | 0.90863 | 0.0 | 78.07 Neigh | 0.10053 | 0.10053 | 0.10053 | 0.0 | 8.64 Comm | 0.04229 | 0.04229 | 0.04229 | 0.0 | 3.63 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.0015326 | 0.0015326 | 0.0015326 | 0.0 | 0.13 Other | | 0.1108 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 282 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44996 -522.24867 -522.24867 3893129.8 290979.81 3069802.3 8318607.4 -522.24867 0 45000 -522.25668 -522.25668 -483396.98 -802493.13 599618.25 -1247316 -522.25668 0 45100 -538.63762 -538.63762 316698.58 553456.01 -302687.68 699327.4 -538.63762 0 45200 -538.64947 -538.64947 -45997.262 -4453.6547 -39489.649 -94048.483 -538.64947 0 45285 -538.65033 -538.65033 -49844.187 -6699.5961 -40163.195 -102669.77 -538.65033 0 Loop time of 1.71466 on 1 procs for 289 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 = -522.248667085 -538.650333598 -538.650333598 Force two-norm initial, final = 7237.85 108.115 Force max component initial, final = 6612.35 81.6436 Final line search alpha, max atom move = 2.99032e-08 2.44141e-06 Iterations, force evaluations = 289 4874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3279 | 1.3279 | 1.3279 | 0.0 | 77.44 Neigh | 0.15215 | 0.15215 | 0.15215 | 0.0 | 8.87 Comm | 0.070521 | 0.070521 | 0.070521 | 0.0 | 4.11 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.0020688 | 0.0020688 | 0.0020688 | 0.0 | 0.12 Other | | 0.162 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 425 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 : 45285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45285 -521.27232 -521.27232 20675446 1480007 16309634 44236697 -521.27232 0 45300 -523.87773 -523.87773 133213.37 281798.38 26386.949 91454.768 -523.87773 0 45400 -524.00608 -524.00608 -142137.58 -7550.5496 -106325.92 -312536.28 -524.00608 0 45500 -524.00871 -524.00871 -44419.465 -64098.828 30637.446 -99797.012 -524.00871 0 45600 -524.01114 -524.01114 -20643.068 37752.811 -61482.017 -38199.998 -524.01114 0 45700 -525.48372 -525.48372 -110451.69 -35847.932 -39239.234 -256267.89 -525.48372 0 45800 -525.48499 -525.48499 -2697.2755 -8508.2447 14282.156 -13865.738 -525.48499 0 45847 -525.48506 -525.48506 -13182.11 -4303.4818 1447.9437 -36690.792 -525.48506 0 Loop time of 3.35771 on 1 procs for 562 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 = -521.272318911 -525.485064128 -525.485064128 Force two-norm initial, final = 40089.6 30.5375 Force max component initial, final = 35182.1 29.178 Final line search alpha, max atom move = 8.36728e-08 2.44141e-06 Iterations, force evaluations = 562 9390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6401 | 2.6401 | 2.6401 | 0.0 | 78.63 Neigh | 0.27007 | 0.27007 | 0.27007 | 0.0 | 8.04 Comm | 0.12055 | 0.12055 | 0.12055 | 0.0 | 3.59 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.0043237 | 0.0043237 | 0.0043237 | 0.0 | 0.13 Other | | 0.3225 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 742 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 : 45847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45847 -500.45947 -500.45947 16180601 1103339.1 12833153 34605310 -500.45947 0 45900 -521.52737 -521.52737 3218483 821727.71 1966360.2 6867360.9 -521.52737 0 45921 -521.69989 -521.69989 -263485.65 -8050.8156 -210952.69 -571453.44 -521.69989 0 Loop time of 0.450768 on 1 procs for 74 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 = -500.459469787 -521.699890531 -521.699890531 Force two-norm initial, final = 33513.1 549.557 Force max component initial, final = 27507 454.009 Final line search alpha, max atom move = 2.15097e-08 9.76562e-06 Iterations, force evaluations = 74 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34707 | 0.34707 | 0.34707 | 0.0 | 77.00 Neigh | 0.041395 | 0.041395 | 0.041395 | 0.0 | 9.18 Comm | 0.016677 | 0.016677 | 0.016677 | 0.0 | 3.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.12 Other | | 0.04505 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 98 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45921 -511.45717 -511.45717 23439276 1570367.1 18360442 50387019 -511.45717 0 46000 -521.80136 -521.80136 -340.63268 -7363.5866 -13850.735 20192.424 -521.80136 0 46100 -524.951 -524.951 -43765.815 177034.55 -226064.51 -82267.488 -524.951 0 46200 -524.98905 -524.98905 -521373.68 -159558.51 -269856.18 -1134706.3 -524.98905 0 46300 -525.03423 -525.03423 -122309.51 -45639.865 -48766.81 -272521.86 -525.03423 0 46349 -525.03478 -525.03478 -131686.51 -30555.709 -71816.769 -292687.05 -525.03478 0 Loop time of 2.77442 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 = -511.457168241 -525.034781984 -525.034781984 Force two-norm initial, final = 44634.2 243.722 Force max component initial, final = 39895 231.804 Final line search alpha, max atom move = 2.10644e-08 4.88281e-06 Iterations, force evaluations = 428 7148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1579 | 2.1579 | 2.1579 | 0.0 | 77.78 Neigh | 0.22879 | 0.22879 | 0.22879 | 0.0 | 8.25 Comm | 0.10173 | 0.10173 | 0.10173 | 0.0 | 3.67 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.0036571 | 0.0036571 | 0.0036571 | 0.0 | 0.13 Other | | 0.2822 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 583 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 : 46349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46349 -516.37257 -516.37257 -10077055 -657976.71 -7924101.9 -21649086 -516.37257 0 46400 -521.12128 -521.12128 118348.13 25583.473 84804.98 244655.93 -521.12128 0 46500 -523.55614 -523.55614 -272890.23 -87955.315 -207403.79 -523311.59 -523.55614 0 46600 -523.79798 -523.79798 -21733.061 11238.861 -20729.439 -55708.604 -523.79798 0 46700 -523.7992 -523.7992 -81605.104 3642.4983 -61562.166 -186895.64 -523.7992 0 46800 -523.8006 -523.8006 75511.539 34139.48 38341.777 154053.36 -523.8006 0 46900 -523.80134 -523.80134 -22114.716 664.51756 -11485.403 -55523.263 -523.80134 0 46931 -523.80138 -523.80138 -2531.057 12077.723 -6758.0651 -12912.829 -523.80138 0 Loop time of 3.79954 on 1 procs for 582 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -516.372568879 -523.801375889 -523.801376737 Force two-norm initial, final = 19261.7 17.1719 Force max component initial, final = 17205.4 10.2773 Final line search alpha, max atom move = 2.99146e-08 3.07443e-07 Iterations, force evaluations = 582 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0279 | 3.0279 | 3.0279 | 0.0 | 79.69 Neigh | 0.2497 | 0.2497 | 0.2497 | 0.0 | 6.57 Comm | 0.13417 | 0.13417 | 0.13417 | 0.0 | 3.53 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.0049536 | 0.0049536 | 0.0049536 | 0.0 | 0.13 Other | | 0.3826 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 628 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 : 46931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46931 -521.71159 -521.71159 362572.32 34339.189 287303.47 766074.29 -521.71159 0 46968 -521.72123 -521.72123 -58374.41 3049.8506 -36674.054 -141499.03 -521.72123 0 Loop time of 0.243089 on 1 procs for 37 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.711586804 -521.721230222 -521.721230222 Force two-norm initial, final = 679.479 132.946 Force max component initial, final = 607.876 112.28 Final line search alpha, max atom move = 4.34878e-08 4.88281e-06 Iterations, force evaluations = 37 627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18725 | 0.18725 | 0.18725 | 0.0 | 77.03 Neigh | 0.022522 | 0.022522 | 0.022522 | 0.0 | 9.27 Comm | 0.008985 | 0.008985 | 0.008985 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.13 Other | | 0.02402 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 58 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46968 -521.57139 -521.57139 -123007.71 -844.74544 -88704.905 -279473.48 -521.57139 0 46992 -521.57155 -521.57155 -10352.999 28099.534 -26911.359 -32247.171 -521.57155 0 Loop time of 0.190769 on 1 procs for 24 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.57139068 -521.571552515 -521.571552515 Force two-norm initial, final = 238.085 45.1384 Force max component initial, final = 221.764 25.5884 Final line search alpha, max atom move = 9.54108e-08 2.44141e-06 Iterations, force evaluations = 24 439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.146 | 0.146 | 0.146 | 0.0 | 76.53 Neigh | 0.017967 | 0.017967 | 0.017967 | 0.0 | 9.42 Comm | 0.0070374 | 0.0070374 | 0.0070374 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.13 Other | | 0.01952 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 42 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 : 46992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46992 -521.56141 -521.56141 -30730.781 26937.972 -43336.293 -75794.021 -521.56141 0 47000 -521.56145 -521.56145 59421.596 16583.326 39511.98 122169.48 -521.56145 0 47100 -527.3773 -527.3773 -8388942.1 -1347332.3 -5560665.7 -18258828 -527.3773 0 47200 -531.81419 -531.81419 -189547.7 -232502.36 30940.583 -367081.33 -531.81419 0 47300 -531.82084 -531.82084 -256176.93 -138091.12 -103014.97 -527424.69 -531.82084 0 47394 -531.82122 -531.82122 -50099.669 -7518.3989 -68838.044 -73942.564 -531.82122 0 Loop time of 2.47373 on 1 procs for 402 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.56141416 -531.821217418 -531.821217418 Force two-norm initial, final = 74.3872 86.5606 Force max component initial, final = 60.1431 59.17 Final line search alpha, max atom move = 4.12609e-08 2.44141e-06 Iterations, force evaluations = 402 6765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9956 | 1.9956 | 1.9956 | 0.0 | 80.67 Neigh | 0.13161 | 0.13161 | 0.13161 | 0.0 | 5.32 Comm | 0.087934 | 0.087934 | 0.087934 | 0.0 | 3.55 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.0034068 | 0.0034068 | 0.0034068 | 0.0 | 0.14 Other | | 0.2551 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 341 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47394 -529.74668 -529.74668 49.696202 -4267.5971 -28495.063 32911.748 -529.74668 0 47400 -529.74668 -529.74668 -61797.036 -36687.409 -45400.714 -103302.99 -529.74668 0 47500 -529.75017 -529.75017 -185144.52 -98658.609 -81684.323 -375090.61 -529.75017 0 47600 -529.75077 -529.75077 -1216.2214 -38590.716 5361.2919 29580.76 -529.75077 0 47700 -529.75189 -529.75189 -60186.599 -31518.739 -48896.313 -100144.74 -529.75189 0 47779 -529.7523 -529.7523 -61628.27 -35109.737 -46359.69 -103415.38 -529.7523 0 Loop time of 2.56773 on 1 procs for 385 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 = -529.746676177 -529.752299085 -529.752299085 Force two-norm initial, final = 43.9947 98.4291 Force max component initial, final = 26.3804 82.8674 Final line search alpha, max atom move = 2.94616e-08 2.44141e-06 Iterations, force evaluations = 385 6711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0489 | 2.0489 | 2.0489 | 0.0 | 79.79 Neigh | 0.15817 | 0.15817 | 0.15817 | 0.0 | 6.16 Comm | 0.092267 | 0.092267 | 0.092267 | 0.0 | 3.59 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.0034871 | 0.0034871 | 0.0034871 | 0.0 | 0.14 Other | | 0.2649 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 393 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 : 47779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47779 -529.60328 -529.60328 -79428.216 -36002.063 -60660.139 -141622.45 -529.60328 0 47800 -529.60332 -529.60332 39002.347 -9330.3905 7300.1315 119037.3 -529.60332 0 47900 -529.60859 -529.60859 -59502.82 -33012.536 -45690.516 -99805.409 -529.60859 0 48000 -529.61838 -529.61838 -60059.425 -42868.552 -35664.924 -101644.8 -529.61838 0 48100 -529.61991 -529.61991 105201.05 33288.505 20457.81 261856.83 -529.61991 0 48200 -529.62414 -529.62414 -12753.022 -19715.497 -19222.193 678.62361 -529.62414 0 48300 -529.62543 -529.62543 -14068.777 -28560.2 -11183.78 -2462.3526 -529.62543 0 48372 -529.62597 -529.62597 -60902.461 -34729.628 -42315.464 -105662.29 -529.62597 0 Loop time of 3.81488 on 1 procs for 593 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.603284749 -529.625972983 -529.625972983 Force two-norm initial, final = 129.394 98.129 Force max component initial, final = 113.489 84.5615 Final line search alpha, max atom move = 2.88711e-08 2.44138e-06 Iterations, force evaluations = 593 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0378 | 3.0378 | 3.0378 | 0.0 | 79.63 Neigh | 0.24056 | 0.24056 | 0.24056 | 0.0 | 6.31 Comm | 0.13691 | 0.13691 | 0.13691 | 0.0 | 3.59 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.0052059 | 0.0052059 | 0.0052059 | 0.0 | 0.14 Other | | 0.3943 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 591 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 : 48372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48372 -531.32945 -531.32945 -2120812 -4679705.6 -458823.05 -1223907.5 -531.32945 0 48400 -531.3636 -531.3636 -18659.378 -10778.034 -37890.681 -7309.4202 -531.3636 0 48500 -531.36363 -531.36363 -7113.5432 1257.3312 -4153.1302 -18444.831 -531.36363 0 48502 -531.36363 -531.36363 -7113.5202 1257.3423 -4153.1225 -18444.78 -531.36363 0 Loop time of 0.844917 on 1 procs for 130 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.329448181 -531.363632593 -531.363632593 Force two-norm initial, final = 3936.81 16.64 Force max component initial, final = 3745.97 14.764 Final line search alpha, max atom move = 8.2681e-08 1.2207e-06 Iterations, force evaluations = 130 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66421 | 0.66421 | 0.66421 | 0.0 | 78.61 Neigh | 0.065233 | 0.065233 | 0.065233 | 0.0 | 7.72 Comm | 0.030414 | 0.030414 | 0.030414 | 0.0 | 3.60 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.13 Other | | 0.08392 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 170 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 : 48502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48502 -529.61698 -529.61698 7386.3478 31870.993 -528.71546 -9183.2338 -529.61698 0 48600 -529.62061 -529.62061 -169475.41 -44925.698 -39823.452 -423677.08 -529.62061 0 48700 -529.62148 -529.62148 -90368.129 -39646.009 13826.699 -245285.08 -529.62148 0 48800 -529.62165 -529.62165 69569.798 -6101.3212 105526.61 109284.1 -529.62165 0 48849 -529.62183 -529.62183 -16755.664 8974.301 20977.981 -80219.272 -529.62183 0 Loop time of 2.45589 on 1 procs for 347 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 = -529.616984459 -529.621833721 -529.621833721 Force two-norm initial, final = 28.0182 69.2177 Force max component initial, final = 25.5111 64.2225 Final line search alpha, max atom move = 3.80148e-08 2.44141e-06 Iterations, force evaluations = 347 6233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8804 | 1.8804 | 1.8804 | 0.0 | 76.57 Neigh | 0.2248 | 0.2248 | 0.2248 | 0.0 | 9.15 Comm | 0.089702 | 0.089702 | 0.089702 | 0.0 | 3.65 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.0031378 | 0.0031378 | 0.0031378 | 0.0 | 0.13 Other | | 0.2578 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 572 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 : 48849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48849 -529.61435 -529.61435 -72588.579 -117379.06 9916.9856 -110303.66 -529.61435 0 48900 -529.61499 -529.61499 -289821.33 -195001.94 -86022.8 -588439.24 -529.61499 0 49000 -529.61822 -529.61822 -22065.14 -31261.919 -31177.693 -3755.8085 -529.61822 0 49100 -531.33036 -531.33036 434627.82 215023.05 295546.99 793313.4 -531.33036 0 49200 -531.33187 -531.33187 -22963.297 15692.859 -12770.241 -71812.51 -531.33187 0 49300 -531.33191 -531.33191 845.51812 3124.7731 -713.17856 124.9598 -531.33191 0 49400 -531.33191 -531.33191 814.36333 2060.1824 -531.81148 914.71904 -531.33191 0 49415 -531.33205 -531.33205 37230.352 -17501.109 18912.504 110279.66 -531.33205 0 Loop time of 3.82692 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 = max force evaluations Energy initial, next-to-last, final = -529.614347306 -531.332044801 -531.332049158 Force two-norm initial, final = 130.159 93.0317 Force max component initial, final = 93.9693 88.1677 Final line search alpha, max atom move = 1.9758e-06 0.000174202 Iterations, force evaluations = 566 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0545 | 3.0545 | 3.0545 | 0.0 | 79.82 Neigh | 0.23526 | 0.23526 | 0.23526 | 0.0 | 6.15 Comm | 0.13688 | 0.13688 | 0.13688 | 0.0 | 3.58 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.0051365 | 0.0051365 | 0.0051365 | 0.0 | 0.13 Other | | 0.3951 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 591 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 : 49415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49415 -529.63847 -529.63847 39949.587 -13957.036 20593.999 113211.8 -529.63847 0 49500 -529.6394 -529.6394 26148.518 2726.3826 -6824.6927 82543.865 -529.6394 0 49600 -529.64033 -529.64033 -55475.418 -26966.967 -41741.504 -97717.782 -529.64033 0 49639 -529.64052 -529.64052 -55826.852 -27494.613 -41432.937 -98553.005 -529.64052 0 Loop time of 1.53781 on 1 procs for 224 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.638473204 -529.640517036 -529.640517036 Force two-norm initial, final = 95.1338 92.0953 Force max component initial, final = 90.5311 78.7978 Final line search alpha, max atom move = 3.09832e-08 2.44141e-06 Iterations, force evaluations = 224 3978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2359 | 1.2359 | 1.2359 | 0.0 | 80.37 Neigh | 0.083633 | 0.083633 | 0.083633 | 0.0 | 5.44 Comm | 0.054769 | 0.054769 | 0.054769 | 0.0 | 3.56 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.002017 | 0.002017 | 0.002017 | 0.0 | 0.13 Other | | 0.1614 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 203 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49639 -529.6424 -529.6424 -56044.263 -27936.904 -41500.02 -98695.866 -529.6424 0 49700 -529.6437 -529.6437 -20804.005 -20310.116 -20770.137 -21331.763 -529.6437 0 49800 -529.65003 -529.65003 -1308914.6 -599732.45 -462912.74 -2864098.6 -529.65003 0 49900 -533.82106 -533.82106 15503.07 -45554.196 37174.147 54889.259 -533.82106 0 49951 -533.82155 -533.82155 -23069.319 -17827.736 -21353.185 -30027.037 -533.82155 0 Loop time of 2.05691 on 1 procs for 312 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -529.642396717 -533.821545225 -533.821545225 Force two-norm initial, final = 92.3019 34.377 Force max component initial, final = 78.9137 23.9658 Final line search alpha, max atom move = 5.09347e-08 1.22069e-06 Iterations, force evaluations = 312 5372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6431 | 1.6431 | 1.6431 | 0.0 | 79.88 Neigh | 0.12589 | 0.12589 | 0.12589 | 0.0 | 6.12 Comm | 0.072983 | 0.072983 | 0.072983 | 0.0 | 3.55 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.00 Modify | 0.0028834 | 0.0028834 | 0.0028834 | 0.0 | 0.14 Other | | 0.212 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 315 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 : 49951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49951 -533.82363 -533.82363 -23075.037 -17788.578 -21382.594 -30053.939 -533.82363 0 50000 -533.82371 -533.82371 -123004.17 -88748.315 -29560.416 -250703.76 -533.82371 0 50100 -533.82395 -533.82395 -100831.97 -72798.835 -27900.952 -201796.12 -533.82395 0 50200 -533.82432 -533.82432 -22140.729 -17014.429 -21264.101 -28143.656 -533.82432 0 50300 -533.82486 -533.82486 -74915.991 -38649.992 -41395.581 -144702.4 -533.82486 0 50400 -533.82544 -533.82544 -64825.416 -19958.002 -52016.842 -122501.4 -533.82544 0 50500 -533.82702 -533.82702 -51909.459 -35396.507 -25805.258 -94526.611 -533.82702 0 50503 -533.82705 -533.82705 -168937.24 -106708.45 -47232.024 -352871.25 -533.82705 0 Loop time of 4.0188 on 1 procs for 552 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -533.823627397 -533.827039761 -533.827046466 Force two-norm initial, final = 34.3861 300.7 Force max component initial, final = 23.9989 281.699 Final line search alpha, max atom move = 6.5988e-08 1.85888e-05 Iterations, force evaluations = 552 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1647 | 3.1647 | 3.1647 | 0.0 | 78.75 Neigh | 0.29382 | 0.29382 | 0.29382 | 0.0 | 7.31 Comm | 0.1376 | 0.1376 | 0.1376 | 0.0 | 3.42 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.0050688 | 0.0050688 | 0.0050688 | 0.0 | 0.13 Other | | 0.4175 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 692 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 : 50503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50503 -533.82932 -533.82932 -168940.8 -106665.51 -47263.131 -352893.78 -533.82932 0 50600 -533.83012 -533.83012 -21458.447 -14659.217 -22187.538 -27528.586 -533.83012 0 50700 -533.83091 -533.83091 99158.239 49119.521 9895.7067 238459.49 -533.83091 0 50800 -533.83831 -533.83831 7540.8408 -4644.5389 -6909.4494 34176.511 -533.83831 0 50900 -533.83852 -533.83852 66757.813 12774.006 22750.673 164748.76 -533.83852 0 51000 -533.83909 -533.83909 -15503.765 -7156.2751 -22482.077 -16872.943 -533.83909 0 51035 -533.83911 -533.83911 -21936.527 -14501.157 -20206.44 -31101.984 -533.83911 0 Loop time of 3.56444 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 = -533.829320141 -533.839110842 -533.839110842 Force two-norm initial, final = 300.717 32.9848 Force max component initial, final = 281.729 24.8081 Final line search alpha, max atom move = 4.92058e-08 1.2207e-06 Iterations, force evaluations = 532 9490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8651 | 2.8651 | 2.8651 | 0.0 | 80.38 Neigh | 0.1991 | 0.1991 | 0.1991 | 0.0 | 5.59 Comm | 0.12688 | 0.12688 | 0.12688 | 0.0 | 3.56 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.00 Modify | 0.0048196 | 0.0048196 | 0.0048196 | 0.0 | 0.14 Other | | 0.3684 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 495 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 : 51035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51035 -533.84156 -533.84156 -21943.895 -14459.907 -20240.496 -31131.282 -533.84156 0 51100 -533.84601 -533.84601 -6319.0539 -28178.241 7384.949 1836.1304 -533.84601 0 51200 -533.8463 -533.8463 -66353.867 -41134.377 -27247.299 -130679.92 -533.8463 0 51300 -533.84652 -533.84652 15878.272 -1795.8917 -1355.7735 50786.481 -533.84652 0 51400 -533.84662 -533.84662 -79122.074 -62497.268 -15803.431 -159065.52 -533.84662 0 51500 -533.84683 -533.84683 -19161.408 -11027.742 -19832.213 -26624.268 -533.84683 0 51587 -533.84709 -533.84709 -52465.235 -100932.17 44247.815 -100711.35 -533.84709 0 Loop time of 5.04085 on 1 procs for 552 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -533.841563892 -533.847072439 -533.847091063 Force two-norm initial, final = 33.0017 163.316 Force max component initial, final = 24.8347 80.5014 Final line search alpha, max atom move = 8.89777e-09 7.16282e-07 Iterations, force evaluations = 552 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0954 | 4.0954 | 4.0954 | 0.0 | 81.24 Neigh | 0.2684 | 0.2684 | 0.2684 | 0.0 | 5.32 Comm | 0.14687 | 0.14687 | 0.14687 | 0.0 | 2.91 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.0048697 | 0.0048697 | 0.0048697 | 0.0 | 0.10 Other | | 0.5252 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 520 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 : 51587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51587 -533.84973 -533.84973 -52471.05 -100892.61 44211.826 -100732.36 -533.84973 0 51600 -533.84985 -533.84985 -8309.7195 -14178.502 -7901.8306 -2848.8261 -533.84985 0 51700 -533.85007 -533.85007 -21073.853 -12955.9 -19209.012 -31056.647 -533.85007 0 51732 -533.85021 -533.85021 -18442.937 -10424.871 -19617.362 -25286.579 -533.85021 0 Loop time of 1.38974 on 1 procs for 145 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -533.849726238 -533.85020879 -533.85020879 Force two-norm initial, final = 163.29 29.0992 Force max component initial, final = 80.447 20.1615 Final line search alpha, max atom move = 6.05461e-08 1.2207e-06 Iterations, force evaluations = 145 2646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0916 | 1.0916 | 1.0916 | 0.0 | 78.55 Neigh | 0.12301 | 0.12301 | 0.12301 | 0.0 | 8.85 Comm | 0.03715 | 0.03715 | 0.03715 | 0.0 | 2.67 Output | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.00 Modify | 0.0014093 | 0.0014093 | 0.0014093 | 0.0 | 0.10 Other | | 0.1365 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 168 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 : 51732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51732 -533.99427 -533.99427 -9332075.7 -292059.81 -7426486.6 -20277681 -533.99427 0 51800 -535.55337 -535.55337 -6567.0929 -82457.174 59880.786 2875.1094 -535.55337 0 51900 -535.55545 -535.55545 54857.624 52654.055 -20905.568 132824.39 -535.55545 0 52000 -535.55638 -535.55638 -153630.65 -53375.492 -85149.928 -322366.52 -535.55638 0 52100 -535.55692 -535.55692 -17254.389 -38757.847 8423.7776 -21429.096 -535.55692 0 52200 -535.55716 -535.55716 -16897.605 -13605.234 -15281.452 -21806.13 -535.55716 0 52300 -535.55918 -535.55918 -74198.312 -74776.099 2613.797 -150432.63 -535.55918 0 52305 -535.5592 -535.5592 -21053.106 -18595.143 -12291.836 -32272.339 -535.5592 0 Loop time of 5.53512 on 1 procs for 573 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -533.994266554 -535.559201096 -535.559203893 Force two-norm initial, final = 18090.6 36.3103 Force max component initial, final = 16167.9 25.7151 Final line search alpha, max atom move = 1.00267e-08 2.57837e-07 Iterations, force evaluations = 573 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4604 | 4.4604 | 4.4604 | 0.0 | 80.58 Neigh | 0.34058 | 0.34058 | 0.34058 | 0.0 | 6.15 Comm | 0.16332 | 0.16332 | 0.16332 | 0.0 | 2.95 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.00 Modify | 0.0050919 | 0.0050919 | 0.0050919 | 0.0 | 0.09 Other | | 0.5656 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 590 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 : 52305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52305 -522.58884 -522.58884 -397955.15 -27060.646 -311241.39 -855563.4 -522.58884 0 52400 -527.38578 -527.38578 8272.1318 -9122.6348 4088.6958 29850.334 -527.38578 0 52500 -532.29202 -532.29202 -1954741.7 -1117013.9 -454392.21 -4292818.9 -532.29202 0 52600 -532.34345 -532.34345 -266805.02 -266817.62 44224.123 -577821.57 -532.34345 0 52700 -534.25465 -534.25465 -732668.21 -290943.27 -297048.67 -1610012.7 -534.25465 0 52800 -534.25694 -534.25694 -17623.267 -9736.6382 -12381.935 -30751.227 -534.25694 0 52868 -534.25696 -534.25696 -7039.4905 -5524.2774 -8019.1878 -7575.0064 -534.25696 0 Loop time of 3.96799 on 1 procs for 563 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.588844815 -534.256960959 -534.256960968 Force two-norm initial, final = 755.626 10.3036 Force max component initial, final = 681.769 6.37931 Final line search alpha, max atom move = 7.85522e-08 5.01109e-07 Iterations, force evaluations = 563 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1001 | 3.1001 | 3.1001 | 0.0 | 78.13 Neigh | 0.3033 | 0.3033 | 0.3033 | 0.0 | 7.64 Comm | 0.14088 | 0.14088 | 0.14088 | 0.0 | 3.55 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.005131 | 0.005131 | 0.005131 | 0.0 | 0.13 Other | | 0.4185 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 723 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 : 52868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52868 -521.32283 -521.32283 3707872.5 96029.485 2952353.2 8075234.6 -521.32283 0 52900 -533.65191 -533.65191 -2192756.1 -2302484.5 699942.49 -4975726.3 -533.65191 0 53000 -534.25678 -534.25678 -23051.649 -6497.107 -20215.023 -42442.817 -534.25678 0 53079 -534.2568 -534.2568 -20335.238 -3572.944 -21069.781 -36362.99 -534.2568 0 Loop time of 1.6095 on 1 procs for 211 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.322826516 -534.256800002 -534.256800002 Force two-norm initial, final = 7193.59 35.1095 Force max component initial, final = 6429.37 28.9535 Final line search alpha, max atom move = 4.21608e-08 1.2207e-06 Iterations, force evaluations = 211 3944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.251 | 1.251 | 1.251 | 0.0 | 77.73 Neigh | 0.13172 | 0.13172 | 0.13172 | 0.0 | 8.18 Comm | 0.059176 | 0.059176 | 0.059176 | 0.0 | 3.68 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.0021818 | 0.0021818 | 0.0021818 | 0.0 | 0.14 Other | | 0.1654 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 315 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 : 53079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53079 -521.44378 -521.44378 7533794.3 187931.75 6000234.6 16413217 -521.44378 0 53100 -534.2461 -534.2461 -2460489.9 -1924529.1 -7861.1048 -5449079.6 -534.2461 0 53200 -534.25693 -534.25693 -24644.39 -15007.939 -12981.934 -45943.298 -534.25693 0 53300 -534.25705 -534.25705 -5730.1613 -5670.7897 -7288.9587 -4230.7355 -534.25705 0 53400 -534.25709 -534.25709 747.39368 2913.9399 -10911.774 10240.015 -534.25709 0 53500 -534.25713 -534.25713 -35987.137 -12301.732 -24866.429 -70793.25 -534.25713 0 53579 -534.25715 -534.25715 -31934.95 -18583.377 -15080.631 -62140.842 -534.25715 0 Loop time of 3.84492 on 1 procs for 500 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.443777062 -534.257152927 -534.257153058 Force two-norm initial, final = 14622.6 53.3186 Force max component initial, final = 13070 49.4844 Final line search alpha, max atom move = 4.06681e-07 2.01244e-05 Iterations, force evaluations = 500 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1011 | 3.1011 | 3.1011 | 0.0 | 80.65 Neigh | 0.19209 | 0.19209 | 0.19209 | 0.0 | 5.00 Comm | 0.13794 | 0.13794 | 0.13794 | 0.0 | 3.59 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.0053551 | 0.0053551 | 0.0053551 | 0.0 | 0.14 Other | | 0.4083 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 457 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 : 53579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53579 -521.64145 -521.64145 11019847 242216.51 8797131 24020194 -521.64145 0 53600 -534.13126 -534.13126 -11888982 -5524703.6 -3867566.9 -26274675 -534.13126 0 53700 -534.25762 -534.25762 -92010.679 -49761.79 -32042.555 -194227.69 -534.25762 0 53800 -534.25765 -534.25765 -21466.69 -4841.9148 -21062.21 -38495.945 -534.25765 0 53900 -534.2577 -534.2577 -48254.173 -26880.834 -19916.254 -97965.431 -534.2577 0 54000 -534.25814 -534.25814 -1747.1182 -15838.416 6475.1628 4121.8985 -534.25814 0 54030 -534.25814 -534.25814 -17121.382 -694.76174 -21603.399 -29065.985 -534.25814 0 Loop time of 3.31118 on 1 procs for 451 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 = -521.641445344 -534.258139029 -534.258139029 Force two-norm initial, final = 21409.3 31.0735 Force max component initial, final = 19129.7 23.1476 Final line search alpha, max atom move = 5.27356e-08 1.2207e-06 Iterations, force evaluations = 451 8884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6316 | 2.6316 | 2.6316 | 0.0 | 79.48 Neigh | 0.22537 | 0.22537 | 0.22537 | 0.0 | 6.81 Comm | 0.11545 | 0.11545 | 0.11545 | 0.0 | 3.49 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.00 Modify | 0.0042558 | 0.0042558 | 0.0042558 | 0.0 | 0.13 Other | | 0.3344 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 580 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 : 54030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54030 -521.91325 -521.91325 14281531 314168.96 11381759 31148664 -521.91325 0 54100 -534.25891 -534.25891 -8526.9929 17280.838 -32784.189 -10077.628 -534.25891 0 54200 -534.25899 -534.25899 -25423.282 -11617.682 -17272.032 -47380.134 -534.25899 0 54300 -534.25902 -534.25902 -714.60637 -3795.6398 -5377.6779 7029.4986 -534.25902 0 54400 -534.25918 -534.25918 -25684.159 -12904.245 -16063.813 -48084.418 -534.25918 0 54500 -534.25922 -534.25922 -43978.729 -21574.784 -21869.045 -88492.359 -534.25922 0 54537 -534.25923 -534.25923 -36498.77 -24333.274 -12970.654 -72192.381 -534.25923 0 Loop time of 3.56517 on 1 procs for 507 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.913251464 -534.259232622 -534.259232683 Force two-norm initial, final = 27750.2 62.1911 Force max component initial, final = 24808.6 57.499 Final line search alpha, max atom move = 2.1583e-08 1.241e-06 Iterations, force evaluations = 507 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8459 | 2.8459 | 2.8459 | 0.0 | 79.83 Neigh | 0.22431 | 0.22431 | 0.22431 | 0.0 | 6.29 Comm | 0.1284 | 0.1284 | 0.1284 | 0.0 | 3.60 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.0047567 | 0.0047567 | 0.0047567 | 0.0 | 0.13 Other | | 0.3617 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 589 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 : 54537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54537 -522.24672 -522.24672 17160393 327463.1 13706132 37447583 -522.24672 0 54600 -527.08065 -527.08065 58420.6 49526.172 -6998.3595 132733.99 -527.08065 0 54700 -530.4498 -530.4498 11425.654 16665.646 -14630.821 32242.137 -530.4498 0 54800 -532.18067 -532.18067 -44835.959 -26167.633 -15747.086 -92593.159 -532.18067 0 54900 -532.18092 -532.18092 -88170.683 -45793.115 -30298.791 -188420.14 -532.18092 0 55000 -532.18132 -532.18132 -753.53948 -746.03076 -6349.1715 4834.5838 -532.18132 0 55055 -532.18135 -532.18135 -1587.8237 1174.4748 -8985.6036 3047.6578 -532.18135 0 Loop time of 3.97779 on 1 procs for 518 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -522.246721808 -532.181351941 -532.181352005 Force two-norm initial, final = 33376.9 10.7009 Force max component initial, final = 29828.5 7.14539 Final line search alpha, max atom move = 1.50643e-07 1.0764e-06 Iterations, force evaluations = 518 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0965 | 3.0965 | 3.0965 | 0.0 | 77.85 Neigh | 0.30782 | 0.30782 | 0.30782 | 0.0 | 7.74 Comm | 0.14099 | 0.14099 | 0.14099 | 0.0 | 3.54 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.0051787 | 0.0051787 | 0.0051787 | 0.0 | 0.13 Other | | 0.4272 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 720 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55055 -532.18627 -532.18627 -1652.2352 1109.3612 -9049.3327 2983.2657 -532.18627 0 55100 -532.18632 -532.18632 12287.278 -2469.5295 5834.7288 33496.634 -532.18632 0 55200 -532.18653 -532.18653 -329096.64 -182367.27 -83191.523 -721731.12 -532.18653 0 55300 -532.18666 -532.18666 -21542.797 -10964.109 -12514.733 -41149.549 -532.18666 0 55400 -532.18671 -532.18671 -18378.052 -13887.29 -6954.8405 -34292.025 -532.18671 0 55500 -532.19031 -532.19031 6463.0617 -9479.9068 9281.0395 19588.052 -532.19031 0 55557 -532.1904 -532.1904 -19594.847 -17174.044 -3695.5074 -37914.989 -532.1904 0 Loop time of 3.86775 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 = max force evaluations Energy initial, next-to-last, final = -532.18626722 -532.190394378 -532.190395435 Force two-norm initial, final = 10.7339 38.5145 Force max component initial, final = 7.2152 30.221 Final line search alpha, max atom move = 1.59379e-08 4.81659e-07 Iterations, force evaluations = 502 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0389 | 3.0389 | 3.0389 | 0.0 | 78.57 Neigh | 0.27498 | 0.27498 | 0.27498 | 0.0 | 7.11 Comm | 0.14325 | 0.14325 | 0.14325 | 0.0 | 3.70 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.00 Modify | 0.0051537 | 0.0051537 | 0.0051537 | 0.0 | 0.13 Other | | 0.4053 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 663 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55557 -532.19569 -532.19569 -19660.399 -17238.166 -3761.5052 -37981.526 -532.19569 0 55600 -532.19581 -532.19581 -22366.651 -13698.935 -9545.4539 -43855.565 -532.19581 0 55700 -532.19765 -532.19765 -21762.436 -10701.304 -11732.396 -42853.608 -532.19765 0 55800 -532.20087 -532.20087 -4278.7039 -2204.5577 -5721.8564 -4909.6977 -532.20087 0 55900 -532.20114 -532.20114 -5756.5267 -593.32723 -8523.6821 -8152.5707 -532.20114 0 56000 -532.2013 -532.2013 -21212.249 -13947.63 -7167.1519 -42521.967 -532.2013 0 56059 -532.20146 -532.20146 -19177.432 -5003.3544 -14682.198 -37846.742 -532.20146 0 Loop time of 4.03256 on 1 procs for 502 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -532.195687386 -532.201461876 -532.201461876 Force two-norm initial, final = 38.58 32.9279 Force max component initial, final = 30.2742 30.1545 Final line search alpha, max atom move = 4.04746e-08 1.22049e-06 Iterations, force evaluations = 502 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1437 | 3.1437 | 3.1437 | 0.0 | 77.96 Neigh | 0.32233 | 0.32233 | 0.32233 | 0.0 | 7.99 Comm | 0.15281 | 0.15281 | 0.15281 | 0.0 | 3.79 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.0052645 | 0.0052645 | 0.0052645 | 0.0 | 0.13 Other | | 0.4084 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 759 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56059 -532.20712 -532.20712 -19241.73 -5064.0277 -14749.229 -37911.935 -532.20712 0 56100 -532.20731 -532.20731 2867.792 25893.839 -28622.392 11331.929 -532.20731 0 56200 -532.20741 -532.20741 -21476.988 -10369.882 -11039.084 -43021.997 -532.20741 0 56300 -532.20769 -532.20769 -54374.075 -27104.562 -20171.446 -115846.22 -532.20769 0 56351 -532.20769 -532.20769 -17999.096 -12951.342 -5543.2587 -35502.686 -532.20769 0 Loop time of 2.32259 on 1 procs for 292 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -532.207115276 -532.207693016 -532.207693016 Force two-norm initial, final = 32.9985 35.678 Force max component initial, final = 30.2064 28.2857 Final line search alpha, max atom move = 4.31561e-08 1.2207e-06 Iterations, force evaluations = 292 5867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7943 | 1.7943 | 1.7943 | 0.0 | 77.25 Neigh | 0.19712 | 0.19712 | 0.19712 | 0.0 | 8.49 Comm | 0.087644 | 0.087644 | 0.087644 | 0.0 | 3.77 Output | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Modify | 0.0032284 | 0.0032284 | 0.0032284 | 0.0 | 0.14 Other | | 0.2402 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 476 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56351 -532.21366 -532.21366 -18062.02 -13006.585 -5611.8586 -35567.616 -532.21366 0 56400 -532.21367 -532.21367 -5924.3775 -2861.3576 -6297.5036 -8614.2714 -532.21367 0 56500 -532.21374 -532.21374 -46663.5 -22660.866 -18609.492 -98720.142 -532.21374 0 56600 -532.21378 -532.21378 -21692.915 -11318.647 -10231.553 -43528.544 -532.21378 0 56700 -532.21383 -532.21383 -24052.385 -13234.219 -10145.87 -48777.067 -532.21383 0 56800 -532.21386 -532.21386 -21401.413 -10135.93 -11196.087 -42872.222 -532.21386 0 56842 -532.21394 -532.21394 -21024.1 -9129.5806 -11912.358 -42030.363 -532.21394 0 Loop time of 4.08277 on 1 procs for 491 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -532.213656787 -532.213935104 -532.213935104 Force two-norm initial, final = 35.7382 35.8873 Force max component initial, final = 28.3374 33.4858 Final line search alpha, max atom move = 3.64542e-08 1.2207e-06 Iterations, force evaluations = 491 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1611 | 3.1611 | 3.1611 | 0.0 | 77.42 Neigh | 0.32854 | 0.32854 | 0.32854 | 0.0 | 8.05 Comm | 0.15106 | 0.15106 | 0.15106 | 0.0 | 3.70 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.0054824 | 0.0054824 | 0.0054824 | 0.0 | 0.13 Other | | 0.4365 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 784 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56842 -532.22017 -532.22017 -21085.136 -9178.6068 -11981.85 -42094.952 -532.22017 0 56900 -532.22019 -532.22019 2568.061 -275.52078 -2158.7374 10138.441 -532.22019 0 57000 -532.22026 -532.22026 -56494.009 -30578.161 -18374.843 -120529.02 -532.22026 0 57100 -532.22031 -532.22031 -21233.162 -9636.4605 -11602.157 -42460.868 -532.22031 0 57200 -532.22211 -532.22211 -34914.57 -16939.893 -14704.98 -73098.836 -532.22211 0 57300 -532.22214 -532.22214 -20958.738 -14560.065 -5957.1676 -42358.982 -532.22214 0 57339 -532.22216 -532.22216 -33698.584 -16841.3 -13823.25 -70431.203 -532.22216 0 Loop time of 4.02456 on 1 procs for 497 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -532.220172169 -532.222156218 -532.222156989 Force two-norm initial, final = 35.9578 59.1051 Force max component initial, final = 33.5373 56.1057 Final line search alpha, max atom move = 1.23528e-07 6.93062e-06 Iterations, force evaluations = 497 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1357 | 3.1357 | 3.1357 | 0.0 | 77.92 Neigh | 0.30431 | 0.30431 | 0.30431 | 0.0 | 7.56 Comm | 0.14595 | 0.14595 | 0.14595 | 0.0 | 3.63 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.00 Modify | 0.0052068 | 0.0052068 | 0.0052068 | 0.0 | 0.13 Other | | 0.4333 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 735 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57339 -532.22863 -532.22863 -33757.106 -16882.834 -13893.65 -70494.835 -532.22863 0 57400 -532.22897 -532.22897 -20139.634 -15406.994 -4429.387 -40582.519 -532.22897 0 57500 -532.23016 -532.23016 -13701.373 -7819.6753 -6805.3215 -26479.123 -532.23016 0 57600 -532.23017 -532.23017 -11780.749 -12830.334 -136.98577 -22374.926 -532.23017 0 57700 -532.23025 -532.23025 -5800.649 -12554.804 4375.2992 -9222.4424 -532.23025 0 57800 -532.23031 -532.23031 -20178.499 -7592.2844 -12226.408 -40716.805 -532.23031 0 57840 -532.23142 -532.23142 -59282.839 -28986.144 -21390.37 -127472 -532.23142 0 Loop time of 3.99259 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -532.228633801 -532.231419358 -532.231419772 Force two-norm initial, final = 59.1704 106.159 Force max component initial, final = 56.1561 101.527 Final line search alpha, max atom move = 1.71525e-07 1.74143e-05 Iterations, force evaluations = 501 10003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0838 | 3.0838 | 3.0838 | 0.0 | 77.24 Neigh | 0.33414 | 0.33414 | 0.33414 | 0.0 | 8.37 Comm | 0.15105 | 0.15105 | 0.15105 | 0.0 | 3.78 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.0053971 | 0.0053971 | 0.0053971 | 0.0 | 0.14 Other | | 0.4181 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 807 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 : 57840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57840 -532.2381 -532.2381 -59338.211 -29019.469 -21461.386 -127533.78 -532.2381 0 57858 -532.2381 -532.2381 -21411.052 -11174.401 -9387.8171 -43670.936 -532.2381 0 Loop time of 0.155676 on 1 procs for 18 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 = -532.238095103 -532.23809912 -532.23809912 Force two-norm initial, final = 106.219 37.2791 Force max component initial, final = 101.575 34.7819 Final line search alpha, max atom move = 3.50959e-08 1.2207e-06 Iterations, force evaluations = 18 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11845 | 0.11845 | 0.11845 | 0.0 | 76.08 Neigh | 0.01444 | 0.01444 | 0.01444 | 0.0 | 9.28 Comm | 0.0060561 | 0.0060561 | 0.0060561 | 0.0 | 3.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.13 Other | | 0.01653 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 34 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 : 57858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57858 -532.24491 -532.24491 -21464.221 -11199.732 -9459.7244 -43733.208 -532.24491 0 57900 -532.24492 -532.24492 -54567.371 -27232.834 -19524.951 -116944.33 -532.24492 0 58000 -532.24498 -532.24498 -70138.011 -31674.063 -27431.696 -151308.27 -532.24498 0 58100 -532.24509 -532.24509 -12371.838 -51.652492 -13584.113 -23479.748 -532.24509 0 58200 -532.24516 -532.24516 -15482.669 -1988.1272 -14075.624 -30384.255 -532.24516 0 58300 -532.24519 -532.24519 -21193.071 -10072.571 -10347.927 -43158.716 -532.24519 0 58357 -532.24529 -532.24529 -45671.212 -22436.465 -17252.058 -97325.113 -532.24529 0 Loop time of 3.88494 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -532.244913772 -532.24529166 -532.24529203 Force two-norm initial, final = 37.342 81.1812 Force max component initial, final = 34.8315 77.5133 Final line search alpha, max atom move = 3.00664e-07 2.33055e-05 Iterations, force evaluations = 499 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0118 | 3.0118 | 3.0118 | 0.0 | 77.53 Neigh | 0.32033 | 0.32033 | 0.32033 | 0.0 | 8.25 Comm | 0.14608 | 0.14608 | 0.14608 | 0.0 | 3.76 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.0053599 | 0.0053599 | 0.0053599 | 0.0 | 0.14 Other | | 0.4013 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 790 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 : 58357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58357 -532.2522 -532.2522 -45721.039 -22453.308 -17324.334 -97385.476 -532.2522 0 58400 -532.25228 -532.25228 -21171.717 -9955.4021 -10466.877 -43092.873 -532.25228 0 58449 -532.25234 -532.25234 -20971.138 -8673.5991 -11604.131 -42635.684 -532.25234 0 Loop time of 0.729105 on 1 procs for 92 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -532.252197805 -532.252336179 -532.252336179 Force two-norm initial, final = 81.2392 36.2457 Force max component initial, final = 77.5612 33.9563 Final line search alpha, max atom move = 3.59493e-08 1.2207e-06 Iterations, force evaluations = 92 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56764 | 0.56764 | 0.56764 | 0.0 | 77.85 Neigh | 0.058012 | 0.058012 | 0.058012 | 0.0 | 7.96 Comm | 0.027099 | 0.027099 | 0.027099 | 0.0 | 3.72 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.14 Other | | 0.07533 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 141 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 : 58449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58449 -532.25928 -532.25928 -21018.416 -8682.4348 -11676.952 -42695.861 -532.25928 0 58500 -532.25931 -532.25931 -3953.2747 2876.9861 -9871.4129 -4865.3975 -532.25931 0 58518 -532.25931 -532.25931 -20960.427 -9333.1343 -10965.076 -42583.071 -532.25931 0 Loop time of 0.566198 on 1 procs for 69 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -532.259280734 -532.259311597 -532.259311597 Force two-norm initial, final = 36.3071 36.1407 Force max component initial, final = 34.0042 33.9143 Final line search alpha, max atom move = 3.59934e-08 1.22069e-06 Iterations, force evaluations = 69 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43771 | 0.43771 | 0.43771 | 0.0 | 77.31 Neigh | 0.048427 | 0.048427 | 0.048427 | 0.0 | 8.55 Comm | 0.021142 | 0.021142 | 0.021142 | 0.0 | 3.73 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.12 Other | | 0.0582 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 118 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 : 58518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58518 -532.26624 -532.26624 -21004.807 -9333.9862 -11038.282 -42642.152 -532.26624 0 58600 -533.97445 -533.97445 -12088.39 -6043.7094 -7206.8693 -23014.591 -533.97445 0 58700 -533.97457 -533.97457 -17327.466 -18590.005 1577.8882 -34970.281 -533.97457 0 58800 -533.97465 -533.97465 -26341.086 -18164.036 -6067.3263 -54791.897 -533.97465 0 58900 -533.9794 -533.9794 -234356.34 -33270.31 -155967.19 -513831.52 -533.9794 0 58947 -533.97959 -533.97959 -55426.48 -98704.567 54941.047 -122515.92 -533.97959 0 Loop time of 3.14309 on 1 procs for 429 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -532.266242171 -533.979591606 -533.979591606 Force two-norm initial, final = 36.1992 153.682 Force max component initial, final = 33.9613 97.4745 Final line search alpha, max atom move = 2.50466e-08 2.44141e-06 Iterations, force evaluations = 429 8180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4914 | 2.4914 | 2.4914 | 0.0 | 79.27 Neigh | 0.20111 | 0.20111 | 0.20111 | 0.0 | 6.40 Comm | 0.11581 | 0.11581 | 0.11581 | 0.0 | 3.68 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.0043521 | 0.0043521 | 0.0043521 | 0.0 | 0.14 Other | | 0.3304 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 502 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 : 58947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58947 -528.78295 -528.78295 29511579 92720.96 23665118 64776899 -528.78295 0 59000 -533.98409 -533.98409 -55683.813 -94980.649 50397.121 -122467.91 -533.98409 0 59100 -533.98422 -533.98422 -31656.866 -15264.639 -11902.99 -67802.968 -533.98422 0 59200 -533.98438 -533.98438 -19674.941 -9011.398 -8689.9862 -41323.439 -533.98438 0 59300 -533.98458 -533.98458 -3390.1058 -2251.796 -2536.426 -5382.0954 -533.98458 0 59400 -533.98472 -533.98472 12307.978 7190.5479 356.28568 29377.101 -533.98472 0 59463 -533.98475 -533.98475 11806.923 -15918.982 23736.191 27603.561 -533.98475 0 Loop time of 3.74036 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.782952502 -533.984746698 -533.984747811 Force two-norm initial, final = 57652.4 43.6329 Force max component initial, final = 51535.9 21.9608 Final line search alpha, max atom move = 5.31047e-08 1.16622e-06 Iterations, force evaluations = 516 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9837 | 2.9837 | 2.9837 | 0.0 | 79.77 Neigh | 0.25827 | 0.25827 | 0.25827 | 0.0 | 6.90 Comm | 0.13249 | 0.13249 | 0.13249 | 0.0 | 3.54 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.0048833 | 0.0048833 | 0.0048833 | 0.0 | 0.13 Other | | 0.3609 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 680 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 : 59463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59463 -529.41985 -529.41985 28747496 148369.43 22970812 63123307 -529.41985 0 59500 -533.98925 -533.98925 -72711.274 -32679.894 -26643.299 -158810.63 -533.98925 0 59600 -533.98931 -533.98931 -3184.7882 -7937.4818 3317.7686 -4934.6513 -533.98931 0 59700 -533.98941 -533.98941 -17831.864 -5173.7969 -11166.997 -37154.798 -533.98941 0 59800 -533.98943 -533.98943 3402.2051 7257.7717 -6916.454 9865.2977 -533.98943 0 59900 -533.98948 -533.98948 16669.464 9296.8334 1635.2138 39076.345 -533.98948 0 59992 -533.98963 -533.98963 -32041.046 -15293.482 -12108.337 -68721.32 -533.98963 0 Loop time of 3.83464 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -529.419850289 -533.989629507 -533.989629723 Force two-norm initial, final = 56135 57.2826 Force max component initial, final = 50222 54.6758 Final line search alpha, max atom move = 7.67651e-07 4.19719e-05 Iterations, force evaluations = 529 10021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0203 | 3.0203 | 3.0203 | 0.0 | 78.76 Neigh | 0.27115 | 0.27115 | 0.27115 | 0.0 | 7.07 Comm | 0.14108 | 0.14108 | 0.14108 | 0.0 | 3.68 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.0052304 | 0.0052304 | 0.0052304 | 0.0 | 0.14 Other | | 0.3968 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 688 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 : 59992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59992 -530.02861 -530.02861 27561580 122290.81 22024852 60537597 -530.02861 0 60000 -533.81208 -533.81208 697796.57 -1166417.5 1773224.1 1486583.1 -533.81208 0 60100 -533.99398 -533.99398 -39827.439 -32070.887 -1691.829 -85719.602 -533.99398 0 60200 -533.99413 -533.99413 -18255.744 -17409.07 955.89721 -38314.059 -533.99413 0 60300 -533.99472 -533.99472 -19533.849 -7965.8898 -9565.3009 -41070.357 -533.99472 0 60400 -533.99584 -533.99584 -36144.928 -38146.438 8303.1307 -78591.477 -533.99584 0 60500 -533.99589 -533.99589 688.43994 -190.92897 -1121.225 3377.4738 -533.99589 0 60524 -533.99589 -533.99589 -21906.695 -8872.6736 -10320.68 -46526.73 -533.99589 0 Loop time of 3.86983 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 = max force evaluations Energy initial, next-to-last, final = -530.028610246 -533.995892551 -533.995892875 Force two-norm initial, final = 53837.9 38.8969 Force max component initial, final = 48166.8 37.0155 Final line search alpha, max atom move = 3.14947e-07 1.16579e-05 Iterations, force evaluations = 532 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9813 | 2.9813 | 2.9813 | 0.0 | 77.04 Neigh | 0.3528 | 0.3528 | 0.3528 | 0.0 | 9.12 Comm | 0.14347 | 0.14347 | 0.14347 | 0.0 | 3.71 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.0050759 | 0.0050759 | 0.0050759 | 0.0 | 0.13 Other | | 0.3871 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 836 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 : 60524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60524 -530.60132 -530.60132 26134366 103442.98 20876293 57423363 -530.60132 0 60600 -534.00029 -534.00029 -19001.802 -6527.0897 -10458.658 -40019.658 -534.00029 0 60666 -534.00036 -534.00036 -16859.068 -19462.061 4497.8862 -35613.03 -534.00036 0 Loop time of 0.885501 on 1 procs for 142 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.601318474 -534.000362319 -534.000362319 Force two-norm initial, final = 51058.7 37.4979 Force max component initial, final = 45686.4 28.3343 Final line search alpha, max atom move = 4.30821e-08 1.2207e-06 Iterations, force evaluations = 142 2557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69771 | 0.69771 | 0.69771 | 0.0 | 78.79 Neigh | 0.066808 | 0.066808 | 0.066808 | 0.0 | 7.54 Comm | 0.032516 | 0.032516 | 0.032516 | 0.0 | 3.67 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 0.13 Other | | 0.0873 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 181 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 : 60666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60666 -531.13702 -531.13702 24410592 69348.551 19513374 53649052 -531.13702 0 60700 -533.89847 -533.89847 -4478111.9 -3885577.2 407567.44 -9956325.9 -533.89847 0 60800 -534.00461 -534.00461 -4902.0605 -1094.8098 -4848.3453 -8763.0263 -534.00461 0 60900 -534.00523 -534.00523 -10067.821 -9306.6411 -452.26213 -20444.56 -534.00523 0 61000 -534.00526 -534.00526 -11610.702 -7832.4121 -3160.3709 -23839.322 -534.00526 0 61100 -534.0053 -534.0053 -2673.8267 -3534.6371 -419.56845 -4067.2745 -534.0053 0 61200 -534.01123 -534.01123 -14037.071 -20664.069 9008.1926 -30455.336 -534.01123 0 61213 -534.01124 -534.01124 -925.05495 408.00387 -2115.4982 -1067.6706 -534.01124 0 Loop time of 3.70454 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.137016141 -534.01123701 -534.01123722 Force two-norm initial, final = 47709 5.86552 Force max component initial, final = 42685.7 3.2136 Final line search alpha, max atom move = 2.99365e-08 9.62039e-08 Iterations, force evaluations = 547 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8988 | 2.8988 | 2.8988 | 0.0 | 78.25 Neigh | 0.29232 | 0.29232 | 0.29232 | 0.0 | 7.89 Comm | 0.13627 | 0.13627 | 0.13627 | 0.0 | 3.68 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.00 Modify | 0.0048704 | 0.0048704 | 0.0048704 | 0.0 | 0.13 Other | | 0.3722 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 753 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 : 61213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61213 -531.64151 -531.64151 22426510 69138.217 17895112 49315279 -531.64151 0 61300 -534.01337 -534.01337 -1423149.7 -828368.8 -289633.73 -3151446.5 -534.01337 0 61400 -534.01545 -534.01545 -15260.025 -1991.4402 -11102.894 -32685.742 -534.01545 0 61500 -534.01635 -534.01635 504.24918 3506.4527 -4082.1429 2088.4377 -534.01635 0 61600 -534.01648 -534.01648 -18373.677 -6066.2282 -9377.0907 -39677.711 -534.01648 0 61662 -534.01649 -534.01649 -17848.506 -6263.2237 -8760.3532 -38521.941 -534.01649 0 Loop time of 3.07813 on 1 procs for 449 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.641514549 -534.016492226 -534.016492226 Force two-norm initial, final = 43824.1 32.3879 Force max component initial, final = 39224.9 30.6392 Final line search alpha, max atom move = 3.98412e-08 1.2207e-06 Iterations, force evaluations = 449 8258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3831 | 2.3831 | 2.3831 | 0.0 | 77.42 Neigh | 0.27252 | 0.27252 | 0.27252 | 0.0 | 8.85 Comm | 0.11418 | 0.11418 | 0.11418 | 0.0 | 3.71 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.0040689 | 0.0040689 | 0.0040689 | 0.0 | 0.13 Other | | 0.3042 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 719 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 : 61662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61662 -532.09562 -532.09562 20120367 44684.078 16061192 44255226 -532.09562 0 61700 -534.00604 -534.00604 -786911.72 130016.75 -760318.14 -1730433.8 -534.00604 0 61800 -534.02044 -534.02044 181.15364 3170.6754 -4046.5841 1419.3696 -534.02044 0 61900 -534.02051 -534.02051 -35878.965 -17734.65 -11463.87 -78438.376 -534.02051 0 62000 -534.02057 -534.02057 3727.1226 -5700.0718 7880.7242 9000.7155 -534.02057 0 62100 -534.02061 -534.02061 -17291.693 -19034.896 4740.7025 -37580.887 -534.02061 0 62199 -534.02119 -534.02119 -6102.8125 6362.9324 -12285.753 -12385.617 -534.02119 0 Loop time of 4.13821 on 1 procs for 537 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -532.09561999 -534.02119254 -534.021192677 Force two-norm initial, final = 39330.2 20.0008 Force max component initial, final = 35200.1 9.85125 Final line search alpha, max atom move = 5.50334e-08 5.42148e-07 Iterations, force evaluations = 537 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.262 | 3.262 | 3.262 | 0.0 | 78.83 Neigh | 0.31445 | 0.31445 | 0.31445 | 0.0 | 7.60 Comm | 0.13881 | 0.13881 | 0.13881 | 0.0 | 3.35 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.0050514 | 0.0050514 | 0.0050514 | 0.0 | 0.12 Other | | 0.4178 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 728 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 : 62199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62199 -534.32161 -534.32161 23475360 3878465.7 15217741 51329873 -534.32161 0 62200 -534.61991 -534.61991 -10332507 -12311640 4625727.8 -23311607 -534.61991 0 62300 -536.09224 -536.09224 -16744.61 -11729.669 -3650.9659 -34853.197 -536.09224 0 62400 -536.09318 -536.09318 -152047.94 -75028.301 -46742.627 -334372.9 -536.09318 0 62500 -536.09323 -536.09323 -46445.64 -23095.725 -15753.224 -100487.97 -536.09323 0 62600 -536.09333 -536.09333 169797.92 -20902.332 154510.53 375785.57 -536.09333 0 62700 -536.09687 -536.09687 -5171.6471 -3883.705 -1515.0208 -10116.215 -536.09687 0 62733 -536.09687 -536.09687 -2505.8981 1835.5573 -5142.3219 -4210.9297 -536.09687 0 Loop time of 3.87057 on 1 procs for 534 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -534.321613129 -536.096873127 -536.096873194 Force two-norm initial, final = 44107.8 7.38173 Force max component initial, final = 40827.6 4.09031 Final line search alpha, max atom move = 3.97571e-08 1.62619e-07 Iterations, force evaluations = 534 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.071 | 3.071 | 3.071 | 0.0 | 79.34 Neigh | 0.30817 | 0.30817 | 0.30817 | 0.0 | 7.96 Comm | 0.13008 | 0.13008 | 0.13008 | 0.0 | 3.36 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.00 Modify | 0.0046186 | 0.0046186 | 0.0046186 | 0.0 | 0.12 Other | | 0.3566 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 785 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 : 62733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62733 -533.87002 -533.87002 24217096 5866170.6 13907493 52877626 -533.87002 0 62800 -536.05356 -536.05356 -58575.185 -64951.048 22992.601 -133767.11 -536.05356 0 62900 -536.05384 -536.05384 -2872.7332 -2442.3485 -2083.6451 -4092.206 -536.05384 0 63000 -536.05389 -536.05389 -2892.4651 -4551.7296 23.191922 -4148.8577 -536.05389 0 63025 -536.05392 -536.05392 -15333.27 -24255.576 9796.5534 -31540.788 -536.05392 0 Loop time of 2.99677 on 1 procs for 292 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -533.870024189 -536.053917914 -536.053917914 Force two-norm initial, final = 44976.6 41.4111 Force max component initial, final = 42048.5 25.0821 Final line search alpha, max atom move = 4.86683e-08 1.2207e-06 Iterations, force evaluations = 292 5575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3258 | 2.3258 | 2.3258 | 0.0 | 77.61 Neigh | 0.2156 | 0.2156 | 0.2156 | 0.0 | 7.19 Comm | 0.13446 | 0.13446 | 0.13446 | 0.0 | 4.49 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.0027697 | 0.0027697 | 0.0027697 | 0.0 | 0.09 Other | | 0.3181 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 429 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63025 -533.14434 -533.14434 12863290 -3120.6543 10279070 28313920 -533.14434 0 63100 -534.03516 -534.03516 -17794.274 -18618.975 4671.5998 -39435.447 -534.03516 0 63200 -534.0352 -534.0352 -2130.8942 389.32555 -2269.6273 -4512.3807 -534.0352 0 63300 -534.03545 -534.03545 -10405.117 -21269.395 13290.125 -23236.081 -534.03545 0 63312 -534.03545 -534.03545 -19047.254 -8995.0602 -6171.4205 -41975.28 -534.03545 0 Loop time of 3.32087 on 1 procs for 287 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -533.144335165 -534.0354512 -534.0354512 Force two-norm initial, final = 25162.8 35.0862 Force max component initial, final = 22516.7 33.3812 Final line search alpha, max atom move = 3.65686e-08 1.2207e-06 Iterations, force evaluations = 287 5651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6327 | 2.6327 | 2.6327 | 0.0 | 79.28 Neigh | 0.23561 | 0.23561 | 0.23561 | 0.0 | 7.09 Comm | 0.092398 | 0.092398 | 0.092398 | 0.0 | 2.78 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.0028884 | 0.0028884 | 0.0028884 | 0.0 | 0.09 Other | | 0.3572 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 398 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 : 63312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63312 -533.39742 -533.39742 10656009 -277.4835 8509441.6 23458862 -533.39742 0 63400 -534.03815 -534.03815 -10521.592 -19128.614 10896.043 -23332.204 -534.03815 0 63500 -534.0382 -534.0382 -19018.714 -12622.525 -2541.6693 -41891.947 -534.0382 0 63600 -534.03942 -534.03942 -12140.497 -22162.723 12752.988 -27011.754 -534.03942 0 63700 -534.03946 -534.03946 913.69156 209.40482 294.73211 2236.9377 -534.03946 0 63800 -534.03951 -534.03951 275.11057 1361.7412 -1391.9354 855.52581 -534.03951 0 63816 -534.03951 -534.03951 -18419.196 -16501.664 1955.8225 -40711.747 -534.03951 0 Loop time of 3.94892 on 1 procs for 504 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -533.397416167 -534.039509709 -534.039509709 Force two-norm initial, final = 20846.2 38.1281 Force max component initial, final = 18656.2 32.3765 Final line search alpha, max atom move = 3.76834e-08 1.22006e-06 Iterations, force evaluations = 504 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0762 | 3.0762 | 3.0762 | 0.0 | 77.90 Neigh | 0.3095 | 0.3095 | 0.3095 | 0.0 | 7.84 Comm | 0.16454 | 0.16454 | 0.16454 | 0.0 | 4.17 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.020623 | 0.020623 | 0.020623 | 0.0 | 0.52 Other | | 0.3779 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 665 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 : 63816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63816 -533.15172 -533.15172 6874928 -1133890.7 6578715.6 15179959 -533.15172 0 63900 -534.17479 -534.17479 268258.73 -83821.856 285153.68 603444.35 -534.17479 0 64000 -534.18413 -534.18413 -48689.982 -15845.261 -26269.317 -103955.37 -534.18413 0 64100 -534.18483 -534.18483 -9055.0684 -19152.085 11573.82 -19586.94 -534.18483 0 64200 -534.18485 -534.18485 -12594.203 -3378.226 -7227.9622 -27176.422 -534.18485 0 64300 -534.1849 -534.1849 -18663.94 -7509.0567 -7440.2126 -41042.549 -534.1849 0 64353 -534.1849 -534.1849 -26715.739 -11534.104 -9754.3148 -58858.799 -534.1849 0 Loop time of 3.78628 on 1 procs for 537 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -533.151720462 -534.184902974 -534.184903109 Force two-norm initial, final = 14021.1 48.7217 Force max component initial, final = 12072.1 46.8058 Final line search alpha, max atom move = 4.61869e-07 2.16181e-05 Iterations, force evaluations = 537 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9497 | 2.9497 | 2.9497 | 0.0 | 77.91 Neigh | 0.31534 | 0.31534 | 0.31534 | 0.0 | 8.33 Comm | 0.13992 | 0.13992 | 0.13992 | 0.0 | 3.70 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.0048828 | 0.0048828 | 0.0048828 | 0.0 | 0.13 Other | | 0.3763 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 807 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64353 -535.84207 -535.84207 7496452.1 531137.71 5464613.4 16493605 -535.84207 0 64400 -536.12039 -536.12039 30545.235 -32280.358 52434.99 71481.074 -536.12039 0 64500 -536.12066 -536.12066 -15792.688 -647.34858 -13050.132 -33680.582 -536.12066 0 64600 -536.12069 -536.12069 -1290.5069 -1348.3441 -619.63839 -1903.5383 -536.12069 0 64700 -536.122 -536.122 -23366.639 -10263.983 -8963.405 -50872.528 -536.122 0 64800 -536.12207 -536.12207 -35631.901 -27921.626 -747.91624 -78226.16 -536.12207 0 64874 -536.12211 -536.12211 289.23999 848.6737 -1439.3907 1458.437 -536.12211 0 Loop time of 3.7423 on 1 procs for 521 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -535.842070389 -536.122108274 -536.122108291 Force two-norm initial, final = 14464.4 5.93639 Force max component initial, final = 13116 2.61097 Final line search alpha, max atom move = 1.91195e-07 4.99204e-07 Iterations, force evaluations = 521 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9324 | 2.9324 | 2.9324 | 0.0 | 78.36 Neigh | 0.29165 | 0.29165 | 0.29165 | 0.0 | 7.79 Comm | 0.13967 | 0.13967 | 0.13967 | 0.0 | 3.73 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.00 Modify | 0.0050135 | 0.0050135 | 0.0050135 | 0.0 | 0.13 Other | | 0.3734 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 754 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 : 64874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64874 -533.88977 -533.88977 4902223.5 5705.9454 3905371.7 10795593 -533.88977 0 64900 -534.04388 -534.04388 -1207079.8 -443179.52 -509741.93 -2668317.9 -534.04388 0 65000 -534.04538 -534.04538 13636.519 3353.8089 7645.4993 29910.25 -534.04538 0 65100 -534.04541 -534.04541 -16347.887 -3126.7064 -9655.8673 -36261.086 -534.04541 0 65200 -534.04547 -534.04547 -17510.567 -5207.4381 -8455.0803 -38869.183 -534.04547 0 65300 -534.04631 -534.04631 1609.132 -1121.5713 2631.8431 3317.1242 -534.04631 0 65387 -534.04636 -534.04636 -3960.0646 -325.12182 -2629.5378 -8925.5342 -534.04636 0 Loop time of 3.68207 on 1 procs for 513 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -533.889766763 -534.04635892 -534.046359112 Force two-norm initial, final = 9587.2 9.80798 Force max component initial, final = 8584.42 7.09742 Final line search alpha, max atom move = 1.92089e-08 1.36333e-07 Iterations, force evaluations = 513 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8899 | 2.8899 | 2.8899 | 0.0 | 78.49 Neigh | 0.28646 | 0.28646 | 0.28646 | 0.0 | 7.78 Comm | 0.13523 | 0.13523 | 0.13523 | 0.0 | 3.67 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.0049248 | 0.0049248 | 0.0049248 | 0.0 | 0.13 Other | | 0.3654 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 743 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 : 65387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65387 -533.9767 -533.9767 3205904.3 -1855.4444 2559136.1 7060432.1 -533.9767 0 65400 -534.04004 -534.04004 -2025115.6 -968700.75 -625147.41 -4481498.8 -534.04004 0 65451 -534.04684 -534.04684 -15622.021 -3205.9072 -9067.3031 -34592.853 -534.04684 0 Loop time of 0.42048 on 1 procs for 64 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -533.976703982 -534.046835371 -534.046835371 Force two-norm initial, final = 6272.89 29.1685 Force max component initial, final = 5614.31 27.5076 Final line search alpha, max atom move = 4.43769e-08 1.2207e-06 Iterations, force evaluations = 64 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33676 | 0.33676 | 0.33676 | 0.0 | 80.09 Neigh | 0.025394 | 0.025394 | 0.025394 | 0.0 | 6.04 Comm | 0.014947 | 0.014947 | 0.014947 | 0.0 | 3.55 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.13 Other | | 0.04282 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 69 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 : 65451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65451 -534.02765 -534.02765 1629831.5 -3097.4339 1303167.4 3589424.7 -534.02765 0 65500 -534.04685 -534.04685 -3899.0546 4445.1045 -7530.1368 -8612.1315 -534.04685 0 65600 -534.0469 -534.0469 -10536.348 -2134.7208 -6102.2378 -23372.084 -534.0469 0 65700 -534.04695 -534.04695 -1342.1465 1045.8163 -2018.2572 -3053.9987 -534.04695 0 65762 -534.04699 -534.04699 -15434.341 -1880.5238 -10270.499 -34152 -534.04699 0 Loop time of 2.2246 on 1 procs for 311 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 = -534.027650903 -534.046988708 -534.046988708 Force two-norm initial, final = 3191.06 28.835 Force max component initial, final = 2854.26 27.1572 Final line search alpha, max atom move = 4.49494e-08 1.2207e-06 Iterations, force evaluations = 311 6176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7646 | 1.7646 | 1.7646 | 0.0 | 79.32 Neigh | 0.15359 | 0.15359 | 0.15359 | 0.0 | 6.90 Comm | 0.080969 | 0.080969 | 0.080969 | 0.0 | 3.64 Output | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.00 Modify | 0.003042 | 0.003042 | 0.003042 | 0.0 | 0.14 Other | | 0.2224 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 410 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 : 65762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65762 -534.04615 -534.04615 173563.97 -1808.7263 140389.93 382110.7 -534.04615 0 65800 -534.0464 -534.0464 12546.46 -817.67001 10976.534 27480.517 -534.0464 0 65900 -534.04659 -534.04659 -117316.45 -113004.83 22045.552 -260990.07 -534.04659 0 66000 -534.05901 -534.05901 -18606.735 -7936.4812 -6575.3551 -41308.37 -534.05901 0 66100 -534.06159 -534.06159 3718.8236 -9115.0882 12415.634 7855.9246 -534.06159 0 66200 -534.06803 -534.06803 5606.3276 5078.7966 -544.7587 12284.945 -534.06803 0 66280 -534.06805 -534.06805 5552.172 4375.1995 130.68856 12150.628 -534.06805 0 Loop time of 3.6702 on 1 procs for 518 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -534.046146391 -534.068048615 -534.068048704 Force two-norm initial, final = 342.785 11.7293 Force max component initial, final = 303.85 9.66168 Final line search alpha, max atom move = 8.65037e-07 8.35771e-06 Iterations, force evaluations = 518 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.894 | 2.894 | 2.894 | 0.0 | 78.85 Neigh | 0.26515 | 0.26515 | 0.26515 | 0.0 | 7.22 Comm | 0.13529 | 0.13529 | 0.13529 | 0.0 | 3.69 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.0049901 | 0.0049901 | 0.0049901 | 0.0 | 0.14 Other | | 0.3706 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 686 Dangerous builds = 13 All done Total wall time: 0:08:03 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (4.3111 2.48902 117.872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 2 1 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.7954 -514.7954 4206.9349 -138.51823 -138.51823 12897.841 -514.7954 0 100 -515.507 -515.507 -14.425402 91.656971 51.997456 -186.93063 -515.507 0 200 -515.52704 -515.52704 10.322603 -130.92688 166.09812 -4.2034332 -515.52704 0 300 -515.52848 -515.52848 10.289079 24.265521 6.9081192 -0.30640345 -515.52848 0 400 -515.52899 -515.52899 -10.879342 76.573359 -63.319492 -45.891895 -515.52899 0 500 -515.52906 -515.52906 -6.3373175 -7.7719744 -6.3640263 -4.8759516 -515.52906 0 600 -517.5755 -517.5755 1759.7929 152.73956 2378.9873 2747.6518 -517.5755 0 700 -517.57553 -517.57553 -24935.303 -59613.172 2349.5002 -17542.238 -517.57553 0 800 -517.57558 -517.57558 -5106.4655 -15123.208 2306.1831 -2502.3712 -517.57558 0 900 -517.57596 -517.57596 141926.75 314997.62 1815.5505 108967.08 -517.57596 0 961 -517.5763 -517.5763 -1366.8987 -5593.7634 1528.9203 -35.853063 -517.5763 0 Loop time of 3.33439 on 1 procs for 961 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 = -514.795400519 -517.576301523 -517.576301523 Force two-norm initial, final = 11.3308 4.83954 Force max component initial, final = 10.182 4.42835 Final line search alpha, max atom move = 2.75656e-07 1.2207e-06 Iterations, force evaluations = 961 9793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6504 | 2.6504 | 2.6504 | 0.0 | 79.49 Neigh | 0.20305 | 0.20305 | 0.20305 | 0.0 | 6.09 Comm | 0.12364 | 0.12364 | 0.12364 | 0.0 | 3.71 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3571 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 534 Dangerous builds = 238 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961 -515.64685 -515.64685 145.00384 384.07988 1110.9151 -1059.9834 -515.64685 0 1000 -516.04513 -516.04513 870.94672 -1941.801 793.08698 3761.5542 -516.04513 0 1100 -520.13193 -520.13193 -54837.131 -45088.54 -13886.415 -105536.44 -520.13193 0 1200 -520.13288 -520.13288 10620.229 -6757.8789 -778.04728 39396.612 -520.13288 0 1300 -520.13323 -520.13323 -39677.374 -36062.984 -10762.069 -72207.071 -520.13323 0 1400 -520.13507 -520.13507 -46298.668 -39663.519 -11924.546 -87307.938 -520.13507 0 1500 -520.13798 -520.13798 -194465.96 -125624.3 -41156.602 -416616.97 -520.13798 0 1600 -520.13883 -520.13883 -110479.38 -76530.23 -24376.585 -230531.31 -520.13883 0 1700 -520.13942 -520.13942 6268.6845 -8376.7573 -1095.168 28277.979 -520.13942 0 1800 -520.13958 -520.13958 -7863.0721 -16592.111 -3893.9348 -3103.1706 -520.13958 0 1900 -520.13988 -520.13988 -6534.921 -15774.042 -3604.6493 -226.07157 -520.13988 0 2000 -522.1321 -522.1321 -2491.9349 -5987.7653 -479.72395 -1008.3153 -522.1321 0 2100 -522.13224 -522.13224 -649.66216 3597.3418 -8798.101 3251.7727 -522.13224 0 2200 -522.1324 -522.1324 12195.073 1014.036 4094.0732 31477.111 -522.1324 0 2300 -522.13261 -522.13261 6107.676 2026.5785 -1741.4525 18037.902 -522.13261 0 2400 -522.1334 -522.1334 -32732.96 -25865.569 -3927.0056 -68406.306 -522.1334 0 2500 -522.13604 -522.13604 -1409.9296 1715.6146 -6733.0157 787.61248 -522.13604 0 2600 -522.13669 -522.13669 -21929.454 -51.898395 -21121.111 -44615.353 -522.13669 0 2700 -522.13693 -522.13693 -1680.7887 -12950.674 8213.5989 -305.29126 -522.13693 0 2800 -522.18102 -522.18102 -380.82692 5151.594 2696.9807 -8991.0555 -522.18102 0 2900 -522.18116 -522.18116 1417.7201 4302.9069 4921.2103 -4970.9569 -522.18116 0 3000 -522.18124 -522.18124 -468.6583 -7993.4091 15928.696 -9341.2616 -522.18124 0 3100 -522.18127 -522.18127 -29524.219 -2055.1425 -13068.203 -73449.313 -522.18127 0 3121 -522.18129 -522.18129 -26892.984 18153.329 -31603.408 -67228.874 -522.18129 0 Loop time of 17.7007 on 1 procs for 2160 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.64684684 -522.181291593 -522.181291593 Force two-norm initial, final = 2.25563 63.9042 Force max component initial, final = 0.897179 53.1144 Final line search alpha, max atom move = 4.5965e-08 2.44141e-06 Iterations, force evaluations = 2160 43305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.039 | 14.039 | 14.039 | 0.0 | 79.31 Neigh | 1.1131 | 1.1131 | 1.1131 | 0.0 | 6.29 Comm | 0.69196 | 0.69196 | 0.69196 | 0.0 | 3.91 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.857 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 2403 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 : 3121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3121 -522.02932 -522.02932 -26100.762 16935.811 -29585.173 -65652.924 -522.02932 0 3200 -526.01851 -526.01851 50397.904 18975.793 26566.943 105650.98 -526.01851 0 3300 -526.02454 -526.02454 25201.846 14862.276 6444.0525 54299.211 -526.02454 0 3400 -526.02482 -526.02482 30057.461 15660.905 10348.976 64162.501 -526.02482 0 3500 -526.02501 -526.02501 23198.313 14479.696 4888.3959 50226.847 -526.02501 0 3570 -526.02504 -526.02504 25921.234 14940.701 7065.6285 55757.374 -526.02504 0 Loop time of 3.58705 on 1 procs for 449 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -522.029315269 -526.02504012 -526.02504012 Force two-norm initial, final = 61.2213 45.6807 Force max component initial, final = 51.3829 43.8244 Final line search alpha, max atom move = 5.57088e-08 2.44141e-06 Iterations, force evaluations = 449 7917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6892 | 2.6892 | 2.6892 | 0.0 | 74.97 Neigh | 0.36668 | 0.36668 | 0.36668 | 0.0 | 10.22 Comm | 0.15818 | 0.15818 | 0.15818 | 0.0 | 4.41 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.00 Modify | 0.0041666 | 0.0041666 | 0.0041666 | 0.0 | 0.12 Other | | 0.3688 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 775 Dangerous builds = 24 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3570 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3570 -458.64557 -458.64557 -1.0089015e+08 -16826862 -80643112 -2.0520047e+08 -458.64557 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 3570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3570 -458.64557 -458.64557 -1.0089015e+08 -16826862 -80643112 -2.0520047e+08 -458.64557 0 3600 -519.74179 -519.74179 -93271.484 -20801.366 -74632.099 -184380.99 -519.74179 0 3700 -525.68832 -525.68832 -259818.89 -44697.522 -206845.31 -527913.84 -525.68832 0 3800 -525.71257 -525.71257 16999.014 1594.1844 13274.759 36128.097 -525.71257 0 3832 -525.71261 -525.71261 -9127.834 -2799.624 -7285.3173 -17298.561 -525.71261 0 Loop time of 3.53908 on 1 procs for 262 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -458.645574623 -525.712611555 -525.712611555 Force two-norm initial, final = 173494 16.9666 Force max component initial, final = 159661 13.4491 Final line search alpha, max atom move = 9.07644e-08 1.2207e-06 Iterations, force evaluations = 262 4911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.684 | 2.684 | 2.684 | 0.0 | 75.84 Neigh | 0.40883 | 0.40883 | 0.40883 | 0.0 | 11.55 Comm | 0.12967 | 0.12967 | 0.12967 | 0.0 | 3.66 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.0025434 | 0.0025434 | 0.0025434 | 0.0 | 0.07 Other | | 0.314 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 464 Dangerous builds = 8 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3832 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3832 -505.89182 -505.89182 -20462227 -3415803.2 -16162102 -41808775 -505.89182 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 3832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3832 -505.89182 -505.89182 -20462227 -3415803.2 -16162102 -41808775 -505.89182 0 3900 -526.72687 -526.72687 -270282.1 -19552.9 -229021.72 -562271.68 -526.72687 0 4000 -526.73915 -526.73915 25339.733 29367.507 9099.7222 37551.971 -526.73915 0 4100 -526.74336 -526.74336 -112742.18 6347.2337 -100947.41 -243626.35 -526.74336 0 4200 -526.77315 -526.77315 -10000.776 19023.391 -18095.16 -30930.56 -526.77315 0 4300 -526.77609 -526.77609 -85587.312 5977.9417 -78583.879 -184156 -526.77609 0 4400 -526.77741 -526.77741 -64428.009 9484.5712 -61278.462 -141490.14 -526.77741 0 4460 -526.78109 -526.78109 -3832.9315 18832.309 -12920.083 -17411.02 -526.78109 0 Loop time of 4.49623 on 1 procs for 628 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -505.89181933 -526.781075442 -526.781090971 Force two-norm initial, final = 36227.4 26.8739 Force max component initial, final = 32585.2 14.7584 Final line search alpha, max atom move = 5.98184e-08 8.82826e-07 Iterations, force evaluations = 628 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5597 | 3.5597 | 3.5597 | 0.0 | 79.17 Neigh | 0.29714 | 0.29714 | 0.29714 | 0.0 | 6.61 Comm | 0.14811 | 0.14811 | 0.14811 | 0.0 | 3.29 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.0053387 | 0.0053387 | 0.0053387 | 0.0 | 0.12 Other | | 0.4858 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 577 Dangerous builds = 5 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4460 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4460 -497.16435 -497.16435 -90719204 -14972576 -72348556 -1.8483648e+08 -497.16435 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 4460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4460 -497.16435 -497.16435 -90719204 -14972576 -72348556 -1.8483648e+08 -497.16435 0 4500 -517.64949 -517.64949 281.12554 -311.123 -796.35412 1950.8537 -517.64949 0 4600 -517.64953 -517.64953 636.68355 -68.064691 -655.84379 2633.9591 -517.64953 0 4700 -517.6602 -517.6602 211421.85 119751.75 40444.574 474069.24 -517.6602 0 4800 -517.66178 -517.66178 7743.9517 4505.7945 1487.3249 17238.736 -517.66178 0 4900 -517.66191 -517.66191 1021.4903 215.41777 -309.38232 3158.4354 -517.66191 0 4945 -517.66191 -517.66191 1025.1165 219.31556 -305.86718 3161.9013 -517.66191 0 Loop time of 4.11941 on 1 procs for 485 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -497.164352293 -517.661911122 -517.661911122 Force two-norm initial, final = 158797 2.65927 Force max component initial, final = 143605 2.46422 Final line search alpha, max atom move = 4.9537e-07 1.2207e-06 Iterations, force evaluations = 485 9927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1686 | 3.1686 | 3.1686 | 0.0 | 76.92 Neigh | 0.35972 | 0.35972 | 0.35972 | 0.0 | 8.73 Comm | 0.15996 | 0.15996 | 0.15996 | 0.0 | 3.88 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.0050719 | 0.0050719 | 0.0050719 | 0.0 | 0.12 Other | | 0.4259 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 775 Dangerous builds = 306 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4945 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4945 -517.66448 -517.66448 1004.9451 214.53521 -328.61761 3128.9177 -517.66448 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 4945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4945 -517.66448 -517.66448 1004.9451 214.53521 -328.61761 3128.9177 -517.66448 0 5000 -517.66467 -517.66467 270.5576 142.59563 39.343342 629.73382 -517.66467 0 5100 -517.66988 -517.66988 411.61413 337.99751 49.581524 847.26335 -517.66988 0 5176 -517.66988 -517.66988 408.45784 331.90918 48.642199 844.82214 -517.66988 0 Loop time of 1.95643 on 1 procs for 231 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 = -517.664476608 -517.669883541 -517.669883541 Force two-norm initial, final = 2.66836 0.776077 Force max component initial, final = 2.47326 0.667588 Final line search alpha, max atom move = 9.1425e-07 6.10343e-07 Iterations, force evaluations = 231 4902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5455 | 1.5455 | 1.5455 | 0.0 | 79.00 Neigh | 0.14177 | 0.14177 | 0.14177 | 0.0 | 7.25 Comm | 0.068286 | 0.068286 | 0.068286 | 0.0 | 3.49 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.0026355 | 0.0026355 | 0.0026355 | 0.0 | 0.13 Other | | 0.1982 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 324 Dangerous builds = 138 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5176 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5176 -517.66865 -517.66865 418.63117 334.87716 59.724142 861.29222 -517.66865 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 5176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5176 -517.66865 -517.66865 418.63117 334.87716 59.724142 861.29222 -517.66865 0 5200 -517.66865 -517.66865 410.01996 329.77516 57.982848 842.30187 -517.66865 0 5283 -517.66865 -517.66865 409.60886 328.81451 57.77896 842.2331 -517.66865 0 Loop time of 1.30321 on 1 procs for 107 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.668650841 -517.668651125 -517.668651125 Force two-norm initial, final = 0.788952 0.773036 Force max component initial, final = 0.680621 0.66556 Final line search alpha, max atom move = 9.17033e-07 6.1034e-07 Iterations, force evaluations = 107 2511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0542 | 1.0542 | 1.0542 | 0.0 | 80.89 Neigh | 0.073547 | 0.073547 | 0.073547 | 0.0 | 5.64 Comm | 0.042295 | 0.042295 | 0.042295 | 0.0 | 3.25 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.0012643 | 0.0012643 | 0.0012643 | 0.0 | 0.10 Other | | 0.1319 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 194 Dangerous builds = 98 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5283 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5283 -517.66742 -517.66742 419.84045 331.91603 68.848255 858.75706 -517.66742 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 5283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5283 -517.66742 -517.66742 419.84045 331.91603 68.848255 858.75706 -517.66742 0 5300 -517.66742 -517.66742 92.975458 145.09076 3.9079257 129.92769 -517.66742 0 5400 -517.66742 -517.66742 1929.0828 1193.0996 368.29088 4225.8581 -517.66742 0 5472 -517.66742 -517.66742 410.1811 324.83012 66.492144 839.22104 -517.66742 0 Loop time of 2.54297 on 1 procs for 189 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.667419022 -517.667419523 -517.667419523 Force two-norm initial, final = 0.786091 0.769556 Force max component initial, final = 0.678618 0.66318 Final line search alpha, max atom move = 9.20339e-07 6.10351e-07 Iterations, force evaluations = 189 4447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0254 | 2.0254 | 2.0254 | 0.0 | 79.65 Neigh | 0.20114 | 0.20114 | 0.20114 | 0.0 | 7.91 Comm | 0.06737 | 0.06737 | 0.06737 | 0.0 | 2.65 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.0021763 | 0.0021763 | 0.0021763 | 0.0 | 0.09 Other | | 0.2468 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 344 Dangerous builds = 173 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5472 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5472 -517.66619 -517.66619 420.47036 328.06461 77.548478 855.798 -517.66619 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 5472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5472 -517.66619 -517.66619 420.47036 328.06461 77.548478 855.798 -517.66619 0 5500 -517.66619 -517.66619 94.520959 141.66569 12.741708 129.15548 -517.66619 0 5600 -517.66619 -517.66619 410.84019 321.43324 75.194283 835.89306 -517.66619 0 5694 -517.66619 -517.66619 410.28004 320.27656 74.760206 835.80334 -517.66619 0 Loop time of 2.04217 on 1 procs for 222 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.666188121 -517.666188769 -517.666188769 Force two-norm initial, final = 0.782788 0.765731 Force max component initial, final = 0.67628 0.66048 Final line search alpha, max atom move = 9.24099e-07 6.10349e-07 Iterations, force evaluations = 222 5220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5787 | 1.5787 | 1.5787 | 0.0 | 77.30 Neigh | 0.15079 | 0.15079 | 0.15079 | 0.0 | 7.38 Comm | 0.068488 | 0.068488 | 0.068488 | 0.0 | 3.35 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.0025344 | 0.0025344 | 0.0025344 | 0.0 | 0.12 Other | | 0.2416 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 402 Dangerous builds = 192 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5694 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5694 -517.66496 -517.66496 420.62635 323.64335 85.80327 852.43244 -517.66496 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 5694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5694 -517.66496 -517.66496 420.62635 323.64335 85.80327 852.43244 -517.66496 0 5700 -517.66496 -517.66496 411.56967 318.46942 84.004649 832.23495 -517.66496 0 5786 -517.66496 -517.66496 411.01341 317.38153 83.507165 832.15153 -517.66496 0 Loop time of 0.791127 on 1 procs for 92 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.66495817 -517.664958432 -517.664958432 Force two-norm initial, final = 0.779135 0.762291 Force max component initial, final = 0.673621 0.657595 Final line search alpha, max atom move = 9.28158e-07 6.10351e-07 Iterations, force evaluations = 92 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61492 | 0.61492 | 0.61492 | 0.0 | 77.73 Neigh | 0.064585 | 0.064585 | 0.064585 | 0.0 | 8.16 Comm | 0.029194 | 0.029194 | 0.029194 | 0.0 | 3.69 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.13 Other | | 0.08135 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 168 Dangerous builds = 77 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5786 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5786 -517.66373 -517.66373 421.41602 320.87966 94.536643 848.83176 -517.66373 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 5786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5786 -517.66373 -517.66373 421.41602 320.87966 94.536643 848.83176 -517.66373 0 5800 -517.66373 -517.66373 18401.085 10581.942 3658.692 40962.622 -517.66373 0 5879 -517.66387 -517.66387 1186.667 231.20527 -35.77873 3364.5746 -517.66387 0 Loop time of 1.14972 on 1 procs for 93 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.663728733 -517.663868973 -517.663868973 Force two-norm initial, final = 0.775866 2.82821 Force max component initial, final = 0.670776 2.65951 Final line search alpha, max atom move = 4.58996e-07 1.2207e-06 Iterations, force evaluations = 93 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84744 | 0.84744 | 0.84744 | 0.0 | 73.71 Neigh | 0.10695 | 0.10695 | 0.10695 | 0.0 | 9.30 Comm | 0.036946 | 0.036946 | 0.036946 | 0.0 | 3.21 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.08 Other | | 0.1575 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 130 Dangerous builds = 54 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5879 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5879 -517.66264 -517.66264 1197.1593 234.9112 -24.768447 3381.3352 -517.66264 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 5879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5879 -517.66264 -517.66264 1197.1593 234.9112 -24.768447 3381.3352 -517.66264 0 5900 -517.66271 -517.66271 161.98609 182.01556 287.05076 16.891949 -517.66271 0 6000 -517.66272 -517.66272 1803.655 1113.1213 598.14866 3699.695 -517.66272 0 6100 -519.347 -519.347 9505.5816 7652.8844 2008.2473 18855.613 -519.347 0 6200 -519.3472 -519.3472 7586.1275 7690.4361 408.66334 14659.283 -519.3472 0 6300 -519.34728 -519.34728 6104.6962 7708.2361 -802.78873 11408.641 -519.34728 0 6351 -519.34782 -519.34782 27873.109 7848.6452 16297.336 59473.347 -519.34782 0 Loop time of 4.47857 on 1 procs for 472 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -517.662642897 -519.347818701 -519.347820088 Force two-norm initial, final = 2.84094 49.6157 Force max component initial, final = 2.67276 47.014 Final line search alpha, max atom move = 5.68179e-07 2.67124e-05 Iterations, force evaluations = 472 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4517 | 3.4517 | 3.4517 | 0.0 | 77.07 Neigh | 0.35527 | 0.35527 | 0.35527 | 0.0 | 7.93 Comm | 0.15443 | 0.15443 | 0.15443 | 0.0 | 3.45 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.00 Modify | 0.0059619 | 0.0059619 | 0.0059619 | 0.0 | 0.13 Other | | 0.5111 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 749 Dangerous builds = 116 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6351 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6351 -519.34847 -519.34847 27868.038 7847.362 16291.622 59465.131 -519.34847 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 6351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6351 -519.34847 -519.34847 27868.038 7847.362 16291.622 59465.131 -519.34847 0 6400 -519.34852 -519.34852 -2057.0762 7856.952 -7549.7292 -6478.4515 -519.34852 0 6500 -519.34866 -519.34866 12991.574 7905.5274 4359.379 26709.816 -519.34866 0 6600 -519.34884 -519.34884 6050.1121 7968.0327 -1258.1805 11440.484 -519.34884 0 6700 -519.34898 -519.34898 25718.799 8045.0049 14292.5 54818.893 -519.34898 0 6701 -519.34898 -519.34898 25718.799 8045.0049 14292.5 54818.892 -519.34898 0 Loop time of 3.19615 on 1 procs for 350 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -519.348470515 -519.348983291 -519.348983291 Force two-norm initial, final = 49.3196 68.6939 Force max component initial, final = 46.7 43.0521 Final line search alpha, max atom move = 1.13416e-07 4.88281e-06 Iterations, force evaluations = 350 7102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4944 | 2.4944 | 2.4944 | 0.0 | 78.04 Neigh | 0.24049 | 0.24049 | 0.24049 | 0.0 | 7.52 Comm | 0.10891 | 0.10891 | 0.10891 | 0.0 | 3.41 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.00 Modify | 0.0041072 | 0.0041072 | 0.0041072 | 0.0 | 0.13 Other | | 0.3482 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 518 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6701 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6701 -519.34866 -519.34866 25721.335 8045.646 14295.357 54823.001 -519.34866 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 6701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6701 -519.34866 -519.34866 25721.335 8045.646 14295.357 54823.001 -519.34866 0 6774 -519.35294 -519.35294 35542.569 6960.715 22635.095 77031.898 -519.35294 0 Loop time of 0.70201 on 1 procs for 73 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -519.34865809 -519.352935591 -519.352935591 Force two-norm initial, final = 68.6968 79.2991 Force max component initial, final = 43.0561 60.5079 Final line search alpha, max atom move = 8.0697e-08 4.88281e-06 Iterations, force evaluations = 73 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51382 | 0.51382 | 0.51382 | 0.0 | 73.19 Neigh | 0.068609 | 0.068609 | 0.068609 | 0.0 | 9.77 Comm | 0.023779 | 0.023779 | 0.023779 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.12 Other | | 0.09495 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 117 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6774 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6774 -519.3531 -519.3531 35541.294 6960.3798 22633.666 77029.835 -519.3531 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: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 6774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6774 -519.3531 -519.3531 35541.294 6960.3798 22633.666 77029.835 -519.3531 0 6800 -519.35316 -519.35316 4457.3391 6932.9134 -2076.1168 8515.2207 -519.35316 0 6900 -519.35318 -519.35318 8081.9969 6901.8084 837.12597 16507.056 -519.35318 0 6933 -519.35318 -519.35318 8081.763 6901.8083 836.93988 16506.541 -519.35318 0 Loop time of 1.78616 on 1 procs for 159 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -519.353098056 -519.353182856 -519.353182856 Force two-norm initial, final = 79.3027 14.4569 Force max component initial, final = 60.514 12.9674 Final line search alpha, max atom move = 1.88272e-07 2.44141e-06 Iterations, force evaluations = 159 3340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3856 | 1.3856 | 1.3856 | 0.0 | 77.58 Neigh | 0.13765 | 0.13765 | 0.13765 | 0.0 | 7.71 Comm | 0.069816 | 0.069816 | 0.069816 | 0.0 | 3.91 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.0020227 | 0.0020227 | 0.0020227 | 0.0 | 0.11 Other | | 0.191 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 292 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6933 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6933 -519.3531 -519.3531 8082.4007 6901.9757 837.65424 16507.572 -519.3531 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: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 6933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6933 -519.3531 -519.3531 8082.4007 6901.9757 837.65424 16507.572 -519.3531 0 6959 -519.3531 -519.3531 8082.2829 6901.9757 837.56051 16507.313 -519.3531 0 Loop time of 0.187162 on 1 procs for 26 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -519.353101622 -519.353101622 -519.353101622 Force two-norm initial, final = 14.4577 14.4576 Force max component initial, final = 12.9682 12.968 Final line search alpha, max atom move = 1.88263e-07 2.44141e-06 Iterations, force evaluations = 26 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14307 | 0.14307 | 0.14307 | 0.0 | 76.44 Neigh | 0.018818 | 0.018818 | 0.018818 | 0.0 | 10.05 Comm | 0.0068889 | 0.0068889 | 0.0068889 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.13 Other | | 0.01814 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 52 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6959 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6959 -519.35302 -519.35302 8082.9209 6902.1436 838.27482 16508.344 -519.35302 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 6959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6959 -519.35302 -519.35302 8082.9209 6902.1436 838.27482 16508.344 -519.35302 0 7000 -519.35302 -519.35302 8082.5708 6902.1435 837.99638 16507.573 -519.35302 0 7100 -519.3532 -519.3532 10284.801 6640.5952 2834.3239 21379.482 -519.3532 0 7200 -519.35333 -519.35333 2010.9455 6435.0379 -3557.0892 3154.888 -519.35333 0 7220 -519.35333 -519.35333 9581.1979 6428.9494 2472.4404 19842.204 -519.35333 0 Loop time of 2.31694 on 1 procs for 261 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -519.353020392 -519.353333162 -519.353333162 Force two-norm initial, final = 14.4584 16.7694 Force max component initial, final = 12.9688 15.5881 Final line search alpha, max atom move = 1.56619e-07 2.44139e-06 Iterations, force evaluations = 261 5371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7123 | 1.7123 | 1.7123 | 0.0 | 73.90 Neigh | 0.21102 | 0.21102 | 0.21102 | 0.0 | 9.11 Comm | 0.11023 | 0.11023 | 0.11023 | 0.0 | 4.76 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.00 Modify | 0.0027697 | 0.0027697 | 0.0027697 | 0.0 | 0.12 Other | | 0.2806 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 473 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7220 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7220 -519.35337 -519.35337 9580.8787 6428.865 2472.0833 19841.688 -519.35337 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: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7220 -519.35337 -519.35337 9580.8787 6428.865 2472.0833 19841.688 -519.35337 0 7300 -519.35356 -519.35356 49133.318 6093.2857 34259.126 107047.54 -519.35356 0 7371 -519.35361 -519.35361 8908.6874 6015.8502 2324.8556 18385.357 -519.35361 0 Loop time of 1.67782 on 1 procs for 151 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -519.353373774 -519.353614361 -519.353614361 Force two-norm initial, final = 16.7692 16.1626 Force max component initial, final = 15.5879 14.4439 Final line search alpha, max atom move = 1.69027e-07 2.4414e-06 Iterations, force evaluations = 151 3094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3149 | 1.3149 | 1.3149 | 0.0 | 78.37 Neigh | 0.11159 | 0.11159 | 0.11159 | 0.0 | 6.65 Comm | 0.074814 | 0.074814 | 0.074814 | 0.0 | 4.46 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.0016944 | 0.0016944 | 0.0016944 | 0.0 | 0.10 Other | | 0.1748 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 262 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7371 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7371 -519.35359 -519.35359 8908.8471 6015.8924 2325.0342 18385.615 -519.35359 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: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 7371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7371 -519.35359 -519.35359 8908.8471 6015.8924 2325.0342 18385.615 -519.35359 0 7400 -520.02221 -520.02221 -1809.8935 -12625.707 5679.5267 1516.4992 -520.02221 0 7500 -528.27427 -528.27427 -523980.17 -67992.597 -399139.89 -1104808 -528.27427 0 7551 -528.27493 -528.27493 -45183.358 10729.486 -24931.056 -121348.5 -528.27493 0 Loop time of 1.57643 on 1 procs for 180 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -519.353594056 -528.274925768 -528.274925768 Force two-norm initial, final = 16.1629 99.7213 Force max component initial, final = 14.4442 94.4099 Final line search alpha, max atom move = 2.58596e-08 2.44141e-06 Iterations, force evaluations = 180 3389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2275 | 1.2275 | 1.2275 | 0.0 | 77.86 Neigh | 0.12818 | 0.12818 | 0.12818 | 0.0 | 8.13 Comm | 0.050124 | 0.050124 | 0.050124 | 0.0 | 3.18 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.0018508 | 0.0018508 | 0.0018508 | 0.0 | 0.12 Other | | 0.1688 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 278 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7551 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7551 -528.27401 -528.27401 -1043210.3 -153423.97 -804887.77 -2171319.3 -528.27401 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 7551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7551 -528.27401 -528.27401 -1043210.3 -153423.97 -804887.77 -2171319.3 -528.27401 0 7600 -528.27498 -528.27498 -46555.023 10488.08 -26000.496 -124152.65 -528.27498 0 7700 -528.27645 -528.27645 -129981.32 -3391.0264 -91297.542 -295255.4 -528.27645 0 7737 -528.2765 -528.2765 -29742.132 13069.81 -12952.761 -89343.445 -528.2765 0 Loop time of 1.62786 on 1 procs for 186 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.274011959 -528.276500813 -528.276500813 Force two-norm initial, final = 1806.01 82.0047 Force max component initial, final = 1675.11 68.9325 Final line search alpha, max atom move = 3.54174e-08 2.44141e-06 Iterations, force evaluations = 186 3667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2666 | 1.2666 | 1.2666 | 0.0 | 77.81 Neigh | 0.13615 | 0.13615 | 0.13615 | 0.0 | 8.36 Comm | 0.055801 | 0.055801 | 0.055801 | 0.0 | 3.43 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.0019107 | 0.0019107 | 0.0019107 | 0.0 | 0.12 Other | | 0.1674 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 324 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7737 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7737 -528.27636 -528.27636 466093.22 94631.005 374577.29 929071.37 -528.27636 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 7737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7737 -528.27636 -528.27636 466093.22 94631.005 374577.29 929071.37 -528.27636 0 7763 -528.27653 -528.27653 -32479.767 12619.601 -15092.423 -94966.479 -528.27653 0 Loop time of 0.211837 on 1 procs for 26 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.276358436 -528.276525068 -528.276525068 Force two-norm initial, final = 783.725 85.1455 Force max component initial, final = 716.806 73.2695 Final line search alpha, max atom move = 3.33209e-08 2.44141e-06 Iterations, force evaluations = 26 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15984 | 0.15984 | 0.15984 | 0.0 | 75.46 Neigh | 0.022108 | 0.022108 | 0.022108 | 0.0 | 10.44 Comm | 0.0080478 | 0.0080478 | 0.0080478 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.14 Other | | 0.02155 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 52 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7763 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7763 -528.27645 -528.27645 -281176.82 -28289.392 -209466.45 -605774.62 -528.27645 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: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 7763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7763 -528.27645 -528.27645 -281176.82 -28289.392 -209466.45 -605774.62 -528.27645 0 7788 -528.27652 -528.27652 -33358.944 12475.367 -15779.554 -96772.645 -528.27652 0 Loop time of 0.204129 on 1 procs for 25 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.276448719 -528.276515407 -528.276515407 Force two-norm initial, final = 501.092 86.1232 Force max component initial, final = 467.374 74.663 Final line search alpha, max atom move = 3.2699e-08 2.44141e-06 Iterations, force evaluations = 25 499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15463 | 0.15463 | 0.15463 | 0.0 | 75.75 Neigh | 0.020586 | 0.020586 | 0.020586 | 0.0 | 10.08 Comm | 0.0077162 | 0.0077162 | 0.0077162 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.13 Other | | 0.02093 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 50 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7788 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7788 -528.27644 -528.27644 -282058.68 -28434.321 -210155.65 -607586.08 -528.27644 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 7788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7788 -528.27644 -528.27644 -282058.68 -28434.321 -210155.65 -607586.08 -528.27644 0 7800 -528.27651 -528.27651 -34138.27 12347.551 -16388.645 -98373.716 -528.27651 0 7810 -528.27651 -528.27651 -34131.684 12348.634 -16383.497 -98360.189 -528.27651 0 Loop time of 0.196165 on 1 procs for 22 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.276438711 -528.276505705 -528.276505705 Force two-norm initial, final = 502.543 86.973 Force max component initial, final = 468.771 75.8878 Final line search alpha, max atom move = 3.21712e-08 2.44141e-06 Iterations, force evaluations = 22 439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1519 | 0.1519 | 0.1519 | 0.0 | 77.43 Neigh | 0.018526 | 0.018526 | 0.018526 | 0.0 | 9.44 Comm | 0.0068271 | 0.0068271 | 0.0068271 | 0.0 | 3.48 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.12 Other | | 0.01866 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 44 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7810 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7810 -528.27643 -528.27643 -282833.89 -28561.713 -210761.5 -609178.46 -528.27643 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 7810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7810 -528.27643 -528.27643 -282833.89 -28561.713 -210761.5 -609178.46 -528.27643 0 7900 -528.27728 -528.27728 18903.969 20997.076 25031.535 10683.297 -528.27728 0 8000 -528.27753 -528.27753 2524.2828 18281.748 12218.512 -22927.412 -528.27753 0 8100 -528.27817 -528.27817 15199.708 20289.177 22090.314 3219.6341 -528.27817 0 8200 -528.27865 -528.27865 -37947.67 11500.317 -19481.684 -105861.64 -528.27865 0 8252 -528.27885 -528.27885 -46933.297 9995.0332 -26516.039 -124278.88 -528.27885 0 Loop time of 4.38483 on 1 procs for 442 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.276428705 -528.278845918 -528.278845918 Force two-norm initial, final = 503.815 100.798 Force max component initial, final = 469.999 95.8978 Final line search alpha, max atom move = 2.54584e-08 2.44141e-06 Iterations, force evaluations = 442 8770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3665 | 3.3665 | 3.3665 | 0.0 | 76.78 Neigh | 0.41546 | 0.41546 | 0.41546 | 0.0 | 9.47 Comm | 0.15015 | 0.15015 | 0.15015 | 0.0 | 3.42 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.0051007 | 0.0051007 | 0.0051007 | 0.0 | 0.12 Other | | 0.4475 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 738 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8252 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8252 -528.27885 -528.27885 77230.887 30422.262 70539.501 130730.9 -528.27885 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: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 8252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8252 -528.27885 -528.27885 77230.887 30422.262 70539.501 130730.9 -528.27885 0 8300 -528.27905 -528.27905 -48109.974 9774.6035 -27447.492 -126657.03 -528.27905 0 8400 -528.27984 -528.27984 -47831.298 9733.2324 -27277.301 -125949.82 -528.27984 0 8500 -528.28069 -528.28069 -16432.366 14812.773 -2784.1605 -61325.712 -528.28069 0 8553 -528.28087 -528.28087 -39426.805 10985.479 -20770.004 -108495.89 -528.28087 0 Loop time of 2.59259 on 1 procs for 301 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.27885023 -528.280870459 -528.280870459 Force two-norm initial, final = 117.933 93.374 Force max component initial, final = 100.874 83.7269 Final line search alpha, max atom move = 2.91592e-08 2.44141e-06 Iterations, force evaluations = 301 5936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0114 | 2.0114 | 2.0114 | 0.0 | 77.58 Neigh | 0.23091 | 0.23091 | 0.23091 | 0.0 | 8.91 Comm | 0.098068 | 0.098068 | 0.098068 | 0.0 | 3.78 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.0030265 | 0.0030265 | 0.0030265 | 0.0 | 0.12 Other | | 0.2491 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 494 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8553 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8553 -528.28086 -528.28086 -101550.25 763.77882 -69335.681 -236078.84 -528.28086 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 8553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8553 -528.28086 -528.28086 -101550.25 763.77882 -69335.681 -236078.84 -528.28086 0 8600 -528.28095 -528.28095 -44356.56 10168.742 -24628.571 -118609.85 -528.28095 0 8700 -528.28153 -528.28153 -46406.594 9768.1668 -26265.931 -122722.02 -528.28153 0 8800 -528.28188 -528.28188 -28042.832 12739.582 -11931.469 -84936.609 -528.28188 0 8900 -528.2821 -528.2821 20357.036 20697.754 25896.659 14476.696 -528.2821 0 8949 -528.28232 -528.28232 -48181.461 9392.7861 -27701.119 -126236.05 -528.28232 0 Loop time of 3.44877 on 1 procs for 396 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.280859893 -528.28231777 -528.28231777 Force two-norm initial, final = 195.186 101.924 Force max component initial, final = 182.179 97.4231 Final line search alpha, max atom move = 2.50598e-08 2.4414e-06 Iterations, force evaluations = 396 7883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7032 | 2.7032 | 2.7032 | 0.0 | 78.38 Neigh | 0.26726 | 0.26726 | 0.26726 | 0.0 | 7.75 Comm | 0.13608 | 0.13608 | 0.13608 | 0.0 | 3.95 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.0041001 | 0.0041001 | 0.0041001 | 0.0 | 0.12 Other | | 0.3381 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 636 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8949 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8949 -528.28232 -528.28232 -17130.647 14502.287 -3424.8137 -62469.413 -528.28232 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: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 8949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8949 -528.28232 -528.28232 -17130.647 14502.287 -3424.8137 -62469.413 -528.28232 0 9000 -528.28282 -528.28282 -51325.456 8813.885 -30189.874 -132600.38 -528.28282 0 9100 -528.28304 -528.28304 -14859.344 14775.03 -1693.5912 -57659.472 -528.28304 0 9115 -528.28308 -528.28308 -48373.008 9271.1779 -27897.474 -126492.73 -528.28308 0 Loop time of 1.68762 on 1 procs for 166 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.282321185 -528.283082402 -528.283082402 Force two-norm initial, final = 51.2832 102.091 Force max component initial, final = 48.2102 97.624 Final line search alpha, max atom move = 2.50083e-08 2.44141e-06 Iterations, force evaluations = 166 3286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3062 | 1.3062 | 1.3062 | 0.0 | 77.40 Neigh | 0.14278 | 0.14278 | 0.14278 | 0.0 | 8.46 Comm | 0.048511 | 0.048511 | 0.048511 | 0.0 | 2.87 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.0017452 | 0.0017452 | 0.0017452 | 0.0 | 0.10 Other | | 0.1883 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 284 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9115 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9115 -528.28308 -528.28308 -63901.169 6715.8531 -40038.311 -158381.05 -528.28308 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 9115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9115 -528.28308 -528.28308 -63901.169 6715.8531 -40038.311 -158381.05 -528.28308 0 9200 -528.28418 -528.28418 -105620.14 -271.68418 -72728.165 -243860.57 -528.28418 0 9300 -528.28508 -528.28508 -27094.728 12525.769 -11383.29 -82426.664 -528.28508 0 9373 -528.28523 -528.28523 -31839.479 11753.604 -15102.922 -92169.12 -528.28523 0 Loop time of 2.88627 on 1 procs for 258 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.283080119 -528.28523489 -528.28523489 Force two-norm initial, final = 128.232 85.1633 Force max component initial, final = 122.234 71.1426 Final line search alpha, max atom move = 3.43171e-08 2.44141e-06 Iterations, force evaluations = 258 5051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2557 | 2.2557 | 2.2557 | 0.0 | 78.15 Neigh | 0.24257 | 0.24257 | 0.24257 | 0.0 | 8.40 Comm | 0.078816 | 0.078816 | 0.078816 | 0.0 | 2.73 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.018949 | 0.018949 | 0.018949 | 0.0 | 0.66 Other | | 0.2902 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 438 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9373 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9373 -528.28524 -528.28524 -24077.665 13031.066 -9033.5071 -76230.553 -528.28524 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 9373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9373 -528.28524 -528.28524 -24077.665 13031.066 -9033.5071 -76230.553 -528.28524 0 9400 -528.28534 -528.28534 -48055.749 9059.4201 -27788.351 -125438.31 -528.28534 0 9457 -528.28559 -528.28559 -48528.36 8954.1541 -28173.142 -126366.09 -528.28559 0 Loop time of 0.975725 on 1 procs for 84 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.285235682 -528.285585801 -528.285585801 Force two-norm initial, final = 74.3991 102.199 Force max component initial, final = 58.8386 97.5376 Final line search alpha, max atom move = 2.50304e-08 2.44141e-06 Iterations, force evaluations = 84 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73946 | 0.73946 | 0.73946 | 0.0 | 75.79 Neigh | 0.083026 | 0.083026 | 0.083026 | 0.0 | 8.51 Comm | 0.037731 | 0.037731 | 0.037731 | 0.0 | 3.87 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.09 Other | | 0.1146 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 132 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9457 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9457 -528.28559 -528.28559 -52409.972 8315.2938 -31208.457 -134336.75 -528.28559 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 9457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9457 -528.28559 -528.28559 -52409.972 8315.2938 -31208.457 -134336.75 -528.28559 0 9500 -528.28577 -528.28577 -48383.555 8956.0967 -28071.248 -126035.52 -528.28577 0 9600 -528.28635 -528.28635 -313625.36 -34765.483 -235538.36 -670572.23 -528.28635 0 9700 -528.28677 -528.28677 -42131.423 9877.3692 -23245.03 -113026.61 -528.28677 0 9800 -528.35688 -528.35688 -264788.97 -38517.078 -204467.96 -551381.88 -528.35688 0 9873 -528.35698 -528.35698 -8720.877 3888.259 -3035.3562 -27015.534 -528.35698 0 Loop time of 3.59971 on 1 procs for 416 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.285585267 -528.356984569 -528.356984569 Force two-norm initial, final = 108.706 22.9708 Force max component initial, final = 103.689 20.9817 Final line search alpha, max atom move = 5.81795e-08 1.2207e-06 Iterations, force evaluations = 416 8261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8882 | 2.8882 | 2.8882 | 0.0 | 80.23 Neigh | 0.2321 | 0.2321 | 0.2321 | 0.0 | 6.45 Comm | 0.099819 | 0.099819 | 0.099819 | 0.0 | 2.77 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.0038481 | 0.0038481 | 0.0038481 | 0.0 | 0.11 Other | | 0.3757 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 398 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9873 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9873 -528.35698 -528.35698 -6785.835 4208.7837 -1513.1363 -23053.152 -528.35698 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: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 9873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9873 -528.35698 -528.35698 -6785.835 4208.7837 -1513.1363 -23053.152 -528.35698 0 9900 -528.35706 -528.35706 -1901.3987 5000.4007 2320.7224 -13025.319 -528.35706 0 10000 -528.35713 -528.35713 2272.1117 5680.0724 5595.6286 -4459.3659 -528.35713 0 10100 -528.35724 -528.35724 -5916.6991 4298.8026 -858.74668 -21190.153 -528.35724 0 10136 -528.35724 -528.35724 -5860.0045 4308.1942 -814.14596 -21074.062 -528.35724 0 Loop time of 2.38038 on 1 procs for 263 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.356984677 -528.357236276 -528.357236276 Force two-norm initial, final = 19.9466 19.6778 Force max component initial, final = 17.8826 16.3479 Final line search alpha, max atom move = 7.46705e-08 1.2207e-06 Iterations, force evaluations = 263 5464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.884 | 1.884 | 1.884 | 0.0 | 79.15 Neigh | 0.19216 | 0.19216 | 0.19216 | 0.0 | 8.07 Comm | 0.09183 | 0.09183 | 0.09183 | 0.0 | 3.86 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.0026953 | 0.0026953 | 0.0026953 | 0.0 | 0.11 Other | | 0.2096 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 447 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10136 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10136 -528.35724 -528.35724 -6827.5 4147.9318 -1575.2588 -23055.173 -528.35724 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 10136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10136 -528.35724 -528.35724 -6827.5 4147.9318 -1575.2588 -23055.173 -528.35724 0 10159 -528.35724 -528.35724 -5881.8122 4304.5868 -831.30226 -21118.721 -528.35724 0 Loop time of 0.201876 on 1 procs for 23 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 = -528.357236225 -528.357236246 -528.357236246 Force two-norm initial, final = 21.056 19.7044 Force max component initial, final = 17.8846 16.3824 Final line search alpha, max atom move = 7.45105e-08 1.22066e-06 Iterations, force evaluations = 23 483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15312 | 0.15312 | 0.15312 | 0.0 | 75.85 Neigh | 0.019893 | 0.019893 | 0.019893 | 0.0 | 9.85 Comm | 0.007616 | 0.007616 | 0.007616 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.14 Other | | 0.02097 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 46 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10159 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10159 -528.35724 -528.35724 -6849.3078 4144.3243 -1592.4151 -23099.833 -528.35724 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 10159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10159 -528.35724 -528.35724 -6849.3078 4144.3243 -1592.4151 -23099.833 -528.35724 0 10200 -528.35724 -528.35724 -5901.7386 4301.291 -846.97855 -21159.528 -528.35724 0 10300 -528.3573 -528.3573 -8802.2154 3811.385 -3135.8525 -27082.179 -528.3573 0 10359 -528.35731 -528.35731 -8806.9895 3808.9426 -3140.6026 -27089.309 -528.35731 0 Loop time of 2.01107 on 1 procs for 200 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.357236194 -528.357306794 -528.357306794 Force two-norm initial, final = 21.084 22.9978 Force max component initial, final = 17.9192 21.0142 Final line search alpha, max atom move = 5.80894e-08 1.2207e-06 Iterations, force evaluations = 200 4189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5057 | 1.5057 | 1.5057 | 0.0 | 74.87 Neigh | 0.17688 | 0.17688 | 0.17688 | 0.0 | 8.80 Comm | 0.06012 | 0.06012 | 0.06012 | 0.0 | 2.99 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.0021119 | 0.0021119 | 0.0021119 | 0.0 | 0.11 Other | | 0.2662 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 364 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10359 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10359 -528.35731 -528.35731 -8323.2347 3889.0756 -2760.0375 -26098.742 -528.35731 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: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 10359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10359 -528.35731 -528.35731 -8323.2347 3889.0756 -2760.0375 -26098.742 -528.35731 0 10400 -528.35732 -528.35732 -48508.016 -2770.06 -34374.53 -108379.46 -528.35732 0 10500 -528.35733 -528.35733 -8913.6179 3785.885 -3227.5917 -27299.147 -528.35733 0 10600 -528.35735 -528.35735 -8823.9696 3797.9464 -3158.6717 -27111.184 -528.35735 0 10678 -528.35736 -528.35736 -8828.3315 3795.0138 -3163.3757 -27116.633 -528.35736 0 Loop time of 2.89793 on 1 procs for 319 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.357306821 -528.357358327 -528.357358327 Force two-norm initial, final = 22.2368 23.0187 Force max component initial, final = 20.2457 21.0354 Final line search alpha, max atom move = 5.80308e-08 1.2207e-06 Iterations, force evaluations = 319 6666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2371 | 2.2371 | 2.2371 | 0.0 | 77.19 Neigh | 0.24978 | 0.24978 | 0.24978 | 0.0 | 8.62 Comm | 0.092156 | 0.092156 | 0.092156 | 0.0 | 3.18 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.0032921 | 0.0032921 | 0.0032921 | 0.0 | 0.11 Other | | 0.3156 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 570 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10678 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10678 -528.35736 -528.35736 -9070.2091 3754.9471 -3353.6595 -27611.915 -528.35736 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 10678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10678 -528.35736 -528.35736 -9070.2091 3754.9471 -3353.6595 -27611.915 -528.35736 0 10700 -528.35736 -528.35736 -8833.5435 3793.6008 -3167.7926 -27126.439 -528.35736 0 10800 -528.35737 -528.35737 -8835.0353 3790.6214 -3170.5394 -27125.188 -528.35737 0 10880 -528.35764 -528.35764 -8943.0929 3719.6658 -3286.1015 -27262.843 -528.35764 0 Loop time of 1.94642 on 1 procs for 202 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.357358313 -528.357636843 -528.357636843 Force two-norm initial, final = 23.4011 23.131 Force max component initial, final = 21.4196 21.1495 Final line search alpha, max atom move = 5.77178e-08 1.2207e-06 Iterations, force evaluations = 202 4192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4952 | 1.4952 | 1.4952 | 0.0 | 76.82 Neigh | 0.16368 | 0.16368 | 0.16368 | 0.0 | 8.41 Comm | 0.10091 | 0.10091 | 0.10091 | 0.0 | 5.18 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.0021999 | 0.0021999 | 0.0021999 | 0.0 | 0.11 Other | | 0.1844 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 348 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10880 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10880 -528.35764 -528.35764 -8822.1562 3739.6994 -3190.958 -27015.21 -528.35764 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 10880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10880 -528.35764 -528.35764 -8822.1562 3739.6994 -3190.958 -27015.21 -528.35764 0 10900 -528.35766 -528.35766 -8952.5797 3713.3825 -3296.2812 -27274.841 -528.35766 0 10996 -528.37671 -528.37671 -15285.328 -2511.9302 -11266.077 -32077.975 -528.37671 0 Loop time of 1.00596 on 1 procs for 116 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.35763685 -528.376709937 -528.376709937 Force two-norm initial, final = 22.9398 28.684 Force max component initial, final = 20.9573 24.9582 Final line search alpha, max atom move = 4.891e-08 1.2207e-06 Iterations, force evaluations = 116 2343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79722 | 0.79722 | 0.79722 | 0.0 | 79.25 Neigh | 0.07082 | 0.07082 | 0.07082 | 0.0 | 7.04 Comm | 0.031958 | 0.031958 | 0.031958 | 0.0 | 3.18 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.11 Other | | 0.1048 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 178 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10996 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10996 -528.37671 -528.37671 -15345.708 -2521.9603 -11313.728 -32201.435 -528.37671 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: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 10996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10996 -528.37671 -528.37671 -15345.708 -2521.9603 -11313.728 -32201.435 -528.37671 0 11000 -528.37671 -528.37671 -15286.904 -2512.1916 -11267.321 -32081.198 -528.37671 0 11100 -528.37682 -528.37682 2133.5332 383.85617 2474.5584 3542.185 -528.37682 0 11200 -528.37695 -528.37695 -14773.314 -2423.4731 -10874.998 -31021.47 -528.37695 0 11300 -528.37709 -528.37709 1886.8872 329.31938 2265.9824 3065.3598 -528.37709 0 11400 -528.37836 -528.37836 -4489.6809 -767.88515 -2847.5969 -9853.5605 -528.37836 0 11415 -528.37837 -528.37837 -13482.123 -2275.1638 -9943.5259 -28227.68 -528.37837 0 Loop time of 4.06419 on 1 procs for 419 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.376709934 -528.378366893 -528.378366893 Force two-norm initial, final = 28.7775 26.0604 Force max component initial, final = 25.0423 21.9532 Final line search alpha, max atom move = 5.56047e-08 1.2207e-06 Iterations, force evaluations = 419 8960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.153 | 3.153 | 3.153 | 0.0 | 77.58 Neigh | 0.31166 | 0.31166 | 0.31166 | 0.0 | 7.67 Comm | 0.16162 | 0.16162 | 0.16162 | 0.0 | 3.98 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.0045288 | 0.0045288 | 0.0045288 | 0.0 | 0.11 Other | | 0.4333 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 679 Dangerous builds = 36 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11415 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11415 -528.37837 -528.37837 -13451.936 -2270.1492 -9919.7006 -28165.958 -528.37837 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 11415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11415 -528.37837 -528.37837 -13451.936 -2270.1492 -9919.7006 -28165.958 -528.37837 0 11500 -528.37845 -528.37845 -34294.054 -5726.0415 -26360.016 -70796.104 -528.37845 0 11549 -528.37845 -528.37845 -14679.474 -2471.4995 -10879.249 -30687.672 -528.37845 0 Loop time of 1.33987 on 1 procs for 134 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.378366895 -528.378454421 -528.378454421 Force two-norm initial, final = 26.0137 28.1598 Force max component initial, final = 21.9056 23.8669 Final line search alpha, max atom move = 5.11464e-08 1.2207e-06 Iterations, force evaluations = 134 2860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0245 | 1.0245 | 1.0245 | 0.0 | 76.47 Neigh | 0.11138 | 0.11138 | 0.11138 | 0.0 | 8.31 Comm | 0.039624 | 0.039624 | 0.039624 | 0.0 | 2.96 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.001471 | 0.001471 | 0.001471 | 0.0 | 0.11 Other | | 0.1628 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 218 Dangerous builds = 7 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11549 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11549 -528.37845 -528.37845 -14694.567 -2474.0068 -10891.162 -30718.533 -528.37845 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 11549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11549 -528.37845 -528.37845 -14694.567 -2474.0068 -10891.162 -30718.533 -528.37845 0 11600 -528.37849 -528.37849 -46980.068 -7835.798 -36374.179 -96730.227 -528.37849 0 11700 -528.37858 -528.37858 -3027.5703 -548.2341 -1688.3899 -6846.0868 -528.37858 0 11800 -528.37863 -528.37863 -14829.044 -2503.3596 -11005.599 -30978.174 -528.37863 0 11900 -528.37879 -528.37879 -24938.834 -4216.5074 -18992.721 -51607.274 -528.37879 0 12000 -528.37907 -528.37907 -12060.207 -2054.4631 -8840.559 -25285.597 -528.37907 0 12003 -528.37907 -528.37907 -12060.194 -2054.4611 -8840.5492 -25285.572 -528.37907 0 Loop time of 3.4327 on 1 procs for 454 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.37845442 -528.379067425 -528.379067425 Force two-norm initial, final = 28.1841 25.886 Force max component initial, final = 23.8909 19.6658 Final line search alpha, max atom move = 6.20723e-08 1.2207e-06 Iterations, force evaluations = 454 9838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.703 | 2.703 | 2.703 | 0.0 | 78.74 Neigh | 0.27997 | 0.27997 | 0.27997 | 0.0 | 8.16 Comm | 0.12847 | 0.12847 | 0.12847 | 0.0 | 3.74 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.0041912 | 0.0041912 | 0.0041912 | 0.0 | 0.12 Other | | 0.317 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 765 Dangerous builds = 33 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12003 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12003 -528.37907 -528.37907 -12052.648 -2053.2075 -8834.5929 -25270.142 -528.37907 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 12003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12003 -528.37907 -528.37907 -12052.648 -2053.2075 -8834.5929 -25270.142 -528.37907 0 12090 -528.37914 -528.37914 -15094.072 -2581.159 -11238.582 -31462.474 -528.37914 0 Loop time of 0.604129 on 1 procs for 87 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.379067425 -528.379144447 -528.379144447 Force two-norm initial, final = 25.8752 28.5207 Force max component initial, final = 19.6539 24.4701 Final line search alpha, max atom move = 4.98855e-08 1.2207e-06 Iterations, force evaluations = 87 1869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47519 | 0.47519 | 0.47519 | 0.0 | 78.66 Neigh | 0.04829 | 0.04829 | 0.04829 | 0.0 | 7.99 Comm | 0.021597 | 0.021597 | 0.021597 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.13 Other | | 0.05827 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 141 Dangerous builds = 5 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12090 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12090 -528.37914 -528.37914 -15097.845 -2581.7858 -11241.56 -31470.189 -528.37914 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 12090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12090 -528.37914 -528.37914 -15097.845 -2581.7858 -11241.56 -31470.189 -528.37914 0 12100 -528.37915 -528.37915 -15529.586 -2647.9749 -11582.363 -32358.419 -528.37915 0 12200 -528.37927 -528.37927 -1180.4224 -265.8561 -262.55273 -3012.8585 -528.37927 0 12300 -528.37941 -528.37941 915.45249 76.991696 1385.6412 1283.7246 -528.37941 0 12400 -528.38067 -528.38067 1692.5437 161.55428 1943.3873 2972.6895 -528.38067 0 12500 -528.38117 -528.38117 -14396.604 -2509.5379 -10776.862 -29903.412 -528.38117 0 12561 -528.38138 -528.38138 -13784.977 -2439.581 -10300.198 -28615.152 -528.38138 0 Loop time of 3.5168 on 1 procs for 471 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.379144447 -528.381384161 -528.381384165 Force two-norm initial, final = 28.5268 27.6064 Force max component initial, final = 24.4761 22.2569 Final line search alpha, max atom move = 5.43165e-08 1.20891e-06 Iterations, force evaluations = 471 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7267 | 2.7267 | 2.7267 | 0.0 | 77.53 Neigh | 0.30884 | 0.30884 | 0.30884 | 0.0 | 8.78 Comm | 0.13106 | 0.13106 | 0.13106 | 0.0 | 3.73 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.0046828 | 0.0046828 | 0.0046828 | 0.0 | 0.13 Other | | 0.3454 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 829 Dangerous builds = 31 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12561 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12561 -528.38138 -528.38138 -13783.09 -2439.2677 -10298.708 -28611.295 -528.38138 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 12561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12561 -528.38138 -528.38138 -13783.09 -2439.2677 -10298.708 -28611.295 -528.38138 0 12600 -528.38142 -528.38142 -1902.1668 -447.85117 -927.69621 -4330.9529 -528.38142 0 12668 -528.38225 -528.38225 -13284.448 -2360.0807 -9933.8973 -27559.367 -528.38225 0 Loop time of 0.753663 on 1 procs for 107 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.381384165 -528.382249883 -528.382249883 Force two-norm initial, final = 27.6041 27.5454 Force max component initial, final = 22.2545 21.4367 Final line search alpha, max atom move = 5.69445e-08 1.2207e-06 Iterations, force evaluations = 107 2245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58599 | 0.58599 | 0.58599 | 0.0 | 77.75 Neigh | 0.065896 | 0.065896 | 0.065896 | 0.0 | 8.74 Comm | 0.027736 | 0.027736 | 0.027736 | 0.0 | 3.68 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.13 Other | | 0.07307 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 188 Dangerous builds = 8 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12668 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12668 -528.38225 -528.38225 -13285.392 -2360.2374 -9934.6419 -27561.296 -528.38225 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: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 12668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12668 -528.38225 -528.38225 -13285.392 -2360.2374 -9934.6419 -27561.296 -528.38225 0 12700 -528.38226 -528.38226 -10277.479 -1855.9829 -7565.5844 -21410.871 -528.38226 0 12709 -528.38226 -528.38226 -10275.971 -1855.7324 -7564.3938 -21407.787 -528.38226 0 Loop time of 0.279994 on 1 procs for 41 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.382249883 -528.382261308 -528.382261308 Force two-norm initial, final = 27.547 24.4514 Force max component initial, final = 21.4384 16.6519 Final line search alpha, max atom move = 7.3307e-08 1.2207e-06 Iterations, force evaluations = 41 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21681 | 0.21681 | 0.21681 | 0.0 | 77.43 Neigh | 0.026314 | 0.026314 | 0.026314 | 0.0 | 9.40 Comm | 0.010204 | 0.010204 | 0.010204 | 0.0 | 3.64 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.12 Other | | 0.02632 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 78 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12709 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12709 -528.38226 -528.38226 -10275.5 -1855.654 -7564.0215 -21406.823 -528.38226 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: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 12709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12709 -528.38226 -528.38226 -10275.5 -1855.654 -7564.0215 -21406.823 -528.38226 0 12800 -528.38234 -528.38234 -6390.447 -1210.4819 -4502.4973 -13458.362 -528.38234 0 12900 -528.38247 -528.38247 -13951.728 -2474.7736 -10476.028 -28904.383 -528.38247 0 12921 -528.38247 -528.38247 -14541.741 -2592.4118 -10941.95 -30090.862 -528.38247 0 Loop time of 1.60347 on 1 procs for 212 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 = -528.382261308 -528.382470187 -528.382470187 Force two-norm initial, final = 24.4508 28.0712 Force max component initial, final = 16.6512 23.4061 Final line search alpha, max atom move = 5.21531e-08 1.2207e-06 Iterations, force evaluations = 212 4608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2547 | 1.2547 | 1.2547 | 0.0 | 78.25 Neigh | 0.13723 | 0.13723 | 0.13723 | 0.0 | 8.56 Comm | 0.056944 | 0.056944 | 0.056944 | 0.0 | 3.55 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.0020385 | 0.0020385 | 0.0020385 | 0.0 | 0.13 Other | | 0.1525 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 382 Dangerous builds = 18 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12921 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12921 -528.38247 -528.38247 -14541.977 -2592.451 -10942.136 -30091.344 -528.38247 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 12921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12921 -528.38247 -528.38247 -14541.977 -2592.451 -10942.136 -30091.344 -528.38247 0 13000 -528.3826 -528.3826 -114954.08 -19268.634 -90214.136 -235379.48 -528.3826 0 13100 -528.3827 -528.3827 -15705.067 -2787.9483 -11868.741 -32458.51 -528.3827 0 13200 -528.38278 -528.38278 -8902.3663 -1639.1158 -6501.5702 -18566.413 -528.38278 0 13300 -528.38283 -528.38283 -1579.5208 -438.43861 -722.32698 -3577.7968 -528.38283 0 13383 -528.3829 -528.3829 42.440188 -170.38191 555.59427 -257.8918 -528.3829 0 Loop time of 3.75334 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 = max force evaluations Energy initial, next-to-last, final = -528.382470187 -528.382904004 -528.382904021 Force two-norm initial, final = 28.0717 5.65909 Force max component initial, final = 23.4066 1.58806 Final line search alpha, max atom move = 2.20498e-07 3.50163e-07 Iterations, force evaluations = 462 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9092 | 2.9092 | 2.9092 | 0.0 | 77.51 Neigh | 0.32023 | 0.32023 | 0.32023 | 0.0 | 8.53 Comm | 0.13784 | 0.13784 | 0.13784 | 0.0 | 3.67 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.0051327 | 0.0051327 | 0.0051327 | 0.0 | 0.14 Other | | 0.3808 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 817 Dangerous builds = 37 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13383 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13383 -528.3829 -528.3829 42.558067 -170.36233 555.68732 -257.6508 -528.3829 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 13383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13383 -528.3829 -528.3829 42.558067 -170.36233 555.68732 -257.6508 -528.3829 0 13400 -528.38292 -528.38292 -2916.6539 -659.49143 -1781.0949 -6309.3755 -528.38292 0 13500 -528.38295 -528.38295 -1596.1708 -444.14326 -739.66185 -3604.7072 -528.38295 0 13600 -528.38296 -528.38296 -16366.878 -2898.0869 -12400.523 -33802.024 -528.38296 0 13700 -528.38298 -528.38298 5670.0542 762.34898 4995.6803 11252.133 -528.38298 0 13800 -528.38299 -528.38299 -1598.6251 -445.34179 -742.79971 -3607.7337 -528.38299 0 13838 -528.38299 -528.38299 5175.9178 679.9314 4605.0916 10242.731 -528.38299 0 Loop time of 4.1004 on 1 procs for 455 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.382904021 -528.382990323 -528.38299049 Force two-norm initial, final = 5.65907 9.89789 Force max component initial, final = 1.58805 7.96744 Final line search alpha, max atom move = 1.60873e-06 1.28175e-05 Iterations, force evaluations = 455 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2138 | 3.2138 | 3.2138 | 0.0 | 78.38 Neigh | 0.31788 | 0.31788 | 0.31788 | 0.0 | 7.75 Comm | 0.15026 | 0.15026 | 0.15026 | 0.0 | 3.66 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.00 Modify | 0.0051196 | 0.0051196 | 0.0051196 | 0.0 | 0.12 Other | | 0.4132 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 762 Dangerous builds = 70 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13838 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13838 -528.38299 -528.38299 5175.8589 679.92162 4605.0451 10242.61 -528.38299 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 13838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13838 -528.38299 -528.38299 5175.8589 679.92162 4605.0451 10242.61 -528.38299 0 13900 -528.383 -528.383 -41.337693 -186.9259 486.15209 -423.23926 -528.383 0 14000 -528.38301 -528.38301 -3188.7559 -709.97945 -1998.8436 -6857.4446 -528.38301 0 14100 -528.38302 -528.38302 -19131.744 -3358.5734 -14585.039 -39451.621 -528.38302 0 14200 -528.38303 -528.38303 -46.335641 -188.36121 481.28784 -431.93356 -528.38303 0 14293 -528.38303 -528.38303 -16390.809 -2903.6184 -12421.815 -33846.992 -528.38303 0 Loop time of 3.91142 on 1 procs for 455 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.38299049 -528.383032357 -528.383032435 Force two-norm initial, final = 9.89782 29.5588 Force max component initial, final = 7.96736 26.3284 Final line search alpha, max atom move = 4.01243e-08 1.05641e-06 Iterations, force evaluations = 455 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.04 | 3.04 | 3.04 | 0.0 | 77.72 Neigh | 0.32133 | 0.32133 | 0.32133 | 0.0 | 8.22 Comm | 0.13971 | 0.13971 | 0.13971 | 0.0 | 3.57 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.0051415 | 0.0051415 | 0.0051415 | 0.0 | 0.13 Other | | 0.4052 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 760 Dangerous builds = 76 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14293 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14293 -528.38303 -528.38303 -16390.779 -2903.6135 -12421.792 -33846.932 -528.38303 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 14293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14293 -528.38303 -528.38303 -16390.779 -2903.6135 -12421.792 -33846.932 -528.38303 0 14300 -528.38303 -528.38303 -3189.5373 -710.68403 -2000.3363 -6857.5915 -528.38303 0 14400 -528.38304 -528.38304 -18921.805 -3324.2476 -14420.157 -39021.012 -528.38304 0 14500 -528.38305 -528.38305 -50.655411 -189.60707 477.07468 -439.43384 -528.38305 0 14600 -528.38306 -528.38306 -3190.1401 -711.29453 -2001.5907 -6857.5351 -528.38306 0 14700 -528.38306 -528.38306 -19033.4 -3343.2819 -14509.023 -39247.895 -528.38306 0 14748 -528.38307 -528.38307 -19094.099 -3353.4423 -14557.061 -39371.795 -528.38307 0 Loop time of 3.71454 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 = max force evaluations Energy initial, next-to-last, final = -528.383032435 -528.383065831 -528.383065826 Force two-norm initial, final = 29.5588 34.1463 Force max component initial, final = 26.3283 30.626 Final line search alpha, max atom move = 3.3605e-07 1.02918e-05 Iterations, force evaluations = 455 10011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8999 | 2.8999 | 2.8999 | 0.0 | 78.07 Neigh | 0.29632 | 0.29632 | 0.29632 | 0.0 | 7.98 Comm | 0.13462 | 0.13462 | 0.13462 | 0.0 | 3.62 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.00 Modify | 0.0049636 | 0.0049636 | 0.0049636 | 0.0 | 0.13 Other | | 0.3787 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 758 Dangerous builds = 77 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14748 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14748 -528.38307 -528.38307 -19094.114 -3353.4447 -14557.072 -39371.825 -528.38307 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: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 14748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14748 -528.38307 -528.38307 -19094.114 -3353.4447 -14557.072 -39371.825 -528.38307 0 14800 -528.38307 -528.38307 -54.538537 -190.7409 473.2655 -446.14021 -528.38307 0 14900 -528.38308 -528.38308 -3190.5683 -711.8513 -2002.6703 -6857.1832 -528.38308 0 15000 -528.38308 -528.38308 -19791.698 -3469.7375 -15108.409 -40796.949 -528.38308 0 15100 -528.38309 -528.38309 -1605.554 -448.89669 -751.92983 -3615.8354 -528.38309 0 15200 -530.65661 -530.65661 175809.24 -68428.405 251835.6 344020.51 -530.65661 0 15214 -530.65694 -530.65694 -19030.8 -19542.422 -11629.941 -25920.037 -530.65694 0 Loop time of 3.79377 on 1 procs for 466 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.383065826 -530.656932918 -530.656936557 Force two-norm initial, final = 34.1463 38.8025 Force max component initial, final = 30.626 20.2703 Final line search alpha, max atom move = 1.11858e-08 2.26739e-07 Iterations, force evaluations = 466 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9689 | 2.9689 | 2.9689 | 0.0 | 78.26 Neigh | 0.29008 | 0.29008 | 0.29008 | 0.0 | 7.65 Comm | 0.13822 | 0.13822 | 0.13822 | 0.0 | 3.64 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.0050397 | 0.0050397 | 0.0050397 | 0.0 | 0.13 Other | | 0.3915 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 722 Dangerous builds = 68 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15214 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15214 -530.65694 -530.65694 -19030.793 -19542.421 -11629.936 -25920.023 -530.65694 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 15214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15214 -530.65694 -530.65694 -19030.793 -19542.421 -11629.936 -25920.023 -530.65694 0 15300 -530.65712 -530.65712 -17393.404 -21532.164 -7315.5964 -23332.452 -530.65712 0 15400 -530.65724 -530.65724 -62883.627 -48582.899 -17744.669 -122323.31 -530.65724 0 15401 -530.65724 -530.65724 -62883.627 -48582.899 -17744.669 -122323.31 -530.65724 0 Loop time of 1.44094 on 1 procs for 187 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.656936557 -530.657244153 -530.657244153 Force two-norm initial, final = 38.8531 111.897 Force max component initial, final = 20.3514 96.0415 Final line search alpha, max atom move = 2.54203e-08 2.44141e-06 Iterations, force evaluations = 187 3778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1504 | 1.1504 | 1.1504 | 0.0 | 79.84 Neigh | 0.083377 | 0.083377 | 0.083377 | 0.0 | 5.79 Comm | 0.051291 | 0.051291 | 0.051291 | 0.0 | 3.56 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.0020504 | 0.0020504 | 0.0020504 | 0.0 | 0.14 Other | | 0.1538 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 200 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15401 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15401 -530.65724 -530.65724 -62883.631 -48582.9 -17744.672 -122323.32 -530.65724 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 15401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15401 -530.65724 -530.65724 -62883.631 -48582.9 -17744.672 -122323.32 -530.65724 0 15500 -530.65933 -530.65933 -54429.007 -50601.397 -5728.9228 -106956.7 -530.65933 0 15600 -530.6595 -530.6595 -81929.265 -29081.551 -62257.583 -154448.66 -530.6595 0 15700 -530.65976 -530.65976 -23426.569 -4992.5893 -34518.713 -30768.404 -530.65976 0 15761 -530.66005 -530.66005 -59984.609 -48570.452 -13837.324 -117546.05 -530.66005 0 Loop time of 2.60208 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 = -530.657244153 -530.660047059 -530.660047059 Force two-norm initial, final = 111.898 108.813 Force max component initial, final = 96.0421 92.2633 Final line search alpha, max atom move = 2.64613e-08 2.44141e-06 Iterations, force evaluations = 360 7117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0976 | 2.0976 | 2.0976 | 0.0 | 80.61 Neigh | 0.13266 | 0.13266 | 0.13266 | 0.0 | 5.10 Comm | 0.092106 | 0.092106 | 0.092106 | 0.0 | 3.54 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.0036361 | 0.0036361 | 0.0036361 | 0.0 | 0.14 Other | | 0.276 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 331 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15761 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15761 -530.66005 -530.66005 -59984.608 -48570.452 -13837.323 -117546.05 -530.66005 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: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 15761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15761 -530.66005 -530.66005 -59984.608 -48570.452 -13837.323 -117546.05 -530.66005 0 15800 -530.66019 -530.66019 -62176.808 -26955.266 -44710.27 -114864.89 -530.66019 0 15900 -530.66042 -530.66042 -70902.32 20132.297 -115979.32 -116859.94 -530.66042 0 15919 -530.66046 -530.66046 -59302.599 -48612.24 -12940.02 -116355.54 -530.66046 0 Loop time of 1.13507 on 1 procs for 158 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.660047059 -530.660461169 -530.660461169 Force two-norm initial, final = 108.817 108.087 Force max component initial, final = 92.2703 91.3316 Final line search alpha, max atom move = 2.67312e-08 2.44141e-06 Iterations, force evaluations = 158 3119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91268 | 0.91268 | 0.91268 | 0.0 | 80.41 Neigh | 0.060032 | 0.060032 | 0.060032 | 0.0 | 5.29 Comm | 0.040135 | 0.040135 | 0.040135 | 0.0 | 3.54 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.0015926 | 0.0015926 | 0.0015926 | 0.0 | 0.14 Other | | 0.1206 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 156 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15919 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15919 -530.66046 -530.66046 -59302.599 -48612.24 -12940.021 -116355.54 -530.66046 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 15919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15919 -530.66046 -530.66046 -59302.599 -48612.24 -12940.021 -116355.54 -530.66046 0 15942 -530.66051 -530.66051 -21898.382 -19225.016 -13815.58 -32654.55 -530.66051 0 Loop time of 0.191373 on 1 procs for 23 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.660461169 -530.660505265 -530.660505265 Force two-norm initial, final = 108.087 33.9132 Force max component initial, final = 91.3326 25.6319 Final line search alpha, max atom move = 4.76243e-08 1.2207e-06 Iterations, force evaluations = 23 475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15191 | 0.15191 | 0.15191 | 0.0 | 79.38 Neigh | 0.011625 | 0.011625 | 0.011625 | 0.0 | 6.07 Comm | 0.0070148 | 0.0070148 | 0.0070148 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.14 Other | | 0.02056 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 26 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15942 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15942 -530.66051 -530.66051 -21898.382 -19225.016 -13815.579 -32654.549 -530.66051 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 15942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15942 -530.66051 -530.66051 -21898.382 -19225.016 -13815.579 -32654.549 -530.66051 0 16000 -530.66059 -530.66059 -59966.116 -23575.127 -46800.762 -109522.46 -530.66059 0 16100 -530.66093 -530.66093 -22153.542 -18862.384 -14407.979 -33190.264 -530.66093 0 16200 -530.66104 -530.66104 -364.46269 -8272.8318 -6221.0667 13400.51 -530.66104 0 16300 -530.66111 -530.66111 -8291.1112 -9994.0594 -11988.421 -2890.853 -530.66111 0 16400 -530.66118 -530.66118 -41588.503 -17592.693 -35805.115 -71367.7 -530.66118 0 16431 -530.6612 -530.6612 -24503.225 -13685.242 -23575.853 -36248.58 -530.6612 0 Loop time of 3.56473 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 = max force evaluations Energy initial, next-to-last, final = -530.660505265 -530.661196486 -530.661197209 Force two-norm initial, final = 33.9132 36.2622 Force max component initial, final = 25.632 28.4509 Final line search alpha, max atom move = 2.17069e-08 6.1758e-07 Iterations, force evaluations = 489 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9512 | 2.9512 | 2.9512 | 0.0 | 82.79 Neigh | 0.097714 | 0.097714 | 0.097714 | 0.0 | 2.74 Comm | 0.12307 | 0.12307 | 0.12307 | 0.0 | 3.45 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.0050688 | 0.0050688 | 0.0050688 | 0.0 | 0.14 Other | | 0.3876 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 246 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16431 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16431 -530.6612 -530.6612 -24503.225 -13685.242 -23575.853 -36248.581 -530.6612 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 16431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16431 -530.6612 -530.6612 -24503.225 -13685.242 -23575.853 -36248.581 -530.6612 0 16500 -530.66124 -530.66124 -63801.775 -22653.407 -51696.638 -117055.28 -530.66124 0 16600 -530.66131 -530.66131 -8283.0125 -9957.9537 -11955.738 -2935.3457 -530.66131 0 16700 -530.66138 -530.66138 -39080.998 -16979.86 -33990.476 -66272.656 -530.66138 0 16800 -530.66419 -530.66419 -4856.081 -22154.299 8771.4606 -1185.4049 -530.66419 0 16900 -530.66429 -530.66429 -24259.037 -11088.604 -25635.68 -36052.828 -530.66429 0 16917 -530.6643 -530.6643 -2913.1196 -23935.325 13158.149 2037.8167 -530.6643 0 Loop time of 3.54369 on 1 procs for 486 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -530.661197209 -530.664304125 -530.664304893 Force two-norm initial, final = 36.2622 32.3768 Force max component initial, final = 28.4514 18.785 Final line search alpha, max atom move = 4.23799e-08 7.96108e-07 Iterations, force evaluations = 486 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9246 | 2.9246 | 2.9246 | 0.0 | 82.53 Neigh | 0.10622 | 0.10622 | 0.10622 | 0.0 | 3.00 Comm | 0.12306 | 0.12306 | 0.12306 | 0.0 | 3.47 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.005022 | 0.005022 | 0.005022 | 0.0 | 0.14 Other | | 0.3847 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 260 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16917 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16917 -530.6643 -530.6643 -2913.1194 -23935.325 13158.149 2037.817 -530.6643 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: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 16917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16917 -530.6643 -530.6643 -2913.1194 -23935.325 13158.149 2037.817 -530.6643 0 17000 -530.66439 -530.66439 -21358.948 -18381.167 -12966.121 -32729.557 -530.66439 0 17001 -530.66439 -530.66439 -21358.944 -18381.166 -12966.118 -32729.548 -530.66439 0 Loop time of 0.595242 on 1 procs for 84 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 = -530.664304893 -530.664394962 -530.664394962 Force two-norm initial, final = 32.3743 33.4517 Force max component initial, final = 18.7817 25.6821 Final line search alpha, max atom move = 4.75312e-08 1.2207e-06 Iterations, force evaluations = 84 1689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48266 | 0.48266 | 0.48266 | 0.0 | 81.09 Neigh | 0.028076 | 0.028076 | 0.028076 | 0.0 | 4.72 Comm | 0.021368 | 0.021368 | 0.021368 | 0.0 | 3.59 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.13 Other | | 0.06233 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 69 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17001 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17001 -530.66439 -530.66439 -21358.944 -18381.166 -12966.118 -32729.548 -530.66439 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 17001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17001 -530.66439 -530.66439 -21358.944 -18381.166 -12966.118 -32729.548 -530.66439 0 17100 -530.66454 -530.66454 -825.06568 -6268.9913 -8070.7547 11864.549 -530.66454 0 17200 -530.67688 -530.67688 -63085.251 -24323.334 -41857.689 -123074.73 -530.67688 0 17300 -530.67698 -530.67698 7994.7025 -23903.193 29902.177 17985.124 -530.67698 0 17400 -530.67706 -530.67706 -33991.968 -9798.4281 -31460.64 -60716.837 -530.67706 0 17500 -530.68128 -530.68128 -22091.87 -9043.9943 -17952.182 -39279.434 -530.68128 0 17507 -530.68128 -530.68128 7361.5435 1906.8633 -2561.1845 22738.952 -530.68128 0 Loop time of 3.66577 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 = max force evaluations Energy initial, next-to-last, final = -530.664394962 -530.681276944 -530.681279906 Force two-norm initial, final = 33.4517 18.2545 Force max component initial, final = 25.6822 17.7972 Final line search alpha, max atom move = 7.79742e-08 1.38772e-06 Iterations, force evaluations = 506 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9421 | 2.9421 | 2.9421 | 0.0 | 80.26 Neigh | 0.20298 | 0.20298 | 0.20298 | 0.0 | 5.54 Comm | 0.13034 | 0.13034 | 0.13034 | 0.0 | 3.56 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.0051055 | 0.0051055 | 0.0051055 | 0.0 | 0.14 Other | | 0.3851 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 516 Dangerous builds = 4 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17507 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17507 -530.68128 -530.68128 7361.5436 1906.8633 -2561.1844 22738.952 -530.68128 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: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 17507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17507 -530.68128 -530.68128 7361.5436 1906.8633 -2561.1844 22738.952 -530.68128 0 17600 -530.68739 -530.68739 -186699.22 -150960.28 8141.5626 -417278.94 -530.68739 0 17686 -530.6878 -530.6878 -3925.7475 -3304.8497 -2300.9465 -6171.4465 -530.6878 0 Loop time of 1.33736 on 1 procs for 179 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 = -530.681279906 -530.687796367 -530.687796367 Force two-norm initial, final = 18.2657 7.8525 Force max component initial, final = 17.8091 4.82613 Final line search alpha, max atom move = 1.26464e-07 6.10333e-07 Iterations, force evaluations = 179 3604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0627 | 1.0627 | 1.0627 | 0.0 | 79.46 Neigh | 0.085595 | 0.085595 | 0.085595 | 0.0 | 6.40 Comm | 0.047611 | 0.047611 | 0.047611 | 0.0 | 3.56 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.0018437 | 0.0018437 | 0.0018437 | 0.0 | 0.14 Other | | 0.1396 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 215 Dangerous builds = 26 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17686 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17686 -530.6878 -530.6878 -3925.7475 -3304.8497 -2300.9465 -6171.4465 -530.6878 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: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 17686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17686 -530.6878 -530.6878 -3925.7475 -3304.8497 -2300.9465 -6171.4465 -530.6878 0 17700 -530.6878 -530.6878 -57607.2 -16172.603 -39666.311 -116982.69 -530.6878 0 17800 -530.68812 -530.68812 -14144.602 8671.2312 -28380.589 -22724.448 -530.68812 0 17900 -530.68816 -530.68816 -11768.529 -11342.827 584.42587 -24547.187 -530.68816 0 18000 -530.68818 -530.68818 -16528.565 -8143.8609 -8472.8287 -32969.004 -530.68818 0 18069 -530.68819 -530.68819 -17475.704 -9057.4576 -8218.0725 -35151.581 -530.68819 0 Loop time of 2.98301 on 1 procs for 383 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.687796367 -530.688191179 -530.688191179 Force two-norm initial, final = 7.85294 30.8084 Force max component initial, final = 4.82832 27.4996 Final line search alpha, max atom move = 4.43899e-08 1.2207e-06 Iterations, force evaluations = 383 8112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3767 | 2.3767 | 2.3767 | 0.0 | 79.67 Neigh | 0.18602 | 0.18602 | 0.18602 | 0.0 | 6.24 Comm | 0.10606 | 0.10606 | 0.10606 | 0.0 | 3.56 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.0040326 | 0.0040326 | 0.0040326 | 0.0 | 0.14 Other | | 0.3101 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 463 Dangerous builds = 86 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18069 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18069 -530.68819 -530.68819 -17475.704 -9057.4576 -8218.0725 -35151.581 -530.68819 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 18069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18069 -530.68819 -530.68819 -17475.704 -9057.4576 -8218.0725 -35151.581 -530.68819 0 18094 -530.68819 -530.68819 -4747.4416 -2854.2984 -3537.1221 -7850.9043 -530.68819 0 Loop time of 0.189664 on 1 procs for 25 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 = -530.688191179 -530.688194512 -530.688194512 Force two-norm initial, final = 30.8091 8.59237 Force max component initial, final = 27.5003 6.14204 Final line search alpha, max atom move = 9.93727e-08 6.10352e-07 Iterations, force evaluations = 25 531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15053 | 0.15053 | 0.15053 | 0.0 | 79.36 Neigh | 0.012654 | 0.012654 | 0.012654 | 0.0 | 6.67 Comm | 0.0067096 | 0.0067096 | 0.0067096 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.14 Other | | 0.01951 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 34 Dangerous builds = 9 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18094 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18094 -530.68819 -530.68819 -4747.4416 -2854.2984 -3537.1221 -7850.9043 -530.68819 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: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 18094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18094 -530.68819 -530.68819 -4747.4416 -2854.2984 -3537.1221 -7850.9043 -530.68819 0 18100 -530.6882 -530.6882 -20781.751 -8936.2626 -11728.359 -41680.631 -530.6882 0 18184 -530.68821 -530.68821 -3022.8094 -3197.9122 -1325.9378 -4544.5783 -530.68821 0 Loop time of 0.678675 on 1 procs for 90 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -530.688194512 -530.688209551 -530.688209551 Force two-norm initial, final = 8.59237 6.97793 Force max component initial, final = 6.14204 3.64548 Final line search alpha, max atom move = 1.71669e-07 6.25816e-07 Iterations, force evaluations = 90 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55358 | 0.55358 | 0.55358 | 0.0 | 81.57 Neigh | 0.028857 | 0.028857 | 0.028857 | 0.0 | 4.25 Comm | 0.023597 | 0.023597 | 0.023597 | 0.0 | 3.48 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.13 Other | | 0.07171 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 72 Dangerous builds = 13 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18184 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18184 -530.68821 -530.68821 -3022.8094 -3197.9122 -1325.9378 -4544.5783 -530.68821 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 18184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18184 -530.68821 -530.68821 -3022.8094 -3197.9122 -1325.9378 -4544.5783 -530.68821 0 18200 -530.68821 -530.68821 24.012143 1096.9258 -3930.6366 2905.7472 -530.68821 0 18300 -530.68824 -530.68824 6841.8551 1303.2794 2720.4212 16501.865 -530.68824 0 18400 -530.68826 -530.68826 -4314.4218 -3079.1771 -2768.7744 -7095.314 -530.68826 0 18500 -530.68835 -530.68835 -4350.537 -2990.0647 -2881.897 -7179.6494 -530.68835 0 18600 -530.68836 -530.68836 -5705.0089 -3055.171 -4163.8783 -9895.9772 -530.68836 0 18655 -530.68837 -530.68837 -1088.7399 -463.69533 -2916.9461 114.42174 -530.68837 0 Loop time of 3.75681 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 = max force evaluations Energy initial, next-to-last, final = -530.688209551 -530.688365242 -530.688365263 Force two-norm initial, final = 6.97793 3.84682 Force max component initial, final = 3.64548 2.28204 Final line search alpha, max atom move = 4.67813e-08 1.06757e-07 Iterations, force evaluations = 471 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9977 | 2.9977 | 2.9977 | 0.0 | 79.79 Neigh | 0.22377 | 0.22377 | 0.22377 | 0.0 | 5.96 Comm | 0.13428 | 0.13428 | 0.13428 | 0.0 | 3.57 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.0050983 | 0.0050983 | 0.0050983 | 0.0 | 0.14 Other | | 0.3959 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 554 Dangerous builds = 124 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18655 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18655 -530.68837 -530.68837 -1088.7399 -463.69533 -2916.9461 114.42174 -530.68837 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 18655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18655 -530.68837 -530.68837 -1088.7399 -463.69533 -2916.9461 114.42174 -530.68837 0 18700 -530.68839 -530.68839 -18467.685 -8230.5134 -10226.04 -36946.502 -530.68839 0 18800 -530.68871 -530.68871 -15017.532 -10053.197 -4162.6286 -30836.771 -530.68871 0 18900 -532.09312 -532.09312 -2304999.9 4803721.5 -8587089.6 -3131631.7 -532.09312 0 19000 -532.77897 -532.77897 -65110.386 -31198.319 -9075.0939 -155057.74 -532.77897 0 19008 -532.77897 -532.77897 -64992.43 -31164.582 -9000.9672 -154811.74 -532.77897 0 Loop time of 2.70023 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 = -530.688365263 -532.778967919 -532.778967919 Force two-norm initial, final = 3.8468 125.757 Force max component initial, final = 2.282 120.372 Final line search alpha, max atom move = 2.02822e-08 2.44141e-06 Iterations, force evaluations = 353 7150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1349 | 2.1349 | 2.1349 | 0.0 | 79.06 Neigh | 0.18301 | 0.18301 | 0.18301 | 0.0 | 6.78 Comm | 0.097062 | 0.097062 | 0.097062 | 0.0 | 3.59 Output | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.00 Modify | 0.0036013 | 0.0036013 | 0.0036013 | 0.0 | 0.13 Other | | 0.2816 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 451 Dangerous builds = 48 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19008 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19008 -532.77897 -532.77897 -64992.43 -31164.582 -9000.9672 -154811.74 -532.77897 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 19008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19008 -532.77897 -532.77897 -64992.43 -31164.582 -9000.9672 -154811.74 -532.77897 0 19100 -532.77905 -532.77905 -10082.008 5193.9246 -1507.7342 -33932.213 -532.77905 0 19200 -532.77912 -532.77912 -10235.357 5367.06 -1919.1561 -34153.974 -532.77912 0 19300 -532.77915 -532.77915 3218.8922 7436.7139 8849.9323 -6629.9696 -532.77915 0 19352 -532.77924 -532.77924 -69765.673 -26832.5 -19557.566 -162906.95 -532.77924 0 Loop time of 2.68074 on 1 procs for 344 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -532.778967919 -532.779244234 -532.779244234 Force two-norm initial, final = 126.08 131.436 Force max component initial, final = 120.717 127.033 Final line search alpha, max atom move = 1.92187e-08 2.44141e-06 Iterations, force evaluations = 344 6967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0838 | 2.0838 | 2.0838 | 0.0 | 77.73 Neigh | 0.2224 | 0.2224 | 0.2224 | 0.0 | 8.30 Comm | 0.097544 | 0.097544 | 0.097544 | 0.0 | 3.64 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.0036936 | 0.0036936 | 0.0036936 | 0.0 | 0.14 Other | | 0.2732 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 554 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19352 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19352 -532.77924 -532.77924 -69765.673 -26832.5 -19557.566 -162906.95 -532.77924 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 19352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19352 -532.77924 -532.77924 -69765.673 -26832.5 -19557.566 -162906.95 -532.77924 0 19400 -532.77927 -532.77927 27355.709 19462.172 17276.473 45328.482 -532.77927 0 19500 -532.77929 -532.77929 17982.126 14127.967 14844.586 24973.825 -532.77929 0 19600 -532.77935 -532.77935 -9778.3504 4130.0992 61.98036 -33527.131 -532.77935 0 19700 -532.77985 -532.77985 -10877.516 4938.9618 -2304.7718 -35266.739 -532.77985 0 19800 -532.77992 -532.77992 -38495.62 -1155.1547 -22050.33 -92281.376 -532.77992 0 19814 -532.77992 -532.77992 -10833.396 6410.885 -4211.6409 -34699.433 -532.77992 0 Loop time of 3.56461 on 1 procs for 462 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 = -532.779244234 -532.7799188 -532.7799188 Force two-norm initial, final = 131.435 28.6193 Force max component initial, final = 127.032 27.0603 Final line search alpha, max atom move = 4.51105e-08 1.2207e-06 Iterations, force evaluations = 462 9356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7802 | 2.7802 | 2.7802 | 0.0 | 78.00 Neigh | 0.28546 | 0.28546 | 0.28546 | 0.0 | 8.01 Comm | 0.12984 | 0.12984 | 0.12984 | 0.0 | 3.64 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.004802 | 0.004802 | 0.004802 | 0.0 | 0.13 Other | | 0.3642 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 718 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19814 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19814 -532.77992 -532.77992 -10833.396 6410.885 -4211.6409 -34699.433 -532.77992 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 19814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19814 -532.77992 -532.77992 -10833.396 6410.885 -4211.6409 -34699.433 -532.77992 0 19847 -532.77992 -532.77992 -8788.3773 2662.3078 2735.3019 -31762.742 -532.77992 0 Loop time of 0.28789 on 1 procs for 33 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -532.7799188 -532.77992146 -532.77992146 Force two-norm initial, final = 28.6189 25.437 Force max component initial, final = 27.0598 24.7697 Final line search alpha, max atom move = 4.92821e-08 1.2207e-06 Iterations, force evaluations = 33 671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2222 | 0.2222 | 0.2222 | 0.0 | 77.18 Neigh | 0.030665 | 0.030665 | 0.030665 | 0.0 | 10.65 Comm | 0.0094709 | 0.0094709 | 0.0094709 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.12 Other | | 0.02521 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 62 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19847 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19847 -532.77992 -532.77992 -8788.3773 2662.3078 2735.3019 -31762.742 -532.77992 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: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 19847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19847 -532.77992 -532.77992 -8788.3773 2662.3078 2735.3019 -31762.742 -532.77992 0 19900 -532.77994 -532.77994 -46506.968 -7472.406 -21834.721 -110213.78 -532.77994 0 20000 -532.77998 -532.77998 -512.54045 -701.91065 15403.036 -16238.747 -532.77998 0 20074 -532.78001 -532.78001 -7025.6657 13364.874 -9521.3658 -24920.505 -532.78001 0 Loop time of 2.06674 on 1 procs for 227 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -532.77992146 -532.780012035 -532.780012035 Force two-norm initial, final = 25.437 26.1306 Force max component initial, final = 24.7697 19.4341 Final line search alpha, max atom move = 6.28123e-08 1.2207e-06 Iterations, force evaluations = 227 4696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6157 | 1.6157 | 1.6157 | 0.0 | 78.18 Neigh | 0.16834 | 0.16834 | 0.16834 | 0.0 | 8.15 Comm | 0.084404 | 0.084404 | 0.084404 | 0.0 | 4.08 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.0023654 | 0.0023654 | 0.0023654 | 0.0 | 0.11 Other | | 0.1959 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 380 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20074 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20074 -532.78001 -532.78001 -7025.6657 13364.874 -9521.3658 -24920.505 -532.78001 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: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 20074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20074 -532.78001 -532.78001 -7025.6657 13364.874 -9521.3658 -24920.505 -532.78001 0 20080 -532.78001 -532.78001 -7025.2157 13364.987 -9521.0622 -24919.572 -532.78001 0 Loop time of 0.0467029 on 1 procs for 6 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -532.780012035 -532.780012035 -532.780012035 Force two-norm initial, final = 26.1306 26.13 Force max component initial, final = 19.434 19.4333 Final line search alpha, max atom move = 6.28148e-08 1.2207e-06 Iterations, force evaluations = 6 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035577 | 0.035577 | 0.035577 | 0.0 | 76.18 Neigh | 0.0046721 | 0.0046721 | 0.0046721 | 0.0 | 10.00 Comm | 0.0018179 | 0.0018179 | 0.0018179 | 0.0 | 3.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.11 Other | | 0.004584 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 12 Dangerous builds = 1 Total wall time: 0:02:46 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (4.3111 2.48902 117.872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 2 1 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.7954 -514.7954 4206.9349 -138.51823 -138.51823 12897.841 -514.7954 0 100 -515.507 -515.507 -14.425402 91.656971 51.997456 -186.93063 -515.507 0 200 -515.52704 -515.52704 10.322603 -130.92688 166.09812 -4.2034332 -515.52704 0 300 -515.52848 -515.52848 10.289079 24.265521 6.9081192 -0.30640345 -515.52848 0 400 -515.52899 -515.52899 -10.879342 76.573359 -63.319492 -45.891895 -515.52899 0 500 -515.52906 -515.52906 -6.3373175 -7.7719744 -6.3640263 -4.8759516 -515.52906 0 600 -517.5755 -517.5755 1759.7929 152.73956 2378.9873 2747.6518 -517.5755 0 700 -517.57553 -517.57553 -24935.303 -59613.172 2349.5002 -17542.238 -517.57553 0 800 -517.57558 -517.57558 -5106.4655 -15123.208 2306.1831 -2502.3712 -517.57558 0 900 -517.57596 -517.57596 141926.75 314997.62 1815.5505 108967.08 -517.57596 0 961 -517.5763 -517.5763 -1366.8987 -5593.7634 1528.9203 -35.853063 -517.5763 0 Loop time of 3.24472 on 1 procs for 961 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.795400519 -517.576301523 -517.576301523 Force two-norm initial, final = 11.3308 4.83954 Force max component initial, final = 10.182 4.42835 Final line search alpha, max atom move = 2.75656e-07 1.2207e-06 Iterations, force evaluations = 961 9793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5754 | 2.5754 | 2.5754 | 0.0 | 79.37 Neigh | 0.18604 | 0.18604 | 0.18604 | 0.0 | 5.73 Comm | 0.15757 | 0.15757 | 0.15757 | 0.0 | 4.86 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3256 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 534 Dangerous builds = 238 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961 -515.64685 -515.64685 145.00384 384.07988 1110.9151 -1059.9834 -515.64685 0 1000 -516.04513 -516.04513 870.94672 -1941.801 793.08698 3761.5542 -516.04513 0 1100 -520.13193 -520.13193 -54837.131 -45088.54 -13886.415 -105536.44 -520.13193 0 1200 -520.13288 -520.13288 10620.229 -6757.8789 -778.04728 39396.612 -520.13288 0 1300 -520.13323 -520.13323 -39677.374 -36062.984 -10762.069 -72207.071 -520.13323 0 1400 -520.13507 -520.13507 -46298.668 -39663.519 -11924.546 -87307.938 -520.13507 0 1500 -520.13798 -520.13798 -194465.96 -125624.3 -41156.602 -416616.97 -520.13798 0 1600 -520.13883 -520.13883 -110479.38 -76530.23 -24376.585 -230531.31 -520.13883 0 1700 -520.13942 -520.13942 6268.6845 -8376.7573 -1095.168 28277.979 -520.13942 0 1800 -520.13958 -520.13958 -7863.0721 -16592.111 -3893.9348 -3103.1706 -520.13958 0 1900 -520.13988 -520.13988 -6534.921 -15774.042 -3604.6493 -226.07157 -520.13988 0 2000 -522.1321 -522.1321 -2491.9349 -5987.7653 -479.72395 -1008.3153 -522.1321 0 2100 -522.13224 -522.13224 -649.66216 3597.3418 -8798.101 3251.7727 -522.13224 0 2200 -522.1324 -522.1324 12195.073 1014.036 4094.0732 31477.111 -522.1324 0 2300 -522.13261 -522.13261 6107.676 2026.5785 -1741.4525 18037.902 -522.13261 0 2400 -522.1334 -522.1334 -32732.96 -25865.569 -3927.0056 -68406.306 -522.1334 0 2500 -522.13604 -522.13604 -1409.9296 1715.6146 -6733.0157 787.61248 -522.13604 0 2600 -522.13669 -522.13669 -21929.454 -51.898395 -21121.111 -44615.353 -522.13669 0 2700 -522.13693 -522.13693 -1680.7887 -12950.674 8213.5989 -305.29126 -522.13693 0 2800 -522.18102 -522.18102 -380.82692 5151.594 2696.9807 -8991.0555 -522.18102 0 2900 -522.18116 -522.18116 1417.7201 4302.9069 4921.2103 -4970.9569 -522.18116 0 3000 -522.18124 -522.18124 -468.6583 -7993.4091 15928.696 -9341.2616 -522.18124 0 3100 -522.18127 -522.18127 -29524.219 -2055.1425 -13068.203 -73449.313 -522.18127 0 3121 -522.18129 -522.18129 -26892.984 18153.329 -31603.408 -67228.874 -522.18129 0 Loop time of 14.4233 on 1 procs for 2160 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 = -515.64684684 -522.181291593 -522.181291593 Force two-norm initial, final = 2.25563 63.9042 Force max component initial, final = 0.897179 53.1144 Final line search alpha, max atom move = 4.5965e-08 2.44141e-06 Iterations, force evaluations = 2160 43305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.524 | 11.524 | 11.524 | 0.0 | 79.90 Neigh | 0.86185 | 0.86185 | 0.86185 | 0.0 | 5.98 Comm | 0.53064 | 0.53064 | 0.53064 | 0.0 | 3.68 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.506 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 2403 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 : 3121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3121 -521.96236 -521.96236 -24406.051 18738.886 -31003.825 -60953.213 -521.96236 0 3200 -521.96254 -521.96254 12480.352 -3795.8324 21012.344 20224.544 -521.96254 0 3300 -521.9736 -521.9736 642.54775 -283.08704 3271.836 -1061.1057 -521.9736 0 3400 -521.97362 -521.97362 -26199.747 4231.5372 -22549.714 -60281.065 -521.97362 0 3495 -521.97364 -521.97364 -5645.5913 6595.5315 -8719.431 -14812.874 -521.97364 0 Loop time of 2.76624 on 1 procs for 374 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.962359666 -521.973637835 -521.973637835 Force two-norm initial, final = 58.9563 17.057 Force max component initial, final = 47.7047 11.6111 Final line search alpha, max atom move = 1.05132e-07 1.2207e-06 Iterations, force evaluations = 374 7853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1912 | 2.1912 | 2.1912 | 0.0 | 79.21 Neigh | 0.20022 | 0.20022 | 0.20022 | 0.0 | 7.24 Comm | 0.097946 | 0.097946 | 0.097946 | 0.0 | 3.54 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.0035615 | 0.0035615 | 0.0035615 | 0.0 | 0.13 Other | | 0.2733 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 538 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 : 3495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3495 -521.69428 -521.69428 -4504.3471 4960.2851 -5334.8769 -13138.45 -521.69428 0 3500 -521.69428 -521.69428 1190.5885 -6104.0684 10442.283 -766.44945 -521.69428 0 3600 -521.69438 -521.69438 -6254.1623 429.29111 -2127.2192 -17064.559 -521.69438 0 3700 -521.69945 -521.69945 -25501.175 -4307.6546 -13956.603 -58239.266 -521.69945 0 3800 -521.69949 -521.69949 -25649.815 -4285.6157 -14104.194 -58559.633 -521.69949 0 3900 -521.69952 -521.69952 -25628.028 -4285.8209 -14094.293 -58503.97 -521.69952 0 3942 -521.69954 -521.69954 156.25279 583.89501 1327.6329 -1442.7695 -521.69954 0 Loop time of 3.6197 on 1 procs for 447 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.694276939 -521.699539668 -521.699539819 Force two-norm initial, final = 14.898 6.4189 Force max component initial, final = 10.299 3.48423 Final line search alpha, max atom move = 4.45743e-08 1.55307e-07 Iterations, force evaluations = 447 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8415 | 2.8415 | 2.8415 | 0.0 | 78.50 Neigh | 0.28804 | 0.28804 | 0.28804 | 0.0 | 7.96 Comm | 0.12878 | 0.12878 | 0.12878 | 0.0 | 3.56 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.00 Modify | 0.0047066 | 0.0047066 | 0.0047066 | 0.0 | 0.13 Other | | 0.3566 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 771 Dangerous builds = 24 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3942 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3942 -521.69992 -521.69992 155.79362 588.94509 1324.2233 -1445.7875 -521.69992 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 3942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3942 -521.69992 -521.69992 155.79362 588.94509 1324.2233 -1445.7875 -521.69992 0 4000 -521.69994 -521.69994 -25612.404 -4284.4914 -14088.692 -58464.03 -521.69994 0 4100 -521.69998 -521.69998 -25591.053 -4284.7372 -14079.019 -58409.403 -521.69998 0 4200 -521.70002 -521.70002 -25569.948 -4285.0041 -14069.476 -58355.365 -521.70002 0 4300 -521.70005 -521.70005 -25549.099 -4285.2941 -14060.069 -58301.935 -521.70005 0 4377 -521.70008 -521.70008 -7099.1051 -802.77503 -3026.0794 -17468.461 -521.70008 0 Loop time of 3.29221 on 1 procs for 435 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.699920339 -521.700081547 -521.700082692 Force two-norm initial, final = 6.419 16.6537 Force max component initial, final = 3.48423 13.7006 Final line search alpha, max atom move = 2.67141e-08 3.66e-07 Iterations, force evaluations = 435 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5655 | 2.5655 | 2.5655 | 0.0 | 77.93 Neigh | 0.29786 | 0.29786 | 0.29786 | 0.0 | 9.05 Comm | 0.11762 | 0.11762 | 0.11762 | 0.0 | 3.57 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.0040998 | 0.0040998 | 0.0040998 | 0.0 | 0.12 Other | | 0.3071 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 870 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4377 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4377 -521.69988 -521.69988 -7098.8642 -805.44844 -3024.2754 -17466.869 -521.69988 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 4377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4377 -521.69988 -521.69988 -7098.8642 -805.44844 -3024.2754 -17466.869 -521.69988 0 4400 -521.69989 -521.69989 -25529.12 -4286.9308 -14051.045 -58249.385 -521.69989 0 4500 -521.69993 -521.69993 -25508.766 -4287.2589 -14041.901 -58197.139 -521.69993 0 4600 -521.69996 -521.69996 -25488.634 -4287.6087 -14032.869 -58145.425 -521.69996 0 4700 -521.7 -521.7 -25468.724 -4287.9766 -14023.954 -58094.242 -521.7 0 4800 -521.70003 -521.70003 -25449.638 -4288.3517 -14015.424 -58045.139 -521.70003 0 4807 -521.70004 -521.70004 4464.1292 1363.0339 3878.3197 8151.034 -521.70004 0 Loop time of 3.34352 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 = max force evaluations Energy initial, next-to-last, final = -521.699881333 -521.700037551 -521.700037678 Force two-norm initial, final = 16.6527 8.51595 Force max component initial, final = 13.6994 6.39299 Final line search alpha, max atom move = 5.32356e-07 3.40335e-06 Iterations, force evaluations = 430 10008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6068 | 2.6068 | 2.6068 | 0.0 | 77.97 Neigh | 0.29901 | 0.29901 | 0.29901 | 0.0 | 8.94 Comm | 0.11991 | 0.11991 | 0.11991 | 0.0 | 3.59 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.0042689 | 0.0042689 | 0.0042689 | 0.0 | 0.13 Other | | 0.3134 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 860 Dangerous builds = 10 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4807 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4807 -521.69986 -521.69986 4464.3473 1360.6576 3879.9249 8152.4592 -521.69986 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 4807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4807 -521.69986 -521.69986 4464.3473 1360.6576 3879.9249 8152.4592 -521.69986 0 4900 -521.69989 -521.69989 -25431.371 -4289.928 -14007.266 -57996.918 -521.69989 0 5000 -521.69993 -521.69993 -25412.106 -4290.3482 -13998.688 -57947.282 -521.69993 0 5100 -521.69996 -521.69996 -25393.041 -4290.7835 -13990.214 -57898.125 -521.69996 0 5200 -521.7 -521.7 -25374.188 -4291.2371 -13981.851 -57849.476 -521.7 0 5233 -521.70001 -521.70001 -7130.4951 -845.75807 -3069.5804 -17476.147 -521.70001 0 Loop time of 3.54242 on 1 procs for 426 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.69985855 -521.7000111 -521.700012227 Force two-norm initial, final = 8.51712 16.6617 Force max component initial, final = 6.39413 13.707 Final line search alpha, max atom move = 2.6911e-08 3.68869e-07 Iterations, force evaluations = 426 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7588 | 2.7588 | 2.7588 | 0.0 | 77.88 Neigh | 0.31143 | 0.31143 | 0.31143 | 0.0 | 8.79 Comm | 0.12684 | 0.12684 | 0.12684 | 0.0 | 3.58 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.0045357 | 0.0045357 | 0.0045357 | 0.0 | 0.13 Other | | 0.3408 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 852 Dangerous builds = 101 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5233 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5233 -521.69986 -521.69986 -7130.3 -847.83702 -3068.174 -17474.889 -521.69986 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 5233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5233 -521.69986 -521.69986 -7130.3 -847.83702 -3068.174 -17474.889 -521.69986 0 5300 -521.69988 -521.69988 -25356.114 -4292.7511 -13973.851 -57801.74 -521.69988 0 5400 -521.69991 -521.69991 -25337.652 -4293.2335 -13965.69 -57754.031 -521.69991 0 5500 -521.69995 -521.69995 -25319.375 -4293.7302 -13957.626 -57706.77 -521.69995 0 5600 -521.69998 -521.69998 -25301.831 -4294.2249 -13949.899 -57661.368 -521.69998 0 5664 -521.70001 -521.70001 -25290.343 -4294.5588 -13944.846 -57631.625 -521.70001 0 Loop time of 4.18161 on 1 procs for 431 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.699855377 -521.700007655 -521.700007685 Force two-norm initial, final = 16.6609 49.5922 Force max component initial, final = 13.7061 45.2025 Final line search alpha, max atom move = 5.00557e-07 2.26264e-05 Iterations, force evaluations = 431 10023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2537 | 3.2537 | 3.2537 | 0.0 | 77.81 Neigh | 0.37678 | 0.37678 | 0.37678 | 0.0 | 9.01 Comm | 0.15514 | 0.15514 | 0.15514 | 0.0 | 3.71 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.0046256 | 0.0046256 | 0.0046256 | 0.0 | 0.11 Other | | 0.3913 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 862 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5664 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5664 -521.69987 -521.69987 -25290.171 -4296.3403 -13943.639 -57630.535 -521.69987 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 5664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5664 -521.69987 -521.69987 -25290.171 -4296.3403 -13943.639 -57630.535 -521.69987 0 5700 -521.69989 -521.69989 -25284.474 -4295.6555 -13942.283 -57615.483 -521.69989 0 5800 -521.69992 -521.69992 -25266.749 -4296.1941 -13934.506 -57569.549 -521.69992 0 5900 -521.69996 -521.69996 -25249.186 -4296.743 -13926.81 -57524.004 -521.69996 0 6000 -521.69999 -521.69999 -25231.789 -4297.3039 -13919.201 -57478.862 -521.69999 0 6090 -521.70002 -521.70002 69.961147 479.58338 1214.0016 -1483.7015 -521.70002 0 Loop time of 4.7676 on 1 procs for 426 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.699873152 -521.700024112 -521.700024263 Force two-norm initial, final = 49.5915 6.39272 Force max component initial, final = 45.2018 3.47622 Final line search alpha, max atom move = 4.45088e-08 1.54723e-07 Iterations, force evaluations = 426 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7792 | 3.7792 | 3.7792 | 0.0 | 79.27 Neigh | 0.38348 | 0.38348 | 0.38348 | 0.0 | 8.04 Comm | 0.17347 | 0.17347 | 0.17347 | 0.0 | 3.64 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.00457 | 0.00457 | 0.00457 | 0.0 | 0.10 Other | | 0.4269 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 852 Dangerous builds = 107 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6090 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6090 -521.70009 -521.70009 69.878013 480.4369 1213.4228 -1484.2256 -521.70009 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 6090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6090 -521.70009 -521.70009 69.878013 480.4369 1213.4228 -1484.2256 -521.70009 0 6100 -521.70009 -521.70009 -25214.492 -4297.4823 -13911.67 -57434.323 -521.70009 0 6200 -521.70013 -521.70013 -25197.475 -4298.0628 -13904.276 -57390.086 -521.70013 0 6300 -521.70016 -521.70016 -25180.558 -4298.6582 -13896.915 -57346.102 -521.70016 0 6400 -521.7002 -521.7002 -25163.808 -4299.2663 -13889.639 -57302.518 -521.7002 0 6500 -521.70023 -521.70023 -25147.206 -4299.8844 -13882.44 -57259.294 -521.70023 0 6516 -521.70024 -521.70024 -25144.56 -4299.9836 -13881.293 -57252.405 -521.70024 0 Loop time of 5.27433 on 1 procs for 426 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.700088735 -521.700237025 -521.700237045 Force two-norm initial, final = 6.39272 49.2835 Force max component initial, final = 3.47622 44.9062 Final line search alpha, max atom move = 5.17521e-07 2.32399e-05 Iterations, force evaluations = 426 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1666 | 4.1666 | 4.1666 | 0.0 | 79.00 Neigh | 0.40094 | 0.40094 | 0.40094 | 0.0 | 7.60 Comm | 0.23448 | 0.23448 | 0.23448 | 0.0 | 4.45 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.0046053 | 0.0046053 | 0.0046053 | 0.0 | 0.09 Other | | 0.4676 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 852 Dangerous builds = 108 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6516 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6516 -521.7002 -521.7002 -25144.518 -4300.4197 -13880.997 -57252.137 -521.7002 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 6516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6516 -521.7002 -521.7002 -25144.518 -4300.4197 -13880.997 -57252.137 -521.7002 0 6600 -521.70023 -521.70023 -25131.028 -4300.7543 -13875.469 -57216.859 -521.70023 0 6700 -521.70027 -521.70027 -25114.723 -4301.3921 -13868.423 -57174.355 -521.70027 0 6800 -521.7003 -521.7003 -25098.571 -4302.0412 -13861.454 -57132.217 -521.7003 0 6900 -521.70034 -521.70034 -25082.553 -4302.6983 -13854.554 -57090.405 -521.70034 0 6942 -521.70035 -521.70035 38.793777 442.03026 1172.4901 -1498.139 -521.70035 0 Loop time of 5.32846 on 1 procs for 426 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.700204113 -521.700351832 -521.700351982 Force two-norm initial, final = 49.2835 6.38284 Force max component initial, final = 44.9061 3.47257 Final line search alpha, max atom move = 4.44895e-08 1.54493e-07 Iterations, force evaluations = 426 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.203 | 4.203 | 4.203 | 0.0 | 78.88 Neigh | 0.40466 | 0.40466 | 0.40466 | 0.0 | 7.59 Comm | 0.16406 | 0.16406 | 0.16406 | 0.0 | 3.08 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.00 Modify | 0.0050364 | 0.0050364 | 0.0050364 | 0.0 | 0.09 Other | | 0.5516 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 852 Dangerous builds = 107 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6942 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6942 -521.70037 -521.70037 38.772823 442.24594 1172.3439 -1498.2713 -521.70037 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 6942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6942 -521.70037 -521.70037 38.772823 442.24594 1172.3439 -1498.2713 -521.70037 0 7000 -521.70039 -521.70039 -25066.788 -4303.2801 -13847.811 -57049.271 -521.70039 0 7100 -521.70042 -521.70042 -25051.046 -4303.9556 -13841.053 -57008.129 -521.70042 0 7200 -521.70046 -521.70046 -25035.441 -4304.6404 -13834.364 -56967.317 -521.70046 0 7300 -521.70049 -521.70049 -25019.963 -4305.333 -13827.74 -56926.816 -521.70049 0 7368 -521.70051 -521.70051 -25009.522 -4305.8103 -13823.28 -56899.477 -521.70051 0 Loop time of 6.01917 on 1 procs for 426 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.700368273 -521.700513573 -521.700513584 Force two-norm initial, final = 6.38284 48.9964 Force max component initial, final = 3.47257 44.6303 Final line search alpha, max atom move = 5.34692e-07 2.38635e-05 Iterations, force evaluations = 426 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7609 | 4.7609 | 4.7609 | 0.0 | 79.10 Neigh | 0.42672 | 0.42672 | 0.42672 | 0.0 | 7.09 Comm | 0.25385 | 0.25385 | 0.25385 | 0.0 | 4.22 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.020961 | 0.020961 | 0.020961 | 0.0 | 0.35 Other | | 0.5566 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 852 Dangerous builds = 108 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7368 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7368 -521.70051 -521.70051 -25009.512 -4305.9187 -13823.206 -56899.41 -521.70051 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7368 -521.70051 -521.70051 -25009.512 -4305.9187 -13823.206 -56899.41 -521.70051 0 7400 -521.70052 -521.70052 -25004.816 -4306.1126 -13821.306 -56887.029 -521.70052 0 7500 -521.70055 -521.70055 -24989.601 -4306.8226 -13814.817 -56847.165 -521.70055 0 7600 -521.70058 -521.70058 -24974.505 -4307.5386 -13808.388 -56807.589 -521.70058 0 7700 -521.70062 -521.70062 -24959.543 -4308.2646 -13802.027 -56768.337 -521.70062 0 7794 -521.70065 -521.70065 8.8523341 405.80169 1132.5791 -1511.8238 -521.70065 0 Loop time of 6.35327 on 1 procs for 426 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.700505396 -521.700650343 -521.700650494 Force two-norm initial, final = 48.9965 6.37348 Force max component initial, final = 44.6304 3.46902 Final line search alpha, max atom move = 4.44711e-08 1.54271e-07 Iterations, force evaluations = 426 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0184 | 5.0184 | 5.0184 | 0.0 | 78.99 Neigh | 0.49687 | 0.49687 | 0.49687 | 0.0 | 7.82 Comm | 0.17892 | 0.17892 | 0.17892 | 0.0 | 2.82 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.0054057 | 0.0054057 | 0.0054057 | 0.0 | 0.09 Other | | 0.6536 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 852 Dangerous builds = 107 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7794 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7794 -521.70065 -521.70065 8.8470871 405.85575 1132.5425 -1511.857 -521.70065 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 7794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7794 -521.70065 -521.70065 8.8470871 405.85575 1132.5425 -1511.857 -521.70065 0 7800 -521.70066 -521.70066 -24944.853 -4308.992 -13795.831 -56729.735 -521.70066 0 7900 -521.70069 -521.70069 -24930.122 -4309.733 -13789.586 -56691.046 -521.70069 0 8000 -521.70072 -521.70072 -24915.516 -4310.4809 -13783.407 -56652.661 -521.70072 0 8100 -521.70076 -521.70076 -24901.025 -4311.2351 -13777.286 -56614.555 -521.70076 0 8200 -521.70079 -521.70079 -24886.647 -4311.9963 -13771.223 -56576.723 -521.70079 0 8220 -521.7008 -521.7008 -24883.79 -4312.1503 -13770.02 -56569.201 -521.7008 0 Loop time of 6.71228 on 1 procs for 426 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.700654577 -521.700797329 -521.700797335 Force two-norm initial, final = 6.37348 48.7279 Force max component initial, final = 3.46902 44.3723 Final line search alpha, max atom move = 5.5209e-07 2.44975e-05 Iterations, force evaluations = 426 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0928 | 5.0928 | 5.0928 | 0.0 | 75.87 Neigh | 0.54179 | 0.54179 | 0.54179 | 0.0 | 8.07 Comm | 0.30918 | 0.30918 | 0.30918 | 0.0 | 4.61 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.0056016 | 0.0056016 | 0.0056016 | 0.0 | 0.08 Other | | 0.7628 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 852 Dangerous builds = 108 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8220 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8220 -521.7008 -521.7008 -24883.788 -4312.1773 -13770.002 -56569.185 -521.7008 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 8220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8220 -521.7008 -521.7008 -24883.788 -4312.1773 -13770.002 -56569.185 -521.7008 0 8300 -521.70082 -521.70082 -24872.56 -4312.8023 -13765.33 -56539.549 -521.70082 0 8400 -521.70086 -521.70086 -24858.405 -4313.5769 -13759.38 -56502.26 -521.70086 0 8500 -521.70089 -521.70089 -24844.366 -4314.3589 -13753.489 -56465.251 -521.70089 0 8600 -521.70092 -521.70092 -24830.437 -4315.1479 -13747.654 -56428.509 -521.70092 0 8646 -521.70094 -521.70094 -19.978694 370.8526 1094.0989 -1524.8876 -521.70094 0 Loop time of 6.32653 on 1 procs for 426 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.700795291 -521.700937883 -521.700938034 Force two-norm initial, final = 48.728 6.36455 Force max component initial, final = 44.3724 3.46552 Final line search alpha, max atom move = 4.44536e-08 1.54054e-07 Iterations, force evaluations = 426 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8628 | 4.8628 | 4.8628 | 0.0 | 76.86 Neigh | 0.59135 | 0.59135 | 0.59135 | 0.0 | 9.35 Comm | 0.26591 | 0.26591 | 0.26591 | 0.0 | 4.20 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.016368 | 0.016368 | 0.016368 | 0.0 | 0.26 Other | | 0.5901 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 852 Dangerous builds = 107 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8646 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8646 -521.70094 -521.70094 -19.980006 370.86612 1094.0897 -1524.8958 -521.70094 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 8646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8646 -521.70094 -521.70094 -19.980006 370.86612 1094.0897 -1524.8958 -521.70094 0 8700 -521.70096 -521.70096 -24816.76 -4315.9572 -13741.969 -56392.356 -521.70096 0 8800 -521.70099 -521.70099 -24803.041 -4316.7582 -13736.24 -56356.124 -521.70099 0 8900 -521.70102 -521.70102 -24789.423 -4317.5651 -13730.563 -56320.142 -521.70102 0 9000 -521.70106 -521.70106 -24775.915 -4318.3795 -13724.942 -56284.424 -521.70106 0 9072 -521.70108 -521.70108 -24766.243 -4318.9677 -13720.922 -56258.84 -521.70108 0 Loop time of 6.5892 on 1 procs for 426 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.700939055 -521.701079653 -521.701079656 Force two-norm initial, final = 6.36455 48.4757 Force max component initial, final = 3.46552 44.1298 Final line search alpha, max atom move = 5.69755e-07 2.51432e-05 Iterations, force evaluations = 426 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0403 | 5.0403 | 5.0403 | 0.0 | 76.49 Neigh | 0.64909 | 0.64909 | 0.64909 | 0.0 | 9.85 Comm | 0.23798 | 0.23798 | 0.23798 | 0.0 | 3.61 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.021022 | 0.021022 | 0.021022 | 0.0 | 0.32 Other | | 0.6408 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 852 Dangerous builds = 108 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9072 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9072 -521.70108 -521.70108 -24766.243 -4318.9745 -13720.917 -56258.836 -521.70108 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 9072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9072 -521.70108 -521.70108 -24766.243 -4318.9745 -13720.917 -56258.836 -521.70108 0 9100 -521.70109 -521.70109 -24762.661 -4319.2243 -13719.472 -56249.288 -521.70109 0 9200 -521.70112 -521.70112 -24749.353 -4320.0505 -13713.952 -56214.057 -521.70112 0 9300 -521.70115 -521.70115 -24736.146 -4320.8825 -13708.484 -56179.072 -521.70115 0 9400 -521.70119 -521.70119 -24723.034 -4321.72 -13703.064 -56144.318 -521.70119 0 9498 -521.70122 -521.70122 -47.807507 337.07896 1056.9032 -1537.4046 -521.70122 0 Loop time of 5.06874 on 1 procs for 426 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.701079145 -521.701219758 -521.701219908 Force two-norm initial, final = 48.4759 6.356 Force max component initial, final = 44.1299 3.46203 Final line search alpha, max atom move = 4.44367e-08 1.53841e-07 Iterations, force evaluations = 426 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8985 | 3.8985 | 3.8985 | 0.0 | 76.91 Neigh | 0.46592 | 0.46592 | 0.46592 | 0.0 | 9.19 Comm | 0.13907 | 0.13907 | 0.13907 | 0.0 | 2.74 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.0049281 | 0.0049281 | 0.0049281 | 0.0 | 0.10 Other | | 0.5602 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 852 Dangerous builds = 107 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9498 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9498 -521.70122 -521.70122 -47.807834 337.08234 1056.9009 -1537.4067 -521.70122 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 9498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9498 -521.70122 -521.70122 -47.807834 337.08234 1056.9009 -1537.4067 -521.70122 0 9500 -521.70122 -521.70122 -24710.147 -4322.5777 -13697.779 -56110.084 -521.70122 0 9600 -521.70125 -521.70125 -24697.251 -4323.4324 -13692.469 -56075.851 -521.70125 0 9700 -521.70129 -521.70129 -24684.43 -4324.2878 -13687.198 -56041.804 -521.70129 0 9800 -521.70132 -521.70132 -24671.704 -4325.1493 -13681.975 -56007.989 -521.70132 0 9900 -521.70135 -521.70135 -24659.071 -4326.0159 -13676.799 -55974.399 -521.70135 0 9924 -521.70136 -521.70136 -24656.05 -4326.2242 -13675.562 -55966.364 -521.70136 0 Loop time of 6.31862 on 1 procs for 426 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.701220163 -521.701358964 -521.701358966 Force two-norm initial, final = 6.356 48.2382 Force max component initial, final = 3.46203 43.9013 Final line search alpha, max atom move = 5.87735e-07 2.58023e-05 Iterations, force evaluations = 426 10006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8498 | 4.8498 | 4.8498 | 0.0 | 76.75 Neigh | 0.57875 | 0.57875 | 0.57875 | 0.0 | 9.16 Comm | 0.2286 | 0.2286 | 0.2286 | 0.0 | 3.62 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.020871 | 0.020871 | 0.020871 | 0.0 | 0.33 Other | | 0.6404 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 852 Dangerous builds = 108 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9924 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9924 -521.70136 -521.70136 -24656.05 -4326.2259 -13675.561 -55966.363 -521.70136 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9924 -521.70136 -521.70136 -24656.05 -4326.2259 -13675.561 -55966.363 -521.70136 0 10000 -521.70138 -521.70138 -24646.684 -4326.911 -13671.769 -55941.371 -521.70138 0 10100 -521.70142 -521.70142 -24634.237 -4327.7894 -13666.688 -55908.233 -521.70142 0 10200 -521.70145 -521.70145 -24621.883 -4328.6743 -13661.654 -55875.32 -521.70145 0 10300 -521.70148 -521.70148 -24609.615 -4329.5638 -13656.664 -55842.615 -521.70148 0 10353 -521.7015 -521.7015 -7290.5555 -1059.0725 -3296.2846 -17516.309 -521.7015 0 Loop time of 5.33762 on 1 procs for 429 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.701358838 -521.701498066 -521.701499111 Force two-norm initial, final = 48.2383 16.7018 Force max component initial, final = 43.9014 13.7403 Final line search alpha, max atom move = 2.78754e-08 3.83017e-07 Iterations, force evaluations = 429 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0796 | 4.0796 | 4.0796 | 0.0 | 76.43 Neigh | 0.50225 | 0.50225 | 0.50225 | 0.0 | 9.41 Comm | 0.18679 | 0.18679 | 0.18679 | 0.0 | 3.50 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.004564 | 0.004564 | 0.004564 | 0.0 | 0.09 Other | | 0.5643 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 858 Dangerous builds = 108 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10353 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10353 -521.7015 -521.7015 -7290.5556 -1059.0717 -3296.2852 -17516.31 -521.7015 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 10353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10353 -521.7015 -521.7015 -7290.5556 -1059.0717 -3296.2852 -17516.31 -521.7015 0 10400 -521.70151 -521.70151 -24597.589 -4330.4801 -13651.819 -55810.467 -521.70151 0 10500 -521.70155 -521.70155 -24585.498 -4331.3809 -13646.92 -55778.194 -521.70155 0 10600 -521.70158 -521.70158 -24573.504 -4332.2889 -13642.07 -55746.152 -521.70158 0 10700 -521.70161 -521.70161 -24561.599 -4333.2028 -13637.267 -55714.327 -521.70161 0 10779 -521.70164 -521.70164 -7302.2799 -1074.6409 -3312.9914 -17519.207 -521.70164 0 Loop time of 5.47246 on 1 procs for 426 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.701499175 -521.701634483 -521.701635523 Force two-norm initial, final = 16.7019 16.7047 Force max component initial, final = 13.7404 13.7427 Final line search alpha, max atom move = 2.79425e-08 3.84006e-07 Iterations, force evaluations = 426 10012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3819 | 4.3819 | 4.3819 | 0.0 | 80.07 Neigh | 0.44394 | 0.44394 | 0.44394 | 0.0 | 8.11 Comm | 0.18704 | 0.18704 | 0.18704 | 0.0 | 3.42 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.00 Modify | 0.020364 | 0.020364 | 0.020364 | 0.0 | 0.37 Other | | 0.4391 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 852 Dangerous builds = 106 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10779 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10779 -521.70164 -521.70164 -7302.2799 -1074.6413 -3312.9911 -17519.207 -521.70164 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 10779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10779 -521.70164 -521.70164 -7302.2799 -1074.6413 -3312.9911 -17519.207 -521.70164 0 10800 -521.70164 -521.70164 -88.515635 287.6637 1002.4207 -1555.6313 -521.70164 0 10900 -521.70167 -521.70167 -91.563522 283.94718 998.3298 -1556.9675 -521.70167 0 11000 -521.70171 -521.70171 -94.604497 280.24236 994.25022 -1558.3061 -521.70171 0 11100 -521.70174 -521.70174 -97.631561 276.55082 990.18571 -1559.6312 -521.70174 0 11200 -521.70177 -521.70177 -24504.592 -4337.7914 -13614.439 -55561.545 -521.70177 0 11205 -521.70177 -521.70177 -7313.8387 -1089.9923 -3329.4707 -17522.053 -521.70177 0 Loop time of 5.31305 on 1 procs for 426 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.701635491 -521.701770215 -521.70177125 Force two-norm initial, final = 16.7048 16.7076 Force max component initial, final = 13.7428 13.7451 Final line search alpha, max atom move = 2.8008e-08 3.84973e-07 Iterations, force evaluations = 426 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2081 | 4.2081 | 4.2081 | 0.0 | 79.20 Neigh | 0.47971 | 0.47971 | 0.47971 | 0.0 | 9.03 Comm | 0.20046 | 0.20046 | 0.20046 | 0.0 | 3.77 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.00 Modify | 0.0045996 | 0.0045996 | 0.0045996 | 0.0 | 0.09 Other | | 0.42 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 852 Dangerous builds = 40 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11205 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11205 -521.70177 -521.70177 -7313.8387 -1089.9921 -3329.4709 -17522.053 -521.70177 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 11205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11205 -521.70177 -521.70177 -7313.8387 -1089.9921 -3329.4709 -17522.053 -521.70177 0 11300 -521.7018 -521.7018 -24493.348 -4338.7617 -13609.996 -55531.286 -521.7018 0 11400 -521.70183 -521.70183 -24482.033 -4339.7157 -13605.496 -55500.887 -521.70183 0 11500 -521.70187 -521.70187 -24470.812 -4340.6773 -13601.045 -55470.714 -521.70187 0 11600 -521.7019 -521.7019 -112.38869 258.605 970.39301 -1566.1641 -521.7019 0 11634 -521.70191 -521.70191 -24456.42 -4341.931 -13595.352 -55431.976 -521.70191 0 Loop time of 5.69675 on 1 procs for 429 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.701771266 -521.701906755 -521.701906762 Force two-norm initial, final = 16.7076 47.8046 Force max component initial, final = 13.7452 43.4838 Final line search alpha, max atom move = 6.24644e-07 2.71619e-05 Iterations, force evaluations = 429 10023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3497 | 4.3497 | 4.3497 | 0.0 | 76.35 Neigh | 0.57715 | 0.57715 | 0.57715 | 0.0 | 10.13 Comm | 0.19806 | 0.19806 | 0.19806 | 0.0 | 3.48 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.0047061 | 0.0047061 | 0.0047061 | 0.0 | 0.08 Other | | 0.5671 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 858 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11634 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11634 -521.70191 -521.70191 -24456.42 -4341.9311 -13595.352 -55431.976 -521.70191 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 11634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11634 -521.70191 -521.70191 -24456.42 -4341.9311 -13595.352 -55431.976 -521.70191 0 11700 -521.70193 -521.70193 -115.39307 254.98165 966.37651 -1567.5374 -521.70193 0 11800 -521.70196 -521.70196 -118.35202 251.37093 962.39929 -1568.8263 -521.70196 0 11900 -521.70199 -521.70199 -121.30659 247.77059 958.43097 -1570.1213 -521.70199 0 12000 -521.70202 -521.70202 -124.25215 244.18112 954.47452 -1571.4121 -521.70202 0 12065 -521.70204 -521.70204 3249.4155 879.64293 2971.54 5897.0637 -521.70204 0 Loop time of 5.85218 on 1 procs for 431 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.701906754 -521.702044822 -521.702044915 Force two-norm initial, final = 47.8048 7.1649 Force max component initial, final = 43.484 4.62602 Final line search alpha, max atom move = 4.9487e-07 2.28928e-06 Iterations, force evaluations = 431 10020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.477 | 4.477 | 4.477 | 0.0 | 76.50 Neigh | 0.52042 | 0.52042 | 0.52042 | 0.0 | 8.89 Comm | 0.18329 | 0.18329 | 0.18329 | 0.0 | 3.13 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.0050125 | 0.0050125 | 0.0050125 | 0.0 | 0.09 Other | | 0.6664 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 862 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12065 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12065 -521.70204 -521.70204 3249.4155 879.64299 2971.5399 5897.0637 -521.70204 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 12065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12065 -521.70204 -521.70204 3249.4155 879.64299 2971.5399 5897.0637 -521.70204 0 12100 -521.70205 -521.70205 -24406.532 -4346.5321 -13575.835 -55297.228 -521.70205 0 12200 -521.70209 -521.70209 -24395.9 -4347.5401 -13571.692 -55268.469 -521.70209 0 12300 -521.70212 -521.70212 -24385.35 -4348.5544 -13567.592 -55239.904 -521.70212 0 12400 -521.70215 -521.70215 -24374.89 -4349.5768 -13563.539 -55211.555 -521.70215 0 12496 -521.70218 -521.70218 -138.48842 226.85718 935.35339 -1577.6758 -521.70218 0 Loop time of 5.23262 on 1 procs for 431 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.702044919 -521.70217956 -521.70217971 Force two-norm initial, final = 7.16491 6.32856 Force max component initial, final = 4.62604 3.44994 Final line search alpha, max atom move = 4.43827e-08 1.53117e-07 Iterations, force evaluations = 431 10021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0242 | 4.0242 | 4.0242 | 0.0 | 76.91 Neigh | 0.46785 | 0.46785 | 0.46785 | 0.0 | 8.94 Comm | 0.21157 | 0.21157 | 0.21157 | 0.0 | 4.04 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.02073 | 0.02073 | 0.02073 | 0.0 | 0.40 Other | | 0.5082 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 810 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12496 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12496 -521.70218 -521.70218 -138.48842 226.85715 935.3534 -1577.6758 -521.70218 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 12496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12496 -521.70218 -521.70218 -138.48842 226.85715 935.3534 -1577.6758 -521.70218 0 12500 -521.70218 -521.70218 -138.63112 226.71719 935.17506 -1577.7856 -521.70218 0 12600 -521.70221 -521.70221 -141.52439 223.18934 931.28663 -1579.0491 -521.70221 0 12700 -521.70224 -521.70224 -144.40271 219.67405 927.41176 -1580.2939 -521.70224 0 12800 -521.70228 -521.70228 -147.27961 216.16752 923.54345 -1581.5498 -521.70228 0 12900 -521.70231 -521.70231 -150.14769 212.67064 919.68646 -1582.8002 -521.70231 0 12927 -521.70232 -521.70232 -7359.128 -1150.1895 -3394.1533 -17533.041 -521.70232 0 Loop time of 5.32124 on 1 procs for 431 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.702179708 -521.702315968 -521.702316983 Force two-norm initial, final = 6.32856 16.7187 Force max component initial, final = 3.44994 13.7543 Final line search alpha, max atom move = 2.82577e-08 3.88663e-07 Iterations, force evaluations = 431 10021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1553 | 4.1553 | 4.1553 | 0.0 | 78.09 Neigh | 0.50457 | 0.50457 | 0.50457 | 0.0 | 9.48 Comm | 0.17855 | 0.17855 | 0.17855 | 0.0 | 3.36 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.00 Modify | 0.021427 | 0.021427 | 0.021427 | 0.0 | 0.40 Other | | 0.4613 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 862 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12927 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12927 -521.70232 -521.70232 -7359.128 -1150.1895 -3394.1533 -17533.041 -521.70232 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 12927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12927 -521.70232 -521.70232 -7359.128 -1150.1895 -3394.1533 -17533.041 -521.70232 0 13000 -521.70234 -521.70234 -153.0317 209.1847 915.81969 -1584.0995 -521.70234 0 13100 -521.70237 -521.70237 -155.88441 205.70734 911.98272 -1585.3433 -521.70237 0 13200 -521.7024 -521.7024 -158.72604 202.2406 908.15738 -1586.5761 -521.7024 0 13300 -521.70243 -521.70243 -24285.73 -4359.0662 -13529.606 -54968.519 -521.70243 0 13358 -521.70245 -521.70245 -163.07612 196.93116 902.30009 -1588.4596 -521.70245 0 Loop time of 5.83467 on 1 procs for 431 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.702316984 -521.702452133 -521.702452283 Force two-norm initial, final = 16.7187 6.3212 Force max component initial, final = 13.7543 3.44644 Final line search alpha, max atom move = 4.43684e-08 1.52913e-07 Iterations, force evaluations = 431 10020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7238 | 4.7238 | 4.7238 | 0.0 | 80.96 Neigh | 0.46256 | 0.46256 | 0.46256 | 0.0 | 7.93 Comm | 0.14385 | 0.14385 | 0.14385 | 0.0 | 2.47 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.0047462 | 0.0047462 | 0.0047462 | 0.0 | 0.08 Other | | 0.4996 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 862 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13358 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13358 -521.70245 -521.70245 -163.07612 196.93115 902.3001 -1588.4596 -521.70245 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 13358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13358 -521.70245 -521.70245 -163.07612 196.93115 902.3001 -1588.4596 -521.70245 0 13400 -521.70247 -521.70247 -24276.264 -4360.1876 -13526.097 -54942.507 -521.70247 0 13500 -521.7025 -521.7025 -24266.749 -4361.2982 -13522.548 -54916.401 -521.7025 0 13600 -521.70253 -521.70253 -24257.317 -4362.4166 -13519.044 -54890.492 -521.70253 0 13700 -521.70256 -521.70256 -24247.983 -4363.546 -13515.592 -54864.811 -521.70256 0 13789 -521.70259 -521.70259 -7381.0017 -1179.3083 -3425.4731 -17538.224 -521.70259 0 Loop time of 4.99862 on 1 procs for 431 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.702452283 -521.702588089 -521.702589096 Force two-norm initial, final = 6.3212 16.7239 Force max component initial, final = 3.44644 13.7586 Final line search alpha, max atom move = 2.8373e-08 3.90373e-07 Iterations, force evaluations = 431 10022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8627 | 3.8627 | 3.8627 | 0.0 | 77.27 Neigh | 0.43293 | 0.43293 | 0.43293 | 0.0 | 8.66 Comm | 0.19347 | 0.19347 | 0.19347 | 0.0 | 3.87 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.00 Modify | 0.0047717 | 0.0047717 | 0.0047717 | 0.0 | 0.10 Other | | 0.5047 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 862 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13789 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13789 -521.70259 -521.70259 -7381.0017 -1179.3083 -3425.4731 -17538.224 -521.70259 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 13789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13789 -521.70259 -521.70259 -7381.0017 -1179.3083 -3425.4731 -17538.224 -521.70259 0 13800 -521.70259 -521.70259 -24238.878 -4364.7047 -13512.279 -54839.649 -521.70259 0 13900 -521.70262 -521.70262 -24229.726 -4365.8538 -13508.927 -54814.398 -521.70262 0 14000 -521.70266 -521.70266 -24220.657 -4367.0112 -13505.618 -54789.341 -521.70266 0 14100 -521.70269 -521.70269 -24211.687 -4368.18 -13502.365 -54764.516 -521.70269 0 14200 -521.70273 -521.70273 2972.5465 764.43478 2760.3288 5392.8759 -521.70273 0 14220 -521.70273 -521.70273 2970.0798 763.39875 2758.4398 5388.4008 -521.70273 0 Loop time of 4.96107 on 1 procs for 431 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.702589096 -521.702732843 -521.702732929 Force two-norm initial, final = 16.724 6.89652 Force max component initial, final = 13.7586 4.2272 Final line search alpha, max atom move = 4.86479e-07 2.05644e-06 Iterations, force evaluations = 431 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8143 | 3.8143 | 3.8143 | 0.0 | 76.88 Neigh | 0.48153 | 0.48153 | 0.48153 | 0.0 | 9.71 Comm | 0.14941 | 0.14941 | 0.14941 | 0.0 | 3.01 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.0046194 | 0.0046194 | 0.0046194 | 0.0 | 0.09 Other | | 0.5111 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 858 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14220 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14220 -521.70273 -521.70273 2970.0798 763.39875 2758.4398 5388.4008 -521.70273 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 14220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14220 -521.70273 -521.70273 2970.0798 763.39875 2758.4398 5388.4008 -521.70273 0 14300 -521.71122 -521.71122 -16108.093 -1999.5072 -10888.125 -35436.647 -521.71122 0 14400 -521.71143 -521.71143 -45477.899 -32891.328 -2628.5209 -100913.85 -521.71143 0 14500 -521.71143 -521.71143 -14549.202 -28777.238 17654.184 -32524.553 -521.71143 0 14600 -521.71182 -521.71182 -448.76799 260.59498 -823.89549 -783.00345 -521.71182 0 14693 -521.71189 -521.71189 -32567.874 5082.7838 -31168.702 -71617.704 -521.71189 0 Loop time of 4.62461 on 1 procs for 473 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.702732929 -521.711879872 -521.711887432 Force two-norm initial, final = 6.89654 64.5058 Force max component initial, final = 4.22722 56.2066 Final line search alpha, max atom move = 1.94484e-08 1.09313e-06 Iterations, force evaluations = 473 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6574 | 3.6574 | 3.6574 | 0.0 | 79.09 Neigh | 0.3657 | 0.3657 | 0.3657 | 0.0 | 7.91 Comm | 0.14478 | 0.14478 | 0.14478 | 0.0 | 3.13 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.00 Modify | 0.0048018 | 0.0048018 | 0.0048018 | 0.0 | 0.10 Other | | 0.4518 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 773 Dangerous builds = 16 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14693 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14693 -521.71189 -521.71189 -32567.874 5082.7838 -31168.702 -71617.704 -521.71189 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 14693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14693 -521.71189 -521.71189 -32567.874 5082.7838 -31168.702 -71617.704 -521.71189 0 14700 -521.71189 -521.71189 -5714.6677 -7546.6709 2970.3435 -12567.676 -521.71189 0 14800 -521.71218 -521.71218 -6622.7535 -7032.2933 1716.0413 -14552.009 -521.71218 0 14900 -521.71409 -521.71409 -25353.281 -8746.4535 -11431.668 -55881.722 -521.71409 0 15000 -523.94486 -523.94486 -7271.5285 5558.3523 -13946.815 -13426.123 -523.94486 0 15100 -523.95122 -523.95122 -4198.8935 4794.3924 -10279.65 -7111.4233 -523.95122 0 15164 -523.95126 -523.95126 -7456.8621 4573.9241 -12883.189 -14061.322 -523.95126 0 Loop time of 4.64668 on 1 procs for 471 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -521.711887432 -523.951263908 -523.951263908 Force two-norm initial, final = 64.5209 19.9775 Force max component initial, final = 56.2204 11.0313 Final line search alpha, max atom move = 1.1065e-07 1.22061e-06 Iterations, force evaluations = 471 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6753 | 3.6753 | 3.6753 | 0.0 | 79.10 Neigh | 0.29907 | 0.29907 | 0.29907 | 0.0 | 6.44 Comm | 0.15234 | 0.15234 | 0.15234 | 0.0 | 3.28 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.0049219 | 0.0049219 | 0.0049219 | 0.0 | 0.11 Other | | 0.5149 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 645 Dangerous builds = 12 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15164 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15164 -523.95126 -523.95126 -7432.0876 4575.6364 -12863.32 -14008.579 -523.95126 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 15164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15164 -523.95126 -523.95126 -7432.0876 4575.6364 -12863.32 -14008.579 -523.95126 0 15200 -523.95129 -523.95129 -50871.145 1566.3008 -47695.561 -106484.17 -523.95129 0 15300 -523.95136 -523.95136 -25852.674 3280.1657 -27615.981 -53222.206 -523.95136 0 15400 -523.95143 -523.95143 -7467.7007 4542.9668 -12858.756 -14087.313 -523.95143 0 15500 -526.46866 -526.46866 -48095.119 -81620.499 19653.911 -82318.77 -526.46866 0 15600 -526.46971 -526.46971 -19289.501 -276.19555 -38569.547 -19022.761 -526.46971 0 15654 -526.46997 -526.46997 1964.9878 -15272.147 -6614.3618 27781.472 -526.46997 0 Loop time of 6.53412 on 1 procs for 490 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -523.951263909 -526.469964422 -526.469965006 Force two-norm initial, final = 20.0389 29.3442 Force max component initial, final = 11.103 22.0503 Final line search alpha, max atom move = 6.76589e-08 1.4919e-06 Iterations, force evaluations = 490 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1929 | 5.1929 | 5.1929 | 0.0 | 79.47 Neigh | 0.35246 | 0.35246 | 0.35246 | 0.0 | 5.39 Comm | 0.1969 | 0.1969 | 0.1969 | 0.0 | 3.01 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.0050602 | 0.0050602 | 0.0050602 | 0.0 | 0.08 Other | | 0.7867 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 527 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15654 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15654 -526.46997 -526.46997 1964.9878 -15272.147 -6614.3618 27781.472 -526.46997 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 15654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15654 -526.46997 -526.46997 1964.9878 -15272.147 -6614.3618 27781.472 -526.46997 0 15700 -526.47011 -526.47011 -66879.002 -38138.769 -38502.602 -123995.64 -526.47011 0 15800 -526.47117 -526.47117 -12068.313 -18865.055 -13959.93 -3379.9535 -526.47117 0 15830 -526.4865 -526.4865 -171276.09 -42142.829 -114046.07 -357639.38 -526.4865 0 Loop time of 1.55718 on 1 procs for 176 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.469965006 -526.486500173 -526.486500173 Force two-norm initial, final = 29.5386 376.529 Force max component initial, final = 22.2778 286.467 Final line search alpha, max atom move = 1.70449e-08 4.88281e-06 Iterations, force evaluations = 176 3330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2711 | 1.2711 | 1.2711 | 0.0 | 81.63 Neigh | 0.065417 | 0.065417 | 0.065417 | 0.0 | 4.20 Comm | 0.052176 | 0.052176 | 0.052176 | 0.0 | 3.35 Output | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.00 Modify | 0.0015244 | 0.0015244 | 0.0015244 | 0.0 | 0.10 Other | | 0.1669 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 179 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15830 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15830 -526.4865 -526.4865 -171276.09 -42142.829 -114046.07 -357639.38 -526.4865 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 15830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15830 -526.4865 -526.4865 -171276.09 -42142.829 -114046.07 -357639.38 -526.4865 0 15900 -526.48713 -526.48713 -5792.9455 -14278.319 -10338.553 7238.0353 -526.48713 0 16000 -526.48738 -526.48738 -52172.894 -8167.9124 -53257.067 -95093.703 -526.48738 0 16017 -526.48741 -526.48741 -62611.996 -9374.3245 -60340.196 -118121.47 -526.48741 0 Loop time of 1.66448 on 1 procs for 187 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.486500173 -526.48741411 -526.48741411 Force two-norm initial, final = 376.537 109.505 Force max component initial, final = 286.496 94.621 Final line search alpha, max atom move = 2.58019e-08 2.44141e-06 Iterations, force evaluations = 187 3708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2687 | 1.2687 | 1.2687 | 0.0 | 76.22 Neigh | 0.10079 | 0.10079 | 0.10079 | 0.0 | 6.06 Comm | 0.082845 | 0.082845 | 0.082845 | 0.0 | 4.98 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.00 Modify | 0.0017328 | 0.0017328 | 0.0017328 | 0.0 | 0.10 Other | | 0.2104 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 235 Dangerous builds = 4 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16017 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16017 -526.48741 -526.48741 -62611.996 -9374.3244 -60340.196 -118121.47 -526.48741 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 16017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16017 -526.48741 -526.48741 -62611.996 -9374.3244 -60340.196 -118121.47 -526.48741 0 16100 -526.48878 -526.48878 -62248.88 -33323.546 -35810.369 -117612.73 -526.48878 0 16200 -526.4889 -526.4889 -169455.47 -75013.292 -79296.868 -354056.26 -526.4889 0 16300 -526.4891 -526.4891 -18512.262 -16988.277 -17319.421 -21229.089 -526.4891 0 16400 -526.48932 -526.48932 -19700.554 -17402.288 -17803.065 -23896.308 -526.48932 0 16500 -526.48946 -526.48946 -17649.016 -16640.241 -16905.174 -19401.633 -526.48946 0 16518 -526.48956 -526.48956 -21174.992 -17976.874 -18350.594 -27197.508 -526.48956 0 Loop time of 5.79509 on 1 procs for 501 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.48741411 -526.489551536 -526.489555196 Force two-norm initial, final = 109.505 30.7579 Force max component initial, final = 94.6213 21.7834 Final line search alpha, max atom move = 1.16772e-08 2.54368e-07 Iterations, force evaluations = 501 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4846 | 4.4846 | 4.4846 | 0.0 | 77.39 Neigh | 0.47586 | 0.47586 | 0.47586 | 0.0 | 8.21 Comm | 0.20772 | 0.20772 | 0.20772 | 0.0 | 3.58 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.00 Modify | 0.005327 | 0.005327 | 0.005327 | 0.0 | 0.09 Other | | 0.6215 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 756 Dangerous builds = 27 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16518 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16518 -526.48956 -526.48956 -21174.992 -17976.874 -18350.594 -27197.508 -526.48956 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 16518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16518 -526.48956 -526.48956 -21174.992 -17976.874 -18350.594 -27197.508 -526.48956 0 16600 -526.4897 -526.4897 -54423.949 -30728.328 -31986.492 -100557.03 -526.4897 0 16700 -526.48995 -526.48995 -104791.02 -50129.225 -52560.054 -211683.77 -526.48995 0 16720 -526.48999 -526.48999 -62247.481 -33788.079 -35084.398 -117869.97 -526.48999 0 Loop time of 2.16325 on 1 procs for 202 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.489555196 -526.489985993 -526.489985993 Force two-norm initial, final = 30.757 109.373 Force max component initial, final = 21.7836 94.404 Final line search alpha, max atom move = 2.58612e-08 2.44141e-06 Iterations, force evaluations = 202 4049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7131 | 1.7131 | 1.7131 | 0.0 | 79.19 Neigh | 0.18549 | 0.18549 | 0.18549 | 0.0 | 8.57 Comm | 0.056764 | 0.056764 | 0.056764 | 0.0 | 2.62 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.00 Modify | 0.0085571 | 0.0085571 | 0.0085571 | 0.0 | 0.40 Other | | 0.1993 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 329 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16720 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16720 -526.48999 -526.48999 -62247.481 -33788.079 -35084.398 -117869.97 -526.48999 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 16720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16720 -526.48999 -526.48999 -62247.481 -33788.079 -35084.398 -117869.97 -526.48999 0 16800 -526.49012 -526.49012 -67827.384 -35859.532 -37421.133 -130201.49 -526.49012 0 16900 -526.49044 -526.49044 -16651.068 -16198.263 -16343.09 -17411.85 -526.49044 0 16908 -526.49044 -526.49044 -16651.031 -16198.249 -16343.075 -17411.768 -526.49044 0 Loop time of 1.48633 on 1 procs for 188 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.489985993 -526.490444746 -526.490444746 Force two-norm initial, final = 109.373 24.1616 Force max component initial, final = 94.4043 13.945 Final line search alpha, max atom move = 8.75371e-08 1.2207e-06 Iterations, force evaluations = 188 3759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1775 | 1.1775 | 1.1775 | 0.0 | 79.22 Neigh | 0.10438 | 0.10438 | 0.10438 | 0.0 | 7.02 Comm | 0.064711 | 0.064711 | 0.064711 | 0.0 | 4.35 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.0016923 | 0.0016923 | 0.0016923 | 0.0 | 0.11 Other | | 0.138 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 288 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16908 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16908 -526.49044 -526.49044 -16651.031 -16198.249 -16343.075 -17411.768 -526.49044 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 16908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16908 -526.49044 -526.49044 -16651.031 -16198.249 -16343.075 -17411.768 -526.49044 0 17000 -526.49065 -526.49065 -94180.999 -45936.401 -48169.342 -188437.25 -526.49065 0 17100 -526.49177 -526.49177 3462.5054 -8282.3497 -7988.0381 26657.904 -526.49177 0 17200 -526.49211 -526.49211 -36378.623 -23366.867 -24479.837 -61289.165 -526.49211 0 17300 -526.49232 -526.49232 -16231.893 -15791.05 -16010.101 -16894.527 -526.49232 0 17400 -526.49544 -526.49544 16738.211 -2776.1034 -2143.8925 55134.628 -526.49544 0 17411 -526.49546 -526.49546 -67517.569 -35134.137 -36712.56 -130706.01 -526.49546 0 Loop time of 6.30977 on 1 procs for 503 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.490444746 -526.495456737 -526.495461192 Force two-norm initial, final = 24.1614 114.417 Force max component initial, final = 13.945 104.644 Final line search alpha, max atom move = 6.47397e-08 6.77464e-06 Iterations, force evaluations = 503 10024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0361 | 5.0361 | 5.0361 | 0.0 | 79.81 Neigh | 0.46269 | 0.46269 | 0.46269 | 0.0 | 7.33 Comm | 0.19006 | 0.19006 | 0.19006 | 0.0 | 3.01 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.016716 | 0.016716 | 0.016716 | 0.0 | 0.26 Other | | 0.6041 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 757 Dangerous builds = 16 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17411 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17411 -526.49546 -526.49546 -67517.569 -35134.137 -36712.56 -130706.01 -526.49546 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 17411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17411 -526.49546 -526.49546 -67517.569 -35134.137 -36712.56 -130706.01 -526.49546 0 17476 -526.49575 -526.49575 -16501.503 -15489.65 -15767.934 -18246.927 -526.49575 0 Loop time of 0.751199 on 1 procs for 65 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.495461192 -526.495745101 -526.495745101 Force two-norm initial, final = 114.417 24.1723 Force max component initial, final = 104.647 14.6087 Final line search alpha, max atom move = 8.35589e-08 1.22069e-06 Iterations, force evaluations = 65 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55237 | 0.55237 | 0.55237 | 0.0 | 73.53 Neigh | 0.046658 | 0.046658 | 0.046658 | 0.0 | 6.21 Comm | 0.06883 | 0.06883 | 0.06883 | 0.0 | 9.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.10 Other | | 0.08257 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 108 Dangerous builds = 12 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17476 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17476 -526.49575 -526.49575 -16501.503 -15489.65 -15767.934 -18246.927 -526.49575 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 17476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17476 -526.49575 -526.49575 -16501.503 -15489.65 -15767.934 -18246.927 -526.49575 0 17500 -526.49577 -526.49577 -55748.495 -30780.554 -31642.995 -104821.94 -526.49577 0 17561 -526.49588 -526.49588 -44265.098 -25956.299 -27318.66 -79520.334 -526.49588 0 Loop time of 0.822286 on 1 procs for 85 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.495745101 -526.495877241 -526.495877241 Force two-norm initial, final = 24.1722 93.4289 Force max component initial, final = 14.6088 63.6644 Final line search alpha, max atom move = 3.8348e-08 2.44141e-06 Iterations, force evaluations = 85 1695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64062 | 0.64062 | 0.64062 | 0.0 | 77.91 Neigh | 0.066434 | 0.066434 | 0.066434 | 0.0 | 8.08 Comm | 0.026907 | 0.026907 | 0.026907 | 0.0 | 3.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.12 Other | | 0.08734 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 150 Dangerous builds = 12 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17561 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17561 -526.49588 -526.49588 -44265.098 -25956.299 -27318.66 -79520.334 -526.49588 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 17561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17561 -526.49588 -526.49588 -44265.098 -25956.299 -27318.66 -79520.334 -526.49588 0 17600 -526.49595 -526.49595 -17810.724 -15987.149 -16264.72 -21180.302 -526.49595 0 17700 -526.49634 -526.49634 -17908.96 -15982.616 -16260.313 -21483.951 -526.49634 0 17800 -526.49718 -526.49718 -183685.33 -79596.564 -84122.138 -387337.28 -526.49718 0 17900 -526.49739 -526.49739 -15770.851 -15030.662 -15277.585 -17004.306 -526.49739 0 18000 -526.49746 -526.49746 7988.2293 -5913.3436 -5505.6214 35383.653 -526.49746 0 18063 -526.50133 -526.50133 -83637.121 -40347.073 -42938.75 -167625.54 -526.50133 0 Loop time of 6.33416 on 1 procs for 502 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.495877241 -526.501330783 -526.501330825 Force two-norm initial, final = 93.4288 145.027 Force max component initial, final = 63.6645 134.148 Final line search alpha, max atom move = 1.98256e-08 2.65956e-06 Iterations, force evaluations = 502 10005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9923 | 4.9923 | 4.9923 | 0.0 | 78.82 Neigh | 0.53781 | 0.53781 | 0.53781 | 0.0 | 8.49 Comm | 0.21837 | 0.21837 | 0.21837 | 0.0 | 3.45 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.00 Modify | 0.0054662 | 0.0054662 | 0.0054662 | 0.0 | 0.09 Other | | 0.5801 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 824 Dangerous builds = 11 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18063 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18063 -526.50133 -526.50133 -83637.121 -40347.073 -42938.75 -167625.54 -526.50133 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 18063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18063 -526.50133 -526.50133 -83637.121 -40347.073 -42938.75 -167625.54 -526.50133 0 18100 -526.50135 -526.50135 -108812.75 -50073.544 -53196.663 -223168.05 -526.50135 0 18200 -526.50183 -526.50183 -274799.7 -114722.73 -120215.11 -589461.28 -526.50183 0 18300 -526.5036 -526.5036 -48823.628 -7261.1298 -47841.101 -91368.652 -526.5036 0 18400 -526.50374 -526.50374 -3769.7097 -7584.4392 -11719.136 7994.4462 -526.50374 0 18500 -526.50413 -526.50413 -252466.16 -106336.88 -110294.06 -540767.54 -526.50413 0 18565 -526.50425 -526.50425 -101060.52 -47501.035 -48914.074 -206766.45 -526.50425 0 Loop time of 3.70425 on 1 procs for 502 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.501330825 -526.504242544 -526.504245163 Force two-norm initial, final = 145.028 182.091 Force max component initial, final = 134.152 165.44 Final line search alpha, max atom move = 3.12751e-08 5.17414e-06 Iterations, force evaluations = 502 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9494 | 2.9494 | 2.9494 | 0.0 | 79.62 Neigh | 0.27001 | 0.27001 | 0.27001 | 0.0 | 7.29 Comm | 0.12352 | 0.12352 | 0.12352 | 0.0 | 3.33 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.0045056 | 0.0045056 | 0.0045056 | 0.0 | 0.12 Other | | 0.3567 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 679 Dangerous builds = 62 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18565 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18565 -526.50425 -526.50425 -101060.52 -47501.035 -48914.074 -206766.45 -526.50425 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 18565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18565 -526.50425 -526.50425 -101060.52 -47501.035 -48914.074 -206766.45 -526.50425 0 18600 -526.50448 -526.50448 -17913.782 -15050.128 -15306.554 -23384.664 -526.50448 0 18700 -526.50515 -526.50515 -17307.593 -14667.58 -15049.252 -22205.948 -526.50515 0 18800 -526.50533 -526.50533 -526058.03 -210052.54 -223393.9 -1144727.7 -526.50533 0 18900 -528.12664 -528.12664 65590.186 40618.695 62866.738 93285.126 -528.12664 0 19000 -528.12904 -528.12904 -16526.842 12894.475 26324.584 -88799.584 -528.12904 0 19100 -528.13086 -528.13086 -255621.13 -81737.351 -65741.773 -619384.28 -528.13086 0 19105 -528.13106 -528.13106 47439.645 31560.421 57194.418 53564.095 -528.13106 0 Loop time of 4.24469 on 1 procs for 540 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -526.504245163 -528.131052202 -528.131055168 Force two-norm initial, final = 182.092 70.5914 Force max component initial, final = 165.442 45.3447 Final line search alpha, max atom move = 7.16517e-08 3.24902e-06 Iterations, force evaluations = 540 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3483 | 3.3483 | 3.3483 | 0.0 | 78.88 Neigh | 0.35881 | 0.35881 | 0.35881 | 0.0 | 8.45 Comm | 0.14931 | 0.14931 | 0.14931 | 0.0 | 3.52 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.00 Modify | 0.0047622 | 0.0047622 | 0.0047622 | 0.0 | 0.11 Other | | 0.3834 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 802 Dangerous builds = 12 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19105 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19105 -528.13106 -528.13106 47439.645 31560.421 57194.418 53564.095 -528.13106 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 19105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19105 -528.13106 -528.13106 47439.645 31560.421 57194.418 53564.095 -528.13106 0 19200 -528.13434 -528.13434 -12239.107 17916.284 24036.288 -78669.893 -528.13434 0 19300 -528.13891 -528.13891 -194337.26 -58020.426 -42707.528 -482283.83 -528.13891 0 19356 -528.13948 -528.13948 -184789.25 -93159.8 -716.48629 -460491.45 -528.13948 0 Loop time of 1.9781 on 1 procs for 251 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.131055168 -528.139476847 -528.139476847 Force two-norm initial, final = 70.2299 379.361 Force max component initial, final = 44.8771 361.432 Final line search alpha, max atom move = 1.35096e-08 4.88281e-06 Iterations, force evaluations = 251 4351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5814 | 1.5814 | 1.5814 | 0.0 | 79.95 Neigh | 0.14238 | 0.14238 | 0.14238 | 0.0 | 7.20 Comm | 0.061358 | 0.061358 | 0.061358 | 0.0 | 3.10 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.0024147 | 0.0024147 | 0.0024147 | 0.0 | 0.12 Other | | 0.1905 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 316 Dangerous builds = 5 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19356 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19356 -528.13948 -528.13948 -184789.25 -93159.8 -716.48629 -460491.45 -528.13948 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 19356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19356 -528.13948 -528.13948 -184789.25 -93159.8 -716.48629 -460491.45 -528.13948 0 19400 -528.13982 -528.13982 7600.8225 36183.791 20705.236 -34086.559 -528.13982 0 19500 -528.14115 -528.14115 -148489.19 -35036.293 -30148.072 -380283.21 -528.14115 0 19600 -528.15362 -528.15362 -150659.2 -35379.723 -33129.629 -383468.24 -528.15362 0 19700 -528.15389 -528.15389 -12507.504 19923.323 19373.546 -76819.38 -528.15389 0 19800 -528.15389 -528.15389 -11822.953 20199.211 19632.049 -75300.12 -528.15389 0 19900 -528.15938 -528.15938 59150.849 31170.557 63121.08 83160.911 -528.15938 0 19902 -528.1594 -528.1594 -217120.56 -64452.779 -56765.088 -530143.8 -528.1594 0 Loop time of 4.68341 on 1 procs for 546 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.139476847 -528.159403576 -528.159404569 Force two-norm initial, final = 379.343 430.35 Force max component initial, final = 361.411 416.388 Final line search alpha, max atom move = 4.87684e-09 2.03066e-06 Iterations, force evaluations = 546 10013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5814 | 3.5814 | 3.5814 | 0.0 | 76.47 Neigh | 0.42259 | 0.42259 | 0.42259 | 0.0 | 9.02 Comm | 0.17046 | 0.17046 | 0.17046 | 0.0 | 3.64 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.00 Modify | 0.0057116 | 0.0057116 | 0.0057116 | 0.0 | 0.12 Other | | 0.5031 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 907 Dangerous builds = 4 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19902 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19902 -528.1594 -528.1594 -217120.56 -64452.779 -56765.088 -530143.8 -528.1594 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 19902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19902 -528.1594 -528.1594 -217120.56 -64452.779 -56765.088 -530143.8 -528.1594 0 20000 -528.1643 -528.1643 -14307.726 23024.75 13557.408 -79505.335 -528.1643 0 20100 -528.16748 -528.16748 -17485.833 25613.11 8108.5246 -86179.133 -528.16748 0 20200 -528.17355 -528.17355 -48419.545 34403.384 -25469.157 -154192.86 -528.17355 0 20300 -528.17408 -528.17408 -12756.67 16240.506 20134.68 -74645.196 -528.17408 0 20350 -528.17408 -528.17408 -12753.434 16241.819 20135.896 -74638.016 -528.17408 0 Loop time of 3.83567 on 1 procs for 448 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 = -528.159404569 -528.17407559 -528.17407559 Force two-norm initial, final = 430.298 63.9734 Force max component initial, final = 416.33 58.648 Final line search alpha, max atom move = 4.16281e-08 2.44141e-06 Iterations, force evaluations = 448 8233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.918 | 2.918 | 2.918 | 0.0 | 76.08 Neigh | 0.36586 | 0.36586 | 0.36586 | 0.0 | 9.54 Comm | 0.14979 | 0.14979 | 0.14979 | 0.0 | 3.91 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.0047579 | 0.0047579 | 0.0047579 | 0.0 | 0.12 Other | | 0.3972 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 798 Dangerous builds = 6 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20350 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20350 -528.17408 -528.17408 -12753.434 16241.819 20135.896 -74638.016 -528.17408 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 20350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20350 -528.17408 -528.17408 -12753.434 16241.819 20135.896 -74638.016 -528.17408 0 20400 -528.17408 -528.17408 -12510.485 16340.372 20227.156 -74098.984 -528.17408 0 20500 -528.17429 -528.17429 -17242.434 17549.025 15338.082 -84614.409 -528.17429 0 20600 -528.17499 -528.17499 -18969.425 16242.652 15189.798 -88340.727 -528.17499 0 20700 -528.17805 -528.17805 -18802.203 14570.239 16556.553 -87533.4 -528.17805 0 20800 -528.17876 -528.17876 -16608.466 15680.593 17059.686 -82565.676 -528.17876 0 20899 -528.17903 -528.17903 -20363.665 14430.009 15341.285 -90862.287 -528.17903 0 Loop time of 4.95391 on 1 procs for 549 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.17407559 -528.179028692 -528.179028692 Force two-norm initial, final = 63.9694 74.0974 Force max component initial, final = 58.6416 71.403 Final line search alpha, max atom move = 3.41919e-08 2.44141e-06 Iterations, force evaluations = 549 10014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7851 | 3.7851 | 3.7851 | 0.0 | 76.41 Neigh | 0.50658 | 0.50658 | 0.50658 | 0.0 | 10.23 Comm | 0.19695 | 0.19695 | 0.19695 | 0.0 | 3.98 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.00 Modify | 0.0049455 | 0.0049455 | 0.0049455 | 0.0 | 0.10 Other | | 0.4602 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 996 Dangerous builds = 6 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20899 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20899 -528.17903 -528.17903 -20363.665 14430.009 15341.285 -90862.287 -528.17903 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 20899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20899 -528.17903 -528.17903 -20363.665 14430.009 15341.285 -90862.287 -528.17903 0 20900 -528.17903 -528.17903 -20357.64 14432.444 15343.558 -90848.922 -528.17903 0 20985 -528.18069 -528.18069 -19136.271 15531.146 14922.774 -87862.732 -528.18069 0 Loop time of 0.556767 on 1 procs for 86 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 = -528.179028692 -528.180686719 -528.180686719 Force two-norm initial, final = 74.0951 72.0437 Force max component initial, final = 71.4003 69.0479 Final line search alpha, max atom move = 3.53582e-08 2.44141e-06 Iterations, force evaluations = 86 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44436 | 0.44436 | 0.44436 | 0.0 | 79.81 Neigh | 0.036855 | 0.036855 | 0.036855 | 0.0 | 6.62 Comm | 0.019197 | 0.019197 | 0.019197 | 0.0 | 3.45 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.14 Other | | 0.05555 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 100 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20985 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20985 -528.18069 -528.18069 -19136.271 15531.146 14922.774 -87862.732 -528.18069 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 20985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20985 -528.18069 -528.18069 -19136.271 15531.146 14922.774 -87862.732 -528.18069 0 21000 -528.18069 -528.18069 -19131.026 15533.263 14924.756 -87851.096 -528.18069 0 21094 -528.1816 -528.1816 -18181.653 4932.3484 27037.508 -86514.816 -528.1816 0 Loop time of 0.693622 on 1 procs for 109 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.180686719 -528.181595389 -528.181595389 Force two-norm initial, final = 72.043 79.4611 Force max component initial, final = 69.047 67.9903 Final line search alpha, max atom move = 3.59081e-08 2.4414e-06 Iterations, force evaluations = 109 1943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53308 | 0.53308 | 0.53308 | 0.0 | 76.85 Neigh | 0.068198 | 0.068198 | 0.068198 | 0.0 | 9.83 Comm | 0.025171 | 0.025171 | 0.025171 | 0.0 | 3.63 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.12 Other | | 0.0663 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 186 Dangerous builds = 4 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21094 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21094 -528.1816 -528.1816 -18181.653 4932.3484 27037.508 -86514.816 -528.1816 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 21094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21094 -528.1816 -528.1816 -18181.653 4932.3484 27037.508 -86514.816 -528.1816 0 21100 -528.1816 -528.1816 -18177.963 4933.8549 27038.884 -86506.629 -528.1816 0 21200 -528.18274 -528.18274 -24660.726 12136.727 13753.597 -99872.503 -528.18274 0 21300 -528.18298 -528.18298 -20951.764 13695.035 15062.579 -91612.905 -528.18298 0 21400 -528.18349 -528.18349 -25875.139 11673.807 13161.373 -102460.6 -528.18349 0 21500 -528.18377 -528.18377 -20903.577 14172.926 14511.316 -91394.973 -528.18377 0 21600 -528.1943 -528.1943 -23464.975 11645.442 13538.431 -95578.797 -528.1943 0 21640 -528.19433 -528.19433 -23597.778 11957.458 13118.501 -95869.293 -528.19433 0 Loop time of 4.13651 on 1 procs for 546 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.181595389 -528.194332159 -528.194332159 Force two-norm initial, final = 79.4608 77.5441 Force max component initial, final = 67.9898 75.3812 Final line search alpha, max atom move = 3.23874e-08 2.4414e-06 Iterations, force evaluations = 546 10009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1757 | 3.1757 | 3.1757 | 0.0 | 76.77 Neigh | 0.42051 | 0.42051 | 0.42051 | 0.0 | 10.17 Comm | 0.14107 | 0.14107 | 0.14107 | 0.0 | 3.41 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.00 Modify | 0.0046022 | 0.0046022 | 0.0046022 | 0.0 | 0.11 Other | | 0.3945 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 980 Dangerous builds = 5 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21640 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21640 -528.19433 -528.19433 -23597.778 11957.458 13118.501 -95869.293 -528.19433 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 21640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21640 -528.19433 -528.19433 -23597.778 11957.458 13118.501 -95869.293 -528.19433 0 21700 -528.19436 -528.19436 -23560.442 12013.937 13086.17 -95781.434 -528.19436 0 21800 -528.19441 -528.19441 -23556.532 12028.048 13066.667 -95764.31 -528.19441 0 21900 -528.19446 -528.19446 -23568.775 12022.128 13055.417 -95783.871 -528.19446 0 22000 -528.19451 -528.19451 -23573.64 12017.067 13049.307 -95787.295 -528.19451 0 22100 -528.19456 -528.19456 -23582.106 12010.154 13042.326 -95798.797 -528.19456 0 22190 -528.19461 -528.19461 -23591.844 12002.668 13034.987 -95813.187 -528.19461 0 Loop time of 3.82549 on 1 procs for 550 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -528.194332159 -528.194609974 -528.194609974 Force two-norm initial, final = 77.5374 77.4829 Force max component initial, final = 75.3736 75.3304 Final line search alpha, max atom move = 3.24091e-08 2.44139e-06 Iterations, force evaluations = 550 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8969 | 2.8969 | 2.8969 | 0.0 | 75.73 Neigh | 0.4114 | 0.4114 | 0.4114 | 0.0 | 10.75 Comm | 0.13434 | 0.13434 | 0.13434 | 0.0 | 3.51 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.0045602 | 0.0045602 | 0.0045602 | 0.0 | 0.12 Other | | 0.3782 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 1012 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22190 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22190 -528.19461 -528.19461 -23591.844 12002.668 13034.987 -95813.187 -528.19461 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 22190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22190 -528.19461 -528.19461 -23591.844 12002.668 13034.987 -95813.187 -528.19461 0 22200 -528.19461 -528.19461 -23591.039 12002.993 13035.291 -95811.4 -528.19461 0 22271 -528.19465 -528.19465 -23598.169 11997.45 13029.884 -95821.842 -528.19465 0 Loop time of 0.552604 on 1 procs for 81 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 = -528.194609974 -528.194647046 -528.194647046 Force two-norm initial, final = 77.4827 77.4886 Force max component initial, final = 75.3302 75.3372 Final line search alpha, max atom move = 3.24064e-08 2.44141e-06 Iterations, force evaluations = 81 1473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42148 | 0.42148 | 0.42148 | 0.0 | 76.27 Neigh | 0.056806 | 0.056806 | 0.056806 | 0.0 | 10.28 Comm | 0.02018 | 0.02018 | 0.02018 | 0.0 | 3.65 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.12 Other | | 0.05346 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 150 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22271 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22271 -528.19465 -528.19465 -23598.169 11997.45 13029.884 -95821.842 -528.19465 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 22271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22271 -528.19465 -528.19465 -23598.169 11997.45 13029.884 -95821.842 -528.19465 0 22300 -528.19466 -528.19466 28471.112 33051.596 32688.594 19673.146 -528.19466 0 22324 -528.19467 -528.19467 -23602.81 11993.808 13026.329 -95828.569 -528.19467 0 Loop time of 0.382922 on 1 procs for 53 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.194647046 -528.194671648 -528.194671648 Force two-norm initial, final = 77.4886 77.4933 Force max component initial, final = 75.3371 75.3425 Final line search alpha, max atom move = 3.24041e-08 2.44141e-06 Iterations, force evaluations = 53 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29771 | 0.29771 | 0.29771 | 0.0 | 77.75 Neigh | 0.03657 | 0.03657 | 0.03657 | 0.0 | 9.55 Comm | 0.014092 | 0.014092 | 0.014092 | 0.0 | 3.68 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.11 Other | | 0.03409 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 98 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22324 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22324 -528.19467 -528.19467 -23602.81 11993.808 13026.329 -95828.569 -528.19467 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 22324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22324 -528.19467 -528.19467 -23602.81 11993.808 13026.329 -95828.569 -528.19467 0 22400 -528.19471 -528.19471 -23609.83 11988.332 13020.989 -95838.812 -528.19471 0 22500 -528.19477 -528.19477 -33708.32 7900.5116 9203.5636 -118229.03 -528.19477 0 22565 -528.19479 -528.19479 -23626.202 11975.605 13008.585 -95862.796 -528.19479 0 Loop time of 1.83099 on 1 procs for 241 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.194671648 -528.19479341 -528.19479341 Force two-norm initial, final = 77.4933 77.5171 Force max component initial, final = 75.3425 75.3698 Final line search alpha, max atom move = 3.23923e-08 2.4414e-06 Iterations, force evaluations = 241 4389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4104 | 1.4104 | 1.4104 | 0.0 | 77.03 Neigh | 0.1784 | 0.1784 | 0.1784 | 0.0 | 9.74 Comm | 0.058843 | 0.058843 | 0.058843 | 0.0 | 3.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.0020387 | 0.0020387 | 0.0020387 | 0.0 | 0.11 Other | | 0.1813 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 442 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22565 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22565 -528.19479 -528.19479 -23626.202 11975.605 13008.585 -95862.796 -528.19479 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 22565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22565 -528.19479 -528.19479 -23626.202 11975.605 13008.585 -95862.796 -528.19479 0 22595 -528.19481 -528.19481 -23628.223 11973.919 13006.939 -95865.527 -528.19481 0 Loop time of 0.282571 on 1 procs for 30 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.19479341 -528.194805482 -528.194805482 Force two-norm initial, final = 77.517 77.5189 Force max component initial, final = 75.3697 75.3719 Final line search alpha, max atom move = 3.23915e-08 2.44141e-06 Iterations, force evaluations = 30 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23293 | 0.23293 | 0.23293 | 0.0 | 82.43 Neigh | 0.021946 | 0.021946 | 0.021946 | 0.0 | 7.77 Comm | 0.0075386 | 0.0075386 | 0.0075386 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.09 Other | | 0.01989 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 56 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22595 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22595 -528.19481 -528.19481 -23628.223 11973.919 13006.939 -95865.527 -528.19481 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 22595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22595 -528.19481 -528.19481 -23628.223 11973.919 13006.939 -95865.527 -528.19481 0 22600 -528.19481 -528.19481 -83047.405 -12053.523 -9429.7564 -227658.94 -528.19481 0 22700 -528.19487 -528.19487 -23766.178 11913.817 12950.45 -96162.802 -528.19487 0 22714 -528.19487 -528.19487 -23639.734 11964.947 12998.192 -95882.342 -528.19487 0 Loop time of 0.842022 on 1 procs for 119 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 = -528.194805482 -528.194865583 -528.194865583 Force two-norm initial, final = 77.5189 77.5306 Force max component initial, final = 75.3719 75.3853 Final line search alpha, max atom move = 3.23857e-08 2.44141e-06 Iterations, force evaluations = 119 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64265 | 0.64265 | 0.64265 | 0.0 | 76.32 Neigh | 0.085318 | 0.085318 | 0.085318 | 0.0 | 10.13 Comm | 0.03126 | 0.03126 | 0.03126 | 0.0 | 3.71 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.13 Other | | 0.0817 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 218 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22714 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22714 -528.19487 -528.19487 -23639.734 11964.947 12998.192 -95882.342 -528.19487 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 22714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22714 -528.19487 -528.19487 -23639.734 11964.947 12998.192 -95882.342 -528.19487 0 22800 -528.19491 -528.19491 -27233.423 10508.347 11637.787 -103846.4 -528.19491 0 22900 -528.19496 -528.19496 -23939.295 11836.96 12878.101 -96532.946 -528.19496 0 22988 -528.195 -528.195 -23664.737 11945.426 12979.164 -95918.802 -528.195 0 Loop time of 1.92381 on 1 procs for 274 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.194865583 -528.194996515 -528.194996515 Force two-norm initial, final = 77.5306 77.556 Force max component initial, final = 75.3853 75.4144 Final line search alpha, max atom move = 3.23732e-08 2.44141e-06 Iterations, force evaluations = 274 4993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4587 | 1.4587 | 1.4587 | 0.0 | 75.83 Neigh | 0.18714 | 0.18714 | 0.18714 | 0.0 | 9.73 Comm | 0.089972 | 0.089972 | 0.089972 | 0.0 | 4.68 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.0023024 | 0.0023024 | 0.0023024 | 0.0 | 0.12 Other | | 0.1856 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 504 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22988 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22988 -528.195 -528.195 -23664.737 11945.426 12979.164 -95918.802 -528.195 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 22988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22988 -528.195 -528.195 -23664.737 11945.426 12979.164 -95918.802 -528.195 0 23000 -528.19501 -528.19501 -25134.317 11350.324 12423.412 -99176.688 -528.19501 0 23100 -528.19506 -528.19506 -23800.103 11886.441 12923.726 -96210.476 -528.19506 0 23200 -528.1951 -528.1951 -23685.815 11929.268 12963.426 -95950.137 -528.1951 0 23300 -528.19533 -528.19533 -23786.674 11871.701 12908.985 -96140.708 -528.19533 0 23400 -528.30807 -528.30807 -42672.658 4610.3428 -15584.367 -117043.95 -528.30807 0 23404 -528.30807 -528.30807 -42672.491 4610.4099 -15584.303 -117043.58 -528.30807 0 Loop time of 2.83464 on 1 procs for 416 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.194996515 -528.308071693 -528.308071693 Force two-norm initial, final = 77.5559 95.1625 Force max component initial, final = 75.4143 92.6052 Final line search alpha, max atom move = 2.63636e-08 2.44141e-06 Iterations, force evaluations = 416 7519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.186 | 2.186 | 2.186 | 0.0 | 77.12 Neigh | 0.26875 | 0.26875 | 0.26875 | 0.0 | 9.48 Comm | 0.098443 | 0.098443 | 0.098443 | 0.0 | 3.47 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.00 Modify | 0.0033972 | 0.0033972 | 0.0033972 | 0.0 | 0.12 Other | | 0.2779 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 726 Dangerous builds = 11 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23404 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23404 -528.30807 -528.30807 -42672.491 4610.4099 -15584.303 -117043.58 -528.30807 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 23404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23404 -528.30807 -528.30807 -42672.491 4610.4099 -15584.303 -117043.58 -528.30807 0 23500 -528.30819 -528.30819 -42691.617 -3421.3046 -7682.7535 -116970.79 -528.30819 0 23600 -528.3084 -528.3084 -42751.514 -2782.8823 -8411.9408 -117059.72 -528.3084 0 23700 -528.30865 -528.30865 -42494.801 -6039.9563 -5061.1699 -116383.28 -528.30865 0 23800 -528.31066 -528.31066 2715224.6 979336.94 1177227.7 5989109 -528.31066 0 23828 -531.62708 -531.62708 -134844.63 -148030.54 -865.55034 -255637.79 -531.62708 0 Loop time of 2.80254 on 1 procs for 424 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -528.308071693 -531.627084647 -531.627084647 Force two-norm initial, final = 95.0588 263.239 Force max component initial, final = 92.4931 206.546 Final line search alpha, max atom move = 2.36403e-08 4.88281e-06 Iterations, force evaluations = 424 7482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2064 | 2.2064 | 2.2064 | 0.0 | 78.73 Neigh | 0.22734 | 0.22734 | 0.22734 | 0.0 | 8.11 Comm | 0.10742 | 0.10742 | 0.10742 | 0.0 | 3.83 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.00 Modify | 0.0033317 | 0.0033317 | 0.0033317 | 0.0 | 0.12 Other | | 0.2579 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 622 Dangerous builds = 27 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23828 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23828 -531.62708 -531.62708 -134844.63 -148030.54 -865.55034 -255637.79 -531.62708 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 23828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23828 -531.62708 -531.62708 -134844.63 -148030.54 -865.55034 -255637.79 -531.62708 0 23900 -531.62899 -531.62899 -23678.081 -85408.867 21672.354 -7297.7294 -531.62899 0 24000 -531.64066 -531.64066 99252.282 -16007.65 49816.45 263948.05 -531.64066 0 24100 -531.6457 -531.6457 -98038.184 -258754.48 134591.25 -169951.32 -531.6457 0 24200 -531.6487 -531.6487 -103442.35 22587.89 -149729.89 -183185.04 -531.6487 0 24248 -531.6487 -531.6487 -103013.45 22716.154 -149513.72 -182242.78 -531.6487 0 Loop time of 2.85311 on 1 procs for 420 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.627084647 -531.648695528 -531.648695528 Force two-norm initial, final = 263.049 194.004 Force max component initial, final = 205.549 146.422 Final line search alpha, max atom move = 3.33475e-08 4.88281e-06 Iterations, force evaluations = 420 6976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2349 | 2.2349 | 2.2349 | 0.0 | 78.33 Neigh | 0.20591 | 0.20591 | 0.20591 | 0.0 | 7.22 Comm | 0.1042 | 0.1042 | 0.1042 | 0.0 | 3.65 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.00 Modify | 0.0035129 | 0.0035129 | 0.0035129 | 0.0 | 0.12 Other | | 0.3045 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 428 Dangerous builds = 12 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 24248 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24248 -531.6487 -531.6487 -103013.45 22716.154 -149513.72 -182242.78 -531.6487 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 24248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24248 -531.6487 -531.6487 -103013.45 22716.154 -149513.72 -182242.78 -531.6487 0 24300 -531.6574 -531.6574 32085.978 -14884.879 -3309.997 114452.81 -531.6574 0 24400 -531.65898 -531.65898 -57641.524 -41613.526 -47902.198 -83408.848 -531.65898 0 24500 -531.66542 -531.66542 1272.764 23742.145 -65074.207 45150.354 -531.66542 0 24600 -531.66703 -531.66703 -144061.06 -60429.501 -97439.254 -274314.41 -531.66703 0 24700 -531.67133 -531.67133 -54171.703 -10898.79 -74220.767 -77395.553 -531.67133 0 24800 -531.67436 -531.67436 -40539.835 -11437.78 -62396.704 -47785.02 -531.67436 0 24849 -531.67491 -531.67491 90327.517 3665.4774 27458.145 239858.93 -531.67491 0 Loop time of 4.07458 on 1 procs for 601 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.648695528 -531.674892983 -531.674911053 Force two-norm initial, final = 193.988 197.966 Force max component initial, final = 146.44 192.53 Final line search alpha, max atom move = 1.55684e-06 0.000299739 Iterations, force evaluations = 601 10004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2689 | 3.2689 | 3.2689 | 0.0 | 80.23 Neigh | 0.18599 | 0.18599 | 0.18599 | 0.0 | 4.56 Comm | 0.13966 | 0.13966 | 0.13966 | 0.0 | 3.43 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.00 Modify | 0.0050004 | 0.0050004 | 0.0050004 | 0.0 | 0.12 Other | | 0.4749 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 446 Dangerous builds = 9 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 24849 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24849 -531.67491 -531.67491 90327.517 3665.4774 27458.145 239858.93 -531.67491 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 24849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24849 -531.67491 -531.67491 90327.517 3665.4774 27458.145 239858.93 -531.67491 0 24900 -531.67683 -531.67683 -179739.24 -73601.616 -111661.95 -353954.17 -531.67683 0 25000 -531.68004 -531.68004 -56375.618 -68460.226 -17563.547 -83103.081 -531.68004 0 25100 -531.68556 -531.68556 -54120.505 -29262.673 -54101.131 -78997.711 -531.68556 0 25200 -531.74709 -531.74709 -1060220.9 762544.04 -1637557.1 -2305649.5 -531.74709 0 25300 -531.76316 -531.76316 -13409.173 -20555.933 -18001.703 -1669.8829 -531.76316 0 25400 -531.76419 -531.76419 86321.826 15105.96 25630.195 218229.32 -531.76419 0 25435 -531.76431 -531.76431 -30535.982 -25196.914 -27394.759 -39016.274 -531.76431 0 Loop time of 4.58499 on 1 procs for 586 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.674911053 -531.764305265 -531.764313744 Force two-norm initial, final = 197.996 43.2636 Force max component initial, final = 192.562 31.1828 Final line search alpha, max atom move = 4.94519e-07 1.54205e-05 Iterations, force evaluations = 586 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6495 | 3.6495 | 3.6495 | 0.0 | 79.60 Neigh | 0.23796 | 0.23796 | 0.23796 | 0.0 | 5.19 Comm | 0.1675 | 0.1675 | 0.1675 | 0.0 | 3.65 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.0051329 | 0.0051329 | 0.0051329 | 0.0 | 0.11 Other | | 0.5248 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 497 Dangerous builds = 9 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25435 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25435 -531.76431 -531.76431 -30535.982 -25196.914 -27394.759 -39016.274 -531.76431 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 25435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25435 -531.76431 -531.76431 -30535.982 -25196.914 -27394.759 -39016.274 -531.76431 0 25500 -531.76459 -531.76459 -39175.506 -7673.4127 -51692.998 -58160.107 -531.76459 0 25600 -531.76638 -531.76638 -50852.505 -22079.465 -46323.236 -84154.815 -531.76638 0 25700 -531.77512 -531.77512 -624059.14 40587.247 -563756.16 -1349008.5 -531.77512 0 25800 -531.79356 -531.79356 5014.7042 -11070.027 -7223.5502 33337.69 -531.79356 0 25900 -531.79683 -531.79683 -43903.088 -22070.962 -34458.62 -75179.684 -531.79683 0 26000 -531.79732 -531.79732 -91981.925 -33089.456 -61621.997 -181234.32 -531.79732 0 26014 -531.79733 -531.79733 -34061.435 -1267.3833 -47236.432 -53680.49 -531.79733 0 Loop time of 5.54099 on 1 procs for 579 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.764313744 -531.797332282 -531.797332282 Force two-norm initial, final = 43.2332 57.7504 Force max component initial, final = 31.2043 42.8359 Final line search alpha, max atom move = 5.69839e-08 2.44096e-06 Iterations, force evaluations = 579 10002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2982 | 4.2982 | 4.2982 | 0.0 | 77.57 Neigh | 0.32572 | 0.32572 | 0.32572 | 0.0 | 5.88 Comm | 0.19589 | 0.19589 | 0.19589 | 0.0 | 3.54 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.0050516 | 0.0050516 | 0.0050516 | 0.0 | 0.09 Other | | 0.716 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 512 Dangerous builds = 14 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26014 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26014 -531.79733 -531.79733 -34061.435 -1267.3833 -47236.432 -53680.49 -531.79733 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 26014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26014 -531.79733 -531.79733 -34061.435 -1267.3833 -47236.432 -53680.49 -531.79733 0 26100 -531.79832 -531.79832 -199252.86 -149009.2 -31225.037 -417524.35 -531.79832 0 26200 -531.79935 -531.79935 -44002.184 -9860.4869 -46110.012 -76036.052 -531.79935 0 26209 -531.79935 -531.79935 -43257.248 -9625.4537 -45751.506 -74394.783 -531.79935 0 Loop time of 1.56676 on 1 procs for 195 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.797332282 -531.799348659 -531.799348659 Force two-norm initial, final = 57.733 70.463 Force max component initial, final = 42.8498 59.3754 Final line search alpha, max atom move = 4.11181e-08 2.44141e-06 Iterations, force evaluations = 195 3384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2932 | 1.2932 | 1.2932 | 0.0 | 82.54 Neigh | 0.08577 | 0.08577 | 0.08577 | 0.0 | 5.47 Comm | 0.058184 | 0.058184 | 0.058184 | 0.0 | 3.71 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.0016584 | 0.0016584 | 0.0016584 | 0.0 | 0.11 Other | | 0.1279 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 159 Dangerous builds = 6 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26209 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26209 -531.79935 -531.79935 -43257.248 -9625.4537 -45751.506 -74394.783 -531.79935 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 26209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26209 -531.79935 -531.79935 -43257.248 -9625.4537 -45751.506 -74394.783 -531.79935 0 26300 -531.79979 -531.79979 -7587.7603 -18111.708 -8806.8114 4155.2385 -531.79979 0 26400 -531.80035 -531.80035 -66188.45 -31187.883 -42263.521 -125113.95 -531.80035 0 26500 -531.80057 -531.80057 -16218.438 -16264.058 -17327.01 -15064.246 -531.80057 0 26600 -531.802 -531.802 -12883.56 -16266.94 -14321.057 -8062.682 -531.802 0 26700 -531.80245 -531.80245 -80944.623 -70497.832 -14309.07 -158026.97 -531.80245 0 26772 -531.80264 -531.80264 -67004.167 -32766.229 -40770.471 -127475.8 -531.80264 0 Loop time of 5.02301 on 1 procs for 563 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.799348659 -531.802643043 -531.80264411 Force two-norm initial, final = 70.4625 110.937 Force max component initial, final = 59.3767 101.715 Final line search alpha, max atom move = 3.67886e-07 3.74196e-05 Iterations, force evaluations = 563 10019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0457 | 4.0457 | 4.0457 | 0.0 | 80.54 Neigh | 0.24167 | 0.24167 | 0.24167 | 0.0 | 4.81 Comm | 0.19307 | 0.19307 | 0.19307 | 0.0 | 3.84 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.00 Modify | 0.0047145 | 0.0047145 | 0.0047145 | 0.0 | 0.09 Other | | 0.5377 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 439 Dangerous builds = 65 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26772 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26772 -531.80264 -531.80264 -67004.167 -32766.229 -40770.471 -127475.8 -531.80264 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 26772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26772 -531.80264 -531.80264 -67004.167 -32766.229 -40770.471 -127475.8 -531.80264 0 26800 -531.80275 -531.80275 -158184.15 -53060.894 -93043.799 -328447.76 -531.80275 0 26900 -531.80337 -531.80337 -16491.379 -29961.205 -3207.7962 -16305.135 -531.80337 0 27000 -531.80436 -531.80436 -162101.68 -196907.33 47625.439 -337023.17 -531.80436 0 27100 -531.80539 -531.80539 -171907.58 -68916.786 -87469.71 -359336.25 -531.80539 0 27200 -531.8107 -531.8107 -174757.4 -17540.213 -139340.56 -367391.41 -531.8107 0 27300 -531.81099 -531.81099 -53607.604 -49454.972 -11293.262 -100074.58 -531.81099 0 27336 -531.81129 -531.81129 -32768.92 -14461.378 -29514.219 -54331.163 -531.81129 0 Loop time of 5.13564 on 1 procs for 564 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.80264411 -531.811287096 -531.81129173 Force two-norm initial, final = 110.938 50.7185 Force max component initial, final = 101.719 43.3216 Final line search alpha, max atom move = 7.1372e-07 3.09195e-05 Iterations, force evaluations = 564 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1471 | 4.1471 | 4.1471 | 0.0 | 80.75 Neigh | 0.23026 | 0.23026 | 0.23026 | 0.0 | 4.48 Comm | 0.17792 | 0.17792 | 0.17792 | 0.0 | 3.46 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.020807 | 0.020807 | 0.020807 | 0.0 | 0.41 Other | | 0.5595 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 417 Dangerous builds = 53 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27336 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27336 -531.81129 -531.81129 -32768.92 -14461.378 -29514.219 -54331.163 -531.81129 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 27336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27336 -531.81129 -531.81129 -32768.92 -14461.378 -29514.219 -54331.163 -531.81129 0 27400 -531.81142 -531.81142 -3125.6726 -9035.5635 -11326.291 10984.837 -531.81142 0 27500 -531.81225 -531.81225 -165864.91 -39438.941 -110106.87 -348048.93 -531.81225 0 27600 -531.81303 -531.81303 -58600.374 -28505.809 -35565.663 -111729.65 -531.81303 0 27700 -531.8134 -531.8134 -30399.568 3109.4454 -44552.428 -49755.722 -531.8134 0 27800 -531.81357 -531.81357 -15626.814 -14582.649 -15138.958 -17158.836 -531.81357 0 27886 -531.8138 -531.8138 -104731.98 -45931.738 -54640.506 -213623.7 -531.8138 0 Loop time of 5.37729 on 1 procs for 550 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.81129173 -531.813804608 -531.813804603 Force two-norm initial, final = 50.7171 181.772 Force max component initial, final = 43.3259 170.313 Final line search alpha, max atom move = 2.94642e-09 5.01815e-07 Iterations, force evaluations = 550 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3773 | 4.3773 | 4.3773 | 0.0 | 81.40 Neigh | 0.33197 | 0.33197 | 0.33197 | 0.0 | 6.17 Comm | 0.17018 | 0.17018 | 0.17018 | 0.0 | 3.16 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.0046775 | 0.0046775 | 0.0046775 | 0.0 | 0.09 Other | | 0.4931 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 481 Dangerous builds = 68 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27886 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27886 -531.8138 -531.8138 -104731.98 -45931.738 -54640.506 -213623.7 -531.8138 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 27886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27886 -531.8138 -531.8138 -104731.98 -45931.738 -54640.506 -213623.7 -531.8138 0 27900 -531.81382 -531.81382 -163191.51 -33325.471 -113645.69 -342603.38 -531.81382 0 28000 -531.81441 -531.81441 -52227.93 -44072.415 -14598.099 -98013.277 -531.81441 0 28058 -531.81453 -531.81453 -45514.766 -12127.981 -41058.917 -83357.399 -531.81453 0 Loop time of 1.70198 on 1 procs for 172 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.813804603 -531.814529541 -531.814529541 Force two-norm initial, final = 181.775 75.0152 Force max component initial, final = 170.318 66.4549 Final line search alpha, max atom move = 3.67378e-08 2.44141e-06 Iterations, force evaluations = 172 3123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3214 | 1.3214 | 1.3214 | 0.0 | 77.64 Neigh | 0.07322 | 0.07322 | 0.07322 | 0.0 | 4.30 Comm | 0.050525 | 0.050525 | 0.050525 | 0.0 | 2.97 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.0014749 | 0.0014749 | 0.0014749 | 0.0 | 0.09 Other | | 0.2553 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 145 Dangerous builds = 27 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 28058 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28058 -531.81453 -531.81453 -45514.766 -12127.981 -41058.917 -83357.399 -531.81453 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 28058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28058 -531.81453 -531.81453 -45514.766 -12127.981 -41058.917 -83357.399 -531.81453 0 28100 -531.81553 -531.81553 -16005.469 -15156.876 -14303.351 -18556.181 -531.81553 0 28200 -531.81615 -531.81615 -44136.56 -23241.157 -28420.215 -80748.309 -531.81615 0 28300 -531.81708 -531.81708 -79739.047 15666.785 -95195.375 -159688.55 -531.81708 0 28400 -531.81726 -531.81726 -5556.0852 -14933.876 -5719.5575 3985.1777 -531.81726 0 28500 -531.81912 -531.81912 -48688.404 -18594.181 -35772.628 -91698.402 -531.81912 0 28600 -531.81922 -531.81922 -25447.481 -2812.541 -33008.357 -40521.544 -531.81922 0 28611 -531.81923 -531.81923 -81119.772 -29754.676 -50376.533 -163228.11 -531.81923 0 Loop time of 4.97655 on 1 procs for 553 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.814529541 -531.819225896 -531.8192259 Force two-norm initial, final = 75.0152 139.464 Force max component initial, final = 66.4555 130.073 Final line search alpha, max atom move = 7.42395e-09 9.65654e-07 Iterations, force evaluations = 553 10010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1113 | 4.1113 | 4.1113 | 0.0 | 82.61 Neigh | 0.23197 | 0.23197 | 0.23197 | 0.0 | 4.66 Comm | 0.14515 | 0.14515 | 0.14515 | 0.0 | 2.92 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.00 Modify | 0.0049138 | 0.0049138 | 0.0049138 | 0.0 | 0.10 Other | | 0.4831 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 511 Dangerous builds = 118 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 28611 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28611 -531.81923 -531.81923 -81119.772 -29754.676 -50376.533 -163228.11 -531.81923 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 28611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28611 -531.81923 -531.81923 -81119.772 -29754.676 -50376.533 -163228.11 -531.81923 0 28700 -531.81985 -531.81985 -15710.828 -14047.041 -13886.407 -19199.036 -531.81985 0 28800 -531.82508 -531.82508 -1431608.9 181642.93 -1327341.9 -3149127.7 -531.82508 0 28900 -531.83041 -531.83041 -7728.8058 -5592.8838 -12360.861 -5232.6727 -531.83041 0 28925 -531.83042 -531.83042 -45624.319 -13357.397 -34683.77 -88831.79 -531.83042 0 Loop time of 2.18321 on 1 procs for 314 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.8192259 -531.83042466 -531.83042466 Force two-norm initial, final = 139.467 77.0262 Force max component initial, final = 130.08 70.705 Final line search alpha, max atom move = 3.45295e-08 2.44141e-06 Iterations, force evaluations = 314 5610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7985 | 1.7985 | 1.7985 | 0.0 | 82.38 Neigh | 0.071837 | 0.071837 | 0.071837 | 0.0 | 3.29 Comm | 0.070746 | 0.070746 | 0.070746 | 0.0 | 3.24 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.00 Modify | 0.0028465 | 0.0028465 | 0.0028465 | 0.0 | 0.13 Other | | 0.2392 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 179 Dangerous builds = 27 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 28925 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28925 -531.83042 -531.83042 -45624.319 -13357.397 -34683.77 -88831.79 -531.83042 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 28925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28925 -531.83042 -531.83042 -45624.319 -13357.397 -34683.77 -88831.79 -531.83042 0 29000 -531.83051 -531.83051 -69587.402 -2323.4749 -64642.789 -141795.94 -531.83051 0 29100 -531.83064 -531.83064 -14534.669 -10588.205 -12690.098 -20325.704 -531.83064 0 29184 -531.83115 -531.83115 -13436.867 -8521.6947 -13686.779 -18102.126 -531.83115 0 Loop time of 1.97329 on 1 procs for 259 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.83042466 -531.831153832 -531.831153832 Force two-norm initial, final = 77.0291 19.4684 Force max component initial, final = 70.7158 14.4092 Final line search alpha, max atom move = 8.47167e-08 1.2207e-06 Iterations, force evaluations = 259 4718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.614 | 1.614 | 1.614 | 0.0 | 81.79 Neigh | 0.086871 | 0.086871 | 0.086871 | 0.0 | 4.40 Comm | 0.060199 | 0.060199 | 0.060199 | 0.0 | 3.05 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.002423 | 0.002423 | 0.002423 | 0.0 | 0.12 Other | | 0.2098 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 217 Dangerous builds = 16 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 29184 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29184 -531.83115 -531.83115 -13436.867 -8521.6947 -13686.779 -18102.126 -531.83115 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 29184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29184 -531.83115 -531.83115 -13436.867 -8521.6947 -13686.779 -18102.126 -531.83115 0 29200 -531.83119 -531.83119 19581.045 7186.6116 -3133.4021 54689.926 -531.83119 0 29300 -531.83152 -531.83152 -7110.526 -21641.509 4543.1278 -4233.1972 -531.83152 0 29400 -531.83178 -531.83178 -49177.305 -31882.261 -18520.517 -97129.137 -531.83178 0 29500 -531.83193 -531.83193 -275241.87 -240604.14 10316.996 -595438.46 -531.83193 0 29600 -531.83542 -531.83542 -2386.6029 -21590.306 9687.3614 4743.1358 -531.83542 0 29700 -531.83597 -531.83597 -32713.052 -21648.35 -13971.309 -62519.498 -531.83597 0 29735 -531.83599 -531.83599 -11838.277 -5815.2246 -13192.064 -16507.543 -531.83599 0 Loop time of 5.1942 on 1 procs for 551 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.831153832 -531.835985106 -531.835985106 Force two-norm initial, final = 19.4681 17.6618 Force max component initial, final = 14.4093 13.132 Final line search alpha, max atom move = 9.29563e-08 1.2207e-06 Iterations, force evaluations = 551 10017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3022 | 4.3022 | 4.3022 | 0.0 | 82.83 Neigh | 0.24127 | 0.24127 | 0.24127 | 0.0 | 4.65 Comm | 0.18441 | 0.18441 | 0.18441 | 0.0 | 3.55 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.0050342 | 0.0050342 | 0.0050342 | 0.0 | 0.10 Other | | 0.4612 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 490 Dangerous builds = 41 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 29735 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29735 -531.83599 -531.83599 -11838.277 -5815.2246 -13192.064 -16507.543 -531.83599 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 29735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29735 -531.83599 -531.83599 -11838.277 -5815.2246 -13192.064 -16507.543 -531.83599 0 29800 -531.83629 -531.83629 -14372.57 -10175.385 -10735.671 -22206.655 -531.83629 0 29900 -531.83689 -531.83689 -87654.198 46384.893 -124867.49 -184479.99 -531.83689 0 30000 -531.83689 -531.83689 -85976.799 46880.356 -124031.66 -180779.09 -531.83689 0 30100 -531.83689 -531.83689 -85935.268 46892.611 -124010.95 -180687.46 -531.83689 0 30130 -531.83689 -531.83689 -85933.888 46893.02 -124010.27 -180684.42 -531.83689 0 Loop time of 2.65178 on 1 procs for 395 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.835985106 -531.836891809 -531.836891809 Force two-norm initial, final = 17.6601 182.545 Force max component initial, final = 13.1328 143.728 Final line search alpha, max atom move = 3.39726e-08 4.88281e-06 Iterations, force evaluations = 395 7089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0517 | 2.0517 | 2.0517 | 0.0 | 77.37 Neigh | 0.23119 | 0.23119 | 0.23119 | 0.0 | 8.72 Comm | 0.088084 | 0.088084 | 0.088084 | 0.0 | 3.32 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Modify | 0.003123 | 0.003123 | 0.003123 | 0.0 | 0.12 Other | | 0.2776 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 646 Dangerous builds = 269 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30130 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30130 -531.83689 -531.83689 -85933.888 46893.02 -124010.27 -180684.42 -531.83689 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 30130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30130 -531.83689 -531.83689 -85933.888 46893.02 -124010.27 -180684.42 -531.83689 0 30200 -531.83851 -531.83851 -3352.0108 -127.21986 -9507.3146 -421.4981 -531.83851 0 30300 -531.83868 -531.83868 -12700.626 -16554.735 -2436.0594 -19111.085 -531.83868 0 30400 -531.83875 -531.83875 -13591.98 -18943.083 -311.9303 -21520.926 -531.83875 0 30500 -531.83882 -531.83882 -14154.56 -9538.0366 -10096.846 -22828.796 -531.83882 0 30600 -531.83883 -531.83883 -13873.562 -9007.377 -10398.714 -22214.595 -531.83883 0 30663 -531.83884 -531.83884 -14150.918 -9097.1376 -10525.997 -22829.62 -531.83884 0 Loop time of 4.23744 on 1 procs for 533 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.836891809 -531.83884042 -531.838840697 Force two-norm initial, final = 182.542 21.3998 Force max component initial, final = 143.73 18.1556 Final line search alpha, max atom move = 3.21586e-08 5.83858e-07 Iterations, force evaluations = 533 10001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3771 | 3.3771 | 3.3771 | 0.0 | 79.70 Neigh | 0.29933 | 0.29933 | 0.29933 | 0.0 | 7.06 Comm | 0.14096 | 0.14096 | 0.14096 | 0.0 | 3.33 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.0045097 | 0.0045097 | 0.0045097 | 0.0 | 0.11 Other | | 0.4154 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 617 Dangerous builds = 33 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30663 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30663 -531.83884 -531.83884 -14150.918 -9097.1376 -10525.997 -22829.62 -531.83884 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 30663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30663 -531.83884 -531.83884 -14150.918 -9097.1376 -10525.997 -22829.62 -531.83884 0 30683 -531.83884 -531.83884 -13872.765 -9004.9188 -10396.981 -22216.396 -531.83884 0 Loop time of 0.144979 on 1 procs for 20 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 = -531.838840697 -531.838841855 -531.838841855 Force two-norm initial, final = 21.3995 20.9249 Force max component initial, final = 18.1561 17.6684 Final line search alpha, max atom move = 6.90898e-08 1.2207e-06 Iterations, force evaluations = 20 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11274 | 0.11274 | 0.11274 | 0.0 | 77.76 Neigh | 0.012399 | 0.012399 | 0.012399 | 0.0 | 8.55 Comm | 0.005146 | 0.005146 | 0.005146 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.14 Other | | 0.01449 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 32 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30683 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30683 -531.83884 -531.83884 -13872.765 -9004.9188 -10396.981 -22216.396 -531.83884 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 30683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30683 -531.83884 -531.83884 -13872.765 -9004.9188 -10396.981 -22216.396 -531.83884 0 30700 -531.83884 -531.83884 -13888.92 -9009.6836 -10404.047 -22253.028 -531.83884 0 30767 -531.83885 -531.83885 -13871.811 -9002.6472 -10395.07 -22217.715 -531.83885 0 Loop time of 0.687262 on 1 procs for 84 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.838841855 -531.838849747 -531.838849747 Force two-norm initial, final = 20.9249 20.9246 Force max component initial, final = 17.6684 17.6694 Final line search alpha, max atom move = 6.90857e-08 1.2207e-06 Iterations, force evaluations = 84 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53119 | 0.53119 | 0.53119 | 0.0 | 77.29 Neigh | 0.058849 | 0.058849 | 0.058849 | 0.0 | 8.56 Comm | 0.020526 | 0.020526 | 0.020526 | 0.0 | 2.99 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.10 Other | | 0.07596 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 112 Dangerous builds = 8 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30767 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30767 -531.83885 -531.83885 -13871.811 -9002.6472 -10395.07 -22217.715 -531.83885 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 30767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30767 -531.83885 -531.83885 -13871.811 -9002.6472 -10395.07 -22217.715 -531.83885 0 30800 -531.83885 -531.83885 -13888.275 -9007.2974 -10402.051 -22255.476 -531.83885 0 30874 -531.83886 -531.83886 -13870.592 -8999.9279 -10392.582 -22219.265 -531.83886 0 Loop time of 0.846524 on 1 procs for 107 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.838849747 -531.83885944 -531.83885944 Force two-norm initial, final = 20.9246 20.9241 Force max component initial, final = 17.6694 17.6706 Final line search alpha, max atom move = 6.9081e-08 1.2207e-06 Iterations, force evaluations = 107 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67175 | 0.67175 | 0.67175 | 0.0 | 79.35 Neigh | 0.065788 | 0.065788 | 0.065788 | 0.0 | 7.77 Comm | 0.036054 | 0.036054 | 0.036054 | 0.0 | 4.26 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.11 Other | | 0.07196 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 142 Dangerous builds = 6 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30874 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30874 -531.83886 -531.83886 -13870.592 -8999.9279 -10392.582 -22219.265 -531.83886 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 30874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30874 -531.83886 -531.83886 -13870.592 -8999.9279 -10392.582 -22219.265 -531.83886 0 30900 -531.83886 -531.83886 -6350.8468 -6513.4782 -6910.0402 -5629.022 -531.83886 0 30927 -531.83887 -531.83887 -13869.5 -8997.4769 -10390.252 -22220.77 -531.83887 0 Loop time of 0.50568 on 1 procs for 53 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.83885944 -531.838868355 -531.838868355 Force two-norm initial, final = 20.9241 20.9236 Force max component initial, final = 17.6706 17.6718 Final line search alpha, max atom move = 6.90701e-08 1.22059e-06 Iterations, force evaluations = 53 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40091 | 0.40091 | 0.40091 | 0.0 | 79.28 Neigh | 0.02678 | 0.02678 | 0.02678 | 0.0 | 5.30 Comm | 0.031645 | 0.031645 | 0.031645 | 0.0 | 6.26 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.11 Other | | 0.04579 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 70 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30927 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30927 -531.83887 -531.83887 -13869.5 -8997.4769 -10390.252 -22220.77 -531.83887 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 30927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30927 -531.83887 -531.83887 -13869.5 -8997.4769 -10390.252 -22220.77 -531.83887 0 31000 -531.83888 -531.83888 -13885.394 -9001.0901 -10396.147 -22258.944 -531.83888 0 31100 -531.83888 -531.83888 -13867.376 -8993.099 -10385.969 -22223.058 -531.83888 0 31194 -531.83889 -531.83889 -13866.231 -8990.6991 -10383.604 -22224.39 -531.83889 0 Loop time of 2.20931 on 1 procs for 267 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.838868355 -531.838892952 -531.838892952 Force two-norm initial, final = 20.9236 20.922 Force max component initial, final = 17.6718 17.6746 Final line search alpha, max atom move = 6.90654e-08 1.2207e-06 Iterations, force evaluations = 267 5141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6811 | 1.6811 | 1.6811 | 0.0 | 76.09 Neigh | 0.15883 | 0.15883 | 0.15883 | 0.0 | 7.19 Comm | 0.10517 | 0.10517 | 0.10517 | 0.0 | 4.76 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.01425 | 0.01425 | 0.01425 | 0.0 | 0.64 Other | | 0.25 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 441 Dangerous builds = 29 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31194 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31194 -531.83889 -531.83889 -13866.231 -8990.6991 -10383.604 -22224.39 -531.83889 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 31194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31194 -531.83889 -531.83889 -13866.231 -8990.6991 -10383.604 -22224.39 -531.83889 0 31200 -531.83889 -531.83889 -13882.966 -8996.029 -10391.17 -22261.699 -531.83889 0 31239 -531.8389 -531.8389 -13865.663 -8989.5041 -10382.425 -22225.059 -531.8389 0 Loop time of 0.352368 on 1 procs for 45 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.838892952 -531.838897314 -531.838897314 Force two-norm initial, final = 20.922 20.9218 Force max component initial, final = 17.6746 17.6751 Final line search alpha, max atom move = 6.9063e-08 1.2207e-06 Iterations, force evaluations = 45 865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26382 | 0.26382 | 0.26382 | 0.0 | 74.87 Neigh | 0.037074 | 0.037074 | 0.037074 | 0.0 | 10.52 Comm | 0.010788 | 0.010788 | 0.010788 | 0.0 | 3.06 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.11 Other | | 0.04028 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 75 Dangerous builds = 6 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31239 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31239 -531.8389 -531.8389 -13865.663 -8989.5041 -10382.425 -22225.059 -531.8389 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 31239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31239 -531.8389 -531.8389 -13865.663 -8989.5041 -10382.425 -22225.059 -531.8389 0 31300 -531.8389 -531.8389 -13864.913 -8987.8494 -10380.798 -22226.091 -531.8389 0 31360 -531.83891 -531.83891 -13864.173 -8986.4033 -10379.36 -22226.755 -531.83891 0 Loop time of 1.00897 on 1 procs for 121 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.838897314 -531.838908618 -531.838908618 Force two-norm initial, final = 20.9218 20.921 Force max component initial, final = 17.6751 17.6764 Final line search alpha, max atom move = 6.90578e-08 1.2207e-06 Iterations, force evaluations = 121 2325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78214 | 0.78214 | 0.78214 | 0.0 | 77.52 Neigh | 0.088421 | 0.088421 | 0.088421 | 0.0 | 8.76 Comm | 0.045234 | 0.045234 | 0.045234 | 0.0 | 4.48 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.11 Other | | 0.09209 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 203 Dangerous builds = 14 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31360 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31360 -531.83891 -531.83891 -13864.173 -8986.4033 -10379.36 -22226.755 -531.83891 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 31360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31360 -531.83891 -531.83891 -13864.173 -8986.4033 -10379.36 -22226.755 -531.83891 0 31400 -531.83891 -531.83891 -13863.713 -8985.4516 -10378.418 -22227.27 -531.83891 0 31500 -531.83892 -531.83892 -13863.444 -8983.1694 -10376.295 -22230.868 -531.83892 0 31600 -531.83893 -531.83893 -13861.217 -8980.2488 -10373.272 -22230.13 -531.83893 0 31700 -531.83894 -531.83894 -13860.091 -8977.8988 -10370.947 -22231.428 -531.83894 0 31780 -531.83895 -531.83895 -13859.188 -8976.0231 -10369.09 -22232.451 -531.83895 0 Loop time of 3.46731 on 1 procs for 420 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.838908618 -531.83894646 -531.83894646 Force two-norm initial, final = 20.921 20.9187 Force max component initial, final = 17.6765 17.6809 Final line search alpha, max atom move = 6.90408e-08 1.2207e-06 Iterations, force evaluations = 420 8039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6347 | 2.6347 | 2.6347 | 0.0 | 75.99 Neigh | 0.27735 | 0.27735 | 0.27735 | 0.0 | 8.00 Comm | 0.13918 | 0.13918 | 0.13918 | 0.0 | 4.01 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.0035927 | 0.0035927 | 0.0035927 | 0.0 | 0.10 Other | | 0.4124 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 708 Dangerous builds = 45 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31780 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31780 -531.83895 -531.83895 -13859.188 -8976.0231 -10369.09 -22232.451 -531.83895 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 31780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31780 -531.83895 -531.83895 -13859.188 -8976.0231 -10369.09 -22232.451 -531.83895 0 31800 -531.83895 -531.83895 -13858.961 -8975.5548 -10368.626 -22232.704 -531.83895 0 31900 -531.83896 -531.83896 -13874.546 -8978.5459 -10373.871 -22271.22 -531.83896 0 32000 -531.83897 -531.83897 -13857.591 -8970.9844 -10364.236 -22237.553 -531.83897 0 32100 -531.83897 -531.83897 -31747.476 -14882.4 -18645.541 -61714.488 -531.83897 0 32200 -531.83898 -531.83898 -13854.273 -8965.7995 -10358.971 -22238.05 -531.83898 0 32247 -531.83899 -531.83899 -13853.714 -8964.6454 -10357.827 -22238.67 -531.83899 0 Loop time of 3.86216 on 1 procs for 467 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.83894646 -531.838987901 -531.838987901 Force two-norm initial, final = 20.9186 20.916 Force max component initial, final = 17.6809 17.6857 Final line search alpha, max atom move = 6.90219e-08 1.2207e-06 Iterations, force evaluations = 467 8894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0247 | 3.0247 | 3.0247 | 0.0 | 78.32 Neigh | 0.36316 | 0.36316 | 0.36316 | 0.0 | 9.40 Comm | 0.14127 | 0.14127 | 0.14127 | 0.0 | 3.66 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.00 Modify | 0.0040154 | 0.0040154 | 0.0040154 | 0.0 | 0.10 Other | | 0.3289 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 787 Dangerous builds = 38 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 32247 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32247 -531.83899 -531.83899 -13853.714 -8964.6454 -10357.827 -22238.67 -531.83899 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 32247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32247 -531.83899 -531.83899 -13853.714 -8964.6454 -10357.827 -22238.67 -531.83899 0 32300 -531.83899 -531.83899 -13853.108 -8963.2844 -10356.487 -22239.552 -531.83899 0 32400 -531.839 -531.839 -13852.814 -8961.0636 -10354.415 -22242.964 -531.839 0 32402 -531.839 -531.839 -13851.84 -8960.7417 -10353.964 -22240.815 -531.839 0 Loop time of 1.2675 on 1 procs for 155 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.838987901 -531.839002117 -531.839002117 Force two-norm initial, final = 20.916 20.9151 Force max component initial, final = 17.6857 17.6874 Final line search alpha, max atom move = 6.9015e-08 1.2207e-06 Iterations, force evaluations = 155 2978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98924 | 0.98924 | 0.98924 | 0.0 | 78.05 Neigh | 0.12875 | 0.12875 | 0.12875 | 0.0 | 10.16 Comm | 0.037863 | 0.037863 | 0.037863 | 0.0 | 2.99 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.0093765 | 0.0093765 | 0.0093765 | 0.0 | 0.74 Other | | 0.1022 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 259 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 32402 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32402 -531.839 -531.839 -13851.84 -8960.7417 -10353.964 -22240.815 -531.839 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 32402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32402 -531.839 -531.839 -13851.84 -8960.7417 -10353.964 -22240.815 -531.839 0 32493 -531.83901 -531.83901 -13850.739 -8958.4542 -10351.698 -22242.063 -531.83901 0 Loop time of 0.824872 on 1 procs for 91 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.839002117 -531.839010443 -531.839010443 Force two-norm initial, final = 20.9151 20.9146 Force max component initial, final = 17.6874 17.6884 Final line search alpha, max atom move = 6.90115e-08 1.2207e-06 Iterations, force evaluations = 91 1749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65924 | 0.65924 | 0.65924 | 0.0 | 79.92 Neigh | 0.062503 | 0.062503 | 0.062503 | 0.0 | 7.58 Comm | 0.030781 | 0.030781 | 0.030781 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.10 Other | | 0.07155 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 152 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 32493 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32493 -531.83901 -531.83901 -13850.739 -8958.4542 -10351.698 -22242.063 -531.83901 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 32493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32493 -531.83901 -531.83901 -13850.739 -8958.4542 -10351.698 -22242.063 -531.83901 0 32500 -531.83901 -531.83901 -13850.686 -8958.245 -10351.499 -22242.315 -531.83901 0 32600 -531.83902 -531.83902 -13866.199 -8961.2635 -10356.758 -22280.575 -531.83902 0 32700 -531.83903 -531.83903 -13864.989 -8958.7615 -10354.281 -22281.924 -531.83903 0 32800 -531.83904 -531.83904 -13847.123 -8950.9508 -10344.271 -22246.147 -531.83904 0 32900 -531.83905 -531.83905 -32084.239 -14977.156 -18786.301 -62489.261 -531.83905 0 32908 -531.83905 -531.83905 -13845.926 -8948.4664 -10341.811 -22247.502 -531.83905 0 Loop time of 3.49985 on 1 procs for 415 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.839010443 -531.839046767 -531.839046767 Force two-norm initial, final = 20.9146 20.9123 Force max component initial, final = 17.6884 17.6926 Final line search alpha, max atom move = 6.8995e-08 1.2207e-06 Iterations, force evaluations = 415 7940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7247 | 2.7247 | 2.7247 | 0.0 | 77.85 Neigh | 0.30227 | 0.30227 | 0.30227 | 0.0 | 8.64 Comm | 0.11601 | 0.11601 | 0.11601 | 0.0 | 3.31 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.00 Modify | 0.0035033 | 0.0035033 | 0.0035033 | 0.0 | 0.10 Other | | 0.3532 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 698 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 32908 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32908 -531.83905 -531.83905 -13845.926 -8948.4664 -10341.811 -22247.502 -531.83905 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 32908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32908 -531.83905 -531.83905 -13845.926 -8948.4664 -10341.811 -22247.502 -531.83905 0 32993 -531.83905 -531.83905 -13844.95 -8946.4393 -10339.804 -22248.606 -531.83905 0 Loop time of 0.684467 on 1 procs for 85 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.839046767 -531.839054137 -531.839054137 Force two-norm initial, final = 20.9123 20.9118 Force max component initial, final = 17.6926 17.6935 Final line search alpha, max atom move = 6.89916e-08 1.2207e-06 Iterations, force evaluations = 85 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53898 | 0.53898 | 0.53898 | 0.0 | 78.74 Neigh | 0.064194 | 0.064194 | 0.064194 | 0.0 | 9.38 Comm | 0.020707 | 0.020707 | 0.020707 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.11 Other | | 0.05982 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 143 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 32993 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32993 -531.83905 -531.83905 -13844.95 -8946.4393 -10339.804 -22248.606 -531.83905 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 32993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32993 -531.83905 -531.83905 -13844.95 -8946.4393 -10339.804 -22248.606 -531.83905 0 33000 -531.83905 -531.83905 -13844.899 -8946.2336 -10339.608 -22248.855 -531.83905 0 33100 -531.83906 -531.83906 -14140.137 -9041.7465 -10474.413 -22904.253 -531.83906 0 33152 -531.83907 -531.83907 -13843.105 -8942.622 -10336.024 -22250.67 -531.83907 0 Loop time of 1.3734 on 1 procs for 159 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.839054137 -531.839068006 -531.839068006 Force two-norm initial, final = 20.9118 20.9109 Force max component initial, final = 17.6935 17.6951 Final line search alpha, max atom move = 6.89853e-08 1.2207e-06 Iterations, force evaluations = 159 3032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0488 | 1.0488 | 1.0488 | 0.0 | 76.36 Neigh | 0.12686 | 0.12686 | 0.12686 | 0.0 | 9.24 Comm | 0.062158 | 0.062158 | 0.062158 | 0.0 | 4.53 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.0013328 | 0.0013328 | 0.0013328 | 0.0 | 0.10 Other | | 0.1342 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 267 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 33152 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33152 -531.83907 -531.83907 -13843.105 -8942.622 -10336.024 -22250.67 -531.83907 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 33152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33152 -531.83907 -531.83907 -13843.105 -8942.622 -10336.024 -22250.67 -531.83907 0 33200 -531.83907 -531.83907 -13842.575 -8941.5059 -10334.92 -22251.299 -531.83907 0 33300 -531.83908 -531.83908 563.30814 -4177.8737 -3663.0418 9530.8399 -531.83908 0 33400 -531.83909 -531.83909 525.61412 -4188.2779 -3678.6262 9443.7464 -531.83909 0 33475 -531.8391 -531.8391 -13839.453 -8935.0419 -10328.521 -22254.795 -531.8391 0 Loop time of 2.68944 on 1 procs for 323 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.839068006 -531.839095542 -531.839095542 Force two-norm initial, final = 20.9109 20.9092 Force max component initial, final = 17.6951 17.6983 Final line search alpha, max atom move = 6.89725e-08 1.2207e-06 Iterations, force evaluations = 323 6171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0562 | 2.0562 | 2.0562 | 0.0 | 76.45 Neigh | 0.25986 | 0.25986 | 0.25986 | 0.0 | 9.66 Comm | 0.084961 | 0.084961 | 0.084961 | 0.0 | 3.16 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.002749 | 0.002749 | 0.002749 | 0.0 | 0.10 Other | | 0.2856 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 544 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 33475 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33475 -531.8391 -531.8391 -13839.453 -8935.0419 -10328.521 -22254.795 -531.8391 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 33475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33475 -531.8391 -531.8391 -13839.453 -8935.0419 -10328.521 -22254.795 -531.8391 0 33500 -531.8391 -531.8391 -13840.103 -8934.6978 -10328.311 -22257.3 -531.8391 0 33600 -531.83911 -531.83911 -4632.1627 -5889.2287 -6063.2268 -1944.0325 -531.83911 0 33619 -531.83911 -531.83911 -13837.847 -8931.7181 -10325.229 -22256.594 -531.83911 0 Loop time of 1.26607 on 1 procs for 144 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.839095542 -531.839107609 -531.839107609 Force two-norm initial, final = 20.9091 20.9084 Force max component initial, final = 17.6983 17.6997 Final line search alpha, max atom move = 6.89673e-08 1.2207e-06 Iterations, force evaluations = 144 2751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.02 | 1.02 | 1.02 | 0.0 | 80.56 Neigh | 0.095364 | 0.095364 | 0.095364 | 0.0 | 7.53 Comm | 0.04328 | 0.04328 | 0.04328 | 0.0 | 3.42 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.0011961 | 0.0011961 | 0.0011961 | 0.0 | 0.09 Other | | 0.1062 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 243 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 33619 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33619 -531.83911 -531.83911 -13837.847 -8931.7181 -10325.229 -22256.594 -531.83911 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 33619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33619 -531.83911 -531.83911 -13837.847 -8931.7181 -10325.229 -22256.594 -531.83911 0 33700 -531.83911 -531.83911 -13836.89 -8929.7313 -10323.261 -22257.678 -531.83911 0 33800 -531.83912 -531.83912 -13835.716 -8927.3059 -10320.859 -22258.983 -531.83912 0 33900 -531.83913 -531.83913 -13834.65 -8925.1058 -10318.681 -22260.163 -531.83913 0 34000 -531.83914 -531.83914 -32423.897 -15067.709 -18923.674 -63280.308 -531.83914 0 34013 -531.83914 -531.83914 -13833.38 -8922.475 -10316.076 -22261.59 -531.83914 0 Loop time of 3.30974 on 1 procs for 394 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.839107609 -531.839141147 -531.839141147 Force two-norm initial, final = 20.9084 20.9062 Force max component initial, final = 17.6997 17.7036 Final line search alpha, max atom move = 6.89518e-08 1.2207e-06 Iterations, force evaluations = 394 7528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5788 | 2.5788 | 2.5788 | 0.0 | 77.92 Neigh | 0.33149 | 0.33149 | 0.33149 | 0.0 | 10.02 Comm | 0.10555 | 0.10555 | 0.10555 | 0.0 | 3.19 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.0033433 | 0.0033433 | 0.0033433 | 0.0 | 0.10 Other | | 0.2904 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 662 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 34013 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34013 -531.83914 -531.83914 -13833.38 -8922.475 -10316.076 -22261.59 -531.83914 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 34013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34013 -531.83914 -531.83914 -13833.38 -8922.475 -10316.076 -22261.59 -531.83914 0 34100 -531.83915 -531.83915 274.48384 -4257.6087 -3782.4629 8863.5231 -531.83915 0 34200 -531.83916 -531.83916 -14126.87 -9015.8144 -10448.614 -22916.181 -531.83916 0 34300 -531.83917 -531.83917 -32482.657 -15081.248 -18945.491 -63421.232 -531.83917 0 34400 -531.83917 -531.83917 -13830.026 -8913.8579 -10307.673 -22268.547 -531.83917 0 34403 -531.83917 -531.83917 -13829.054 -8913.5365 -10307.223 -22266.402 -531.83917 0 Loop time of 3.57508 on 1 procs for 390 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.839141147 -531.83917355 -531.83917355 Force two-norm initial, final = 20.9062 20.9041 Force max component initial, final = 17.7036 17.7074 Final line search alpha, max atom move = 6.89375e-08 1.2207e-06 Iterations, force evaluations = 390 7451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7414 | 2.7414 | 2.7414 | 0.0 | 76.68 Neigh | 0.32373 | 0.32373 | 0.32373 | 0.0 | 9.06 Comm | 0.12716 | 0.12716 | 0.12716 | 0.0 | 3.56 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.0034964 | 0.0034964 | 0.0034964 | 0.0 | 0.10 Other | | 0.3792 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 657 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 34403 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34403 -531.83917 -531.83917 -13829.054 -8913.5365 -10307.223 -22266.402 -531.83917 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 34403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34403 -531.83917 -531.83917 -13829.054 -8913.5365 -10307.223 -22266.402 -531.83917 0 34500 -531.83918 -531.83918 134.10264 -4296.3512 -3840.4949 8539.154 -531.83918 0 34600 -531.83919 -531.83919 -13827.822 -8909.309 -10303.168 -22270.988 -531.83919 0 34676 -531.8392 -531.8392 -13826.025 -8907.2649 -10301.013 -22269.798 -531.8392 0 Loop time of 2.16127 on 1 procs for 273 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.83917355 -531.839196282 -531.839196282 Force two-norm initial, final = 20.9041 20.9027 Force max component initial, final = 17.7074 17.71 Final line search alpha, max atom move = 6.89269e-08 1.2207e-06 Iterations, force evaluations = 273 5216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6731 | 1.6731 | 1.6731 | 0.0 | 77.41 Neigh | 0.1939 | 0.1939 | 0.1939 | 0.0 | 8.97 Comm | 0.079184 | 0.079184 | 0.079184 | 0.0 | 3.66 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.0023761 | 0.0023761 | 0.0023761 | 0.0 | 0.11 Other | | 0.2127 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 459 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 34676 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34676 -531.8392 -531.8392 -13826.025 -8907.2649 -10301.013 -22269.798 -531.8392 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 34676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34676 -531.8392 -531.8392 -13826.025 -8907.2649 -10301.013 -22269.798 -531.8392 0 34700 -531.8392 -531.8392 -14120.922 -9004.1968 -10437.055 -22921.515 -531.8392 0 34800 -531.83921 -531.83921 -13825.524 -8904.5656 -10298.47 -22273.536 -531.83921 0 34900 -531.83922 -531.83922 -13823.467 -8901.9003 -10295.707 -22272.794 -531.83922 0 35000 -531.83922 -531.83922 -13838.906 -8905.0225 -10301.048 -22310.648 -531.83922 0 35100 -531.83923 -531.83923 -78.455335 -4355.0063 -3928.3591 8047.9993 -531.83923 0 35200 -531.83924 -531.83924 -4624.3783 -5855.6312 -6031.3736 -1986.1301 -531.83924 0 Loop time of 5.73163 on 1 procs for 524 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.839196282 -531.839240037 -531.839240137 Force two-norm initial, final = 20.9027 8.21381 Force max component initial, final = 17.71 4.79643 Final line search alpha, max atom move = 3.44538e-08 1.65255e-07 Iterations, force evaluations = 524 10015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4012 | 4.4012 | 4.4012 | 0.0 | 76.79 Neigh | 0.53041 | 0.53041 | 0.53041 | 0.0 | 9.25 Comm | 0.19495 | 0.19495 | 0.19495 | 0.0 | 3.40 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.0047588 | 0.0047588 | 0.0047588 | 0.0 | 0.08 Other | | 0.6002 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 878 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 35200 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35200 -531.83924 -531.83924 -4624.3783 -5855.6312 -6031.3736 -1986.1301 -531.83924 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 35200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35200 -531.83924 -531.83924 -4624.3783 -5855.6312 -6031.3736 -1986.1301 -531.83924 0 35300 -531.83925 -531.83925 -13819.125 -8893.0424 -10286.925 -22277.409 -531.83925 0 35400 -531.83926 -531.83926 -13834.605 -8896.1934 -10292.298 -22315.323 -531.83926 0 35500 -531.83926 -531.83926 -13816.959 -8888.5763 -10282.501 -22279.798 -531.83926 0 35519 -531.83927 -531.83927 -13816.753 -8888.1525 -10282.08 -22280.026 -531.83927 0 Loop time of 2.85444 on 1 procs for 319 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.839240137 -531.839265438 -531.839265438 Force two-norm initial, final = 8.2138 20.8982 Force max component initial, final = 4.79642 17.718 Final line search alpha, max atom move = 6.88962e-08 1.2207e-06 Iterations, force evaluations = 319 6093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1698 | 2.1698 | 2.1698 | 0.0 | 76.01 Neigh | 0.29718 | 0.29718 | 0.29718 | 0.0 | 10.41 Comm | 0.096855 | 0.096855 | 0.096855 | 0.0 | 3.39 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.00 Modify | 0.003233 | 0.003233 | 0.003233 | 0.0 | 0.11 Other | | 0.2873 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 538 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 35519 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35519 -531.83927 -531.83927 -13816.753 -8888.1525 -10282.08 -22280.026 -531.83927 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 35519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35519 -531.83927 -531.83927 -13816.753 -8888.1525 -10282.08 -22280.026 -531.83927 0 35600 -531.83927 -531.83927 -13815.827 -8886.2439 -10280.191 -22281.048 -531.83927 0 35700 -531.83928 -531.83928 -32479.862 -15053.545 -18919.679 -63466.362 -531.83928 0 35750 -531.83928 -531.83928 -13814.182 -8882.8569 -10276.836 -22282.853 -531.83928 0 Loop time of 2.14546 on 1 procs for 231 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.839265438 -531.839284577 -531.839284577 Force two-norm initial, final = 20.8982 20.8969 Force max component initial, final = 17.718 17.7202 Final line search alpha, max atom move = 6.88876e-08 1.2207e-06 Iterations, force evaluations = 231 4439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6592 | 1.6592 | 1.6592 | 0.0 | 77.34 Neigh | 0.18277 | 0.18277 | 0.18277 | 0.0 | 8.52 Comm | 0.064772 | 0.064772 | 0.064772 | 0.0 | 3.02 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.0022876 | 0.0022876 | 0.0022876 | 0.0 | 0.11 Other | | 0.2364 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 387 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 35750 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35750 -531.83928 -531.83928 -13814.182 -8882.8569 -10276.836 -22282.853 -531.83928 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 35750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35750 -531.83928 -531.83928 -13814.182 -8882.8569 -10276.836 -22282.853 -531.83928 0 35800 -531.83929 -531.83929 -13814.532 -8881.9092 -10276.026 -22285.66 -531.83929 0 35900 -531.8393 -531.8393 -13829.028 -8884.7521 -10280.961 -22321.371 -531.8393 0 35947 -531.8393 -531.8393 -13811.925 -8878.214 -10272.236 -22285.326 -531.8393 0 Loop time of 2.46539 on 1 procs for 197 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.839284577 -531.839301351 -531.839301351 Force two-norm initial, final = 20.8969 20.8959 Force max component initial, final = 17.7202 17.7221 Final line search alpha, max atom move = 6.88798e-08 1.2207e-06 Iterations, force evaluations = 197 3787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8383 | 1.8383 | 1.8383 | 0.0 | 74.57 Neigh | 0.21556 | 0.21556 | 0.21556 | 0.0 | 8.74 Comm | 0.10761 | 0.10761 | 0.10761 | 0.0 | 4.36 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.0019369 | 0.0019369 | 0.0019369 | 0.0 | 0.08 Other | | 0.3019 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 328 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 35947 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35947 -531.8393 -531.8393 -13811.925 -8878.214 -10272.236 -22285.326 -531.8393 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 35947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35947 -531.8393 -531.8393 -13811.925 -8878.214 -10272.236 -22285.326 -531.8393 0 36000 -531.83931 -531.83931 -32407.752 -15023.848 -18880.925 -63318.482 -531.83931 0 36026 -531.83931 -531.83931 -13811.107 -8876.5303 -10270.567 -22286.224 -531.83931 0 Loop time of 0.952144 on 1 procs for 79 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.839301351 -531.839307435 -531.839307435 Force two-norm initial, final = 20.8958 20.8955 Force max component initial, final = 17.7221 17.7228 Final line search alpha, max atom move = 6.88774e-08 1.2207e-06 Iterations, force evaluations = 79 1517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73064 | 0.73064 | 0.73064 | 0.0 | 76.74 Neigh | 0.10609 | 0.10609 | 0.10609 | 0.0 | 11.14 Comm | 0.032524 | 0.032524 | 0.032524 | 0.0 | 3.42 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.08 Other | | 0.08213 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 134 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 36026 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36026 -531.83931 -531.83931 -13811.107 -8876.5303 -10270.567 -22286.224 -531.83931 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 36026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36026 -531.83931 -531.83931 -13811.107 -8876.5303 -10270.567 -22286.224 -531.83931 0 36100 -531.83931 -531.83931 -423.43945 -4450.2143 -4070.9659 7250.8618 -531.83931 0 36200 -531.83932 -531.83932 -13809.265 -8872.7459 -10266.818 -22288.232 -531.83932 0 36300 -531.83933 -531.83933 -13808.145 -8870.4388 -10264.533 -22289.465 -531.83933 0 36400 -531.83934 -531.83934 -32275.049 -14972.562 -18812.692 -63039.893 -531.83934 0 36462 -531.83934 -531.83934 -13806.416 -8866.8794 -10261.006 -22291.361 -531.83934 0 Loop time of 4.66189 on 1 procs for 436 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.839307435 -531.839342278 -531.839342278 Force two-norm initial, final = 20.8955 20.8932 Force max component initial, final = 17.7228 17.7268 Final line search alpha, max atom move = 6.88615e-08 1.2207e-06 Iterations, force evaluations = 436 8370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5623 | 3.5623 | 3.5623 | 0.0 | 76.41 Neigh | 0.44054 | 0.44054 | 0.44054 | 0.0 | 9.45 Comm | 0.19579 | 0.19579 | 0.19579 | 0.0 | 4.20 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.0041986 | 0.0041986 | 0.0041986 | 0.0 | 0.09 Other | | 0.459 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 734 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 36462 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36462 -531.83934 -531.83934 -13806.416 -8866.8794 -10261.006 -22291.361 -531.83934 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 36462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36462 -531.83934 -531.83934 -13806.416 -8866.8794 -10261.006 -22291.361 -531.83934 0 36500 -531.83935 -531.83935 -13806.005 -8866.042 -10260.175 -22291.799 -531.83935 0 36600 -531.83935 -531.83935 -32187.106 -14939.622 -18768.432 -62853.265 -531.83935 0 36663 -531.83936 -531.83936 -13804.175 -8862.2811 -10256.449 -22293.793 -531.83936 0 Loop time of 1.82114 on 1 procs for 201 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.839342278 -531.839358865 -531.839358865 Force two-norm initial, final = 20.8932 20.8921 Force max component initial, final = 17.7268 17.7287 Final line search alpha, max atom move = 6.88544e-08 1.2207e-06 Iterations, force evaluations = 201 3841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4084 | 1.4084 | 1.4084 | 0.0 | 77.34 Neigh | 0.20908 | 0.20908 | 0.20908 | 0.0 | 11.48 Comm | 0.051634 | 0.051634 | 0.051634 | 0.0 | 2.84 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.00 Modify | 0.0017796 | 0.0017796 | 0.0017796 | 0.0 | 0.10 Other | | 0.1502 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 336 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 36663 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36663 -531.83936 -531.83936 -13804.175 -8862.2811 -10256.449 -22293.793 -531.83936 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 36663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36663 -531.83936 -531.83936 -13804.175 -8862.2811 -10256.449 -22293.793 -531.83936 0 36694 -531.83936 -531.83936 -13803.868 -8861.6541 -10255.828 -22294.121 -531.83936 0 Loop time of 0.263094 on 1 procs for 31 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.839358865 -531.839361123 -531.839361123 Force two-norm initial, final = 20.8921 20.8919 Force max component initial, final = 17.7287 17.729 Final line search alpha, max atom move = 6.88535e-08 1.2207e-06 Iterations, force evaluations = 31 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20841 | 0.20841 | 0.20841 | 0.0 | 79.21 Neigh | 0.020699 | 0.020699 | 0.020699 | 0.0 | 7.87 Comm | 0.011211 | 0.011211 | 0.011211 | 0.0 | 4.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.10 Other | | 0.02251 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 53 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 36694 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36694 -531.83936 -531.83936 -13803.868 -8861.6541 -10255.828 -22294.121 -531.83936 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 36694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36694 -531.83936 -531.83936 -13803.868 -8861.6541 -10255.828 -22294.121 -531.83936 0 36700 -531.83936 -531.83936 -13804.73 -8861.765 -10256.067 -22296.358 -531.83936 0 36769 -531.83937 -531.83937 -13803.059 -8859.987 -10254.176 -22295.014 -531.83937 0 Loop time of 0.528651 on 1 procs for 75 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.839361123 -531.839367142 -531.839367142 Force two-norm initial, final = 20.8919 20.8916 Force max component initial, final = 17.729 17.7297 Final line search alpha, max atom move = 6.88504e-08 1.2207e-06 Iterations, force evaluations = 75 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39782 | 0.39782 | 0.39782 | 0.0 | 75.25 Neigh | 0.055258 | 0.055258 | 0.055258 | 0.0 | 10.45 Comm | 0.017489 | 0.017489 | 0.017489 | 0.0 | 3.31 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.12 Other | | 0.05741 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 126 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 36769 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36769 -531.83937 -531.83937 -13803.059 -8859.987 -10254.176 -22295.014 -531.83937 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 36769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36769 -531.83937 -531.83937 -13803.059 -8859.987 -10254.176 -22295.014 -531.83937 0 36789 -531.83937 -531.83937 -13802.855 -8859.5697 -10253.763 -22295.234 -531.83937 0 Loop time of 0.205829 on 1 procs for 20 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.839367142 -531.839368646 -531.839368646 Force two-norm initial, final = 20.8916 20.8915 Force max component initial, final = 17.7297 17.7299 Final line search alpha, max atom move = 6.88501e-08 1.2207e-06 Iterations, force evaluations = 20 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16328 | 0.16328 | 0.16328 | 0.0 | 79.33 Neigh | 0.022366 | 0.022366 | 0.022366 | 0.0 | 10.87 Comm | 0.0053477 | 0.0053477 | 0.0053477 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.10 Other | | 0.01463 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 34 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 36789 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36789 -531.83937 -531.83937 -13802.855 -8859.5697 -10253.763 -22295.234 -531.83937 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 36789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36789 -531.83937 -531.83937 -13802.855 -8859.5697 -10253.763 -22295.234 -531.83937 0 36800 -531.83937 -531.83937 -13802.755 -8859.3611 -10253.557 -22295.345 -531.83937 0 36900 -531.83938 -531.83938 -32041.591 -14886.083 -18696.08 -62542.609 -531.83938 0 37000 -531.83939 -531.83939 -13800.624 -8854.9875 -10249.223 -22297.66 -531.83939 0 37063 -531.83939 -531.83939 -13799.914 -8853.5312 -10247.78 -22298.43 -531.83939 0 Loop time of 2.26519 on 1 procs for 274 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.839368646 -531.839390416 -531.839390416 Force two-norm initial, final = 20.8915 20.89 Force max component initial, final = 17.7299 17.7324 Final line search alpha, max atom move = 6.88401e-08 1.2207e-06 Iterations, force evaluations = 274 5235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8057 | 1.8057 | 1.8057 | 0.0 | 79.72 Neigh | 0.18235 | 0.18235 | 0.18235 | 0.0 | 8.05 Comm | 0.068753 | 0.068753 | 0.068753 | 0.0 | 3.04 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.0025163 | 0.0025163 | 0.0025163 | 0.0 | 0.11 Other | | 0.2058 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 461 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 37063 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37063 -531.83939 -531.83939 -13799.914 -8853.5312 -10247.78 -22298.43 -531.83939 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 37063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37063 -531.83939 -531.83939 -13799.914 -8853.5312 -10247.78 -22298.43 -531.83939 0 37100 -531.83939 -531.83939 -4615.314 -5817.0374 -5994.7618 -2034.1427 -531.83939 0 37200 -531.8394 -531.8394 -13798.392 -8850.4122 -10244.688 -22300.075 -531.8394 0 37245 -531.83941 -531.83941 -13797.89 -8849.3747 -10243.661 -22300.635 -531.83941 0 Loop time of 1.55308 on 1 procs for 182 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.839390416 -531.839405399 -531.839405399 Force two-norm initial, final = 20.89 20.8891 Force max component initial, final = 17.7324 17.7341 Final line search alpha, max atom move = 6.88334e-08 1.2207e-06 Iterations, force evaluations = 182 3478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1799 | 1.1799 | 1.1799 | 0.0 | 75.97 Neigh | 0.19342 | 0.19342 | 0.19342 | 0.0 | 12.45 Comm | 0.044128 | 0.044128 | 0.044128 | 0.0 | 2.84 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.00 Modify | 0.0015807 | 0.0015807 | 0.0015807 | 0.0 | 0.10 Other | | 0.134 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 304 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 37245 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37245 -531.83941 -531.83941 -13797.89 -8849.3747 -10243.661 -22300.635 -531.83941 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 37245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37245 -531.83941 -531.83941 -13797.89 -8849.3747 -10243.661 -22300.635 -531.83941 0 37300 -531.83941 -531.83941 -13797.332 -8848.1445 -10242.449 -22301.403 -531.83941 0 37392 -531.83942 -531.83942 -13796.267 -8846.0507 -10240.367 -22302.384 -531.83942 0 Loop time of 1.10914 on 1 procs for 147 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 = -531.839405399 -531.83941737 -531.83941737 Force two-norm initial, final = 20.8891 20.8883 Force max component initial, final = 17.7341 17.7354 Final line search alpha, max atom move = 6.88281e-08 1.2207e-06 Iterations, force evaluations = 147 2824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89012 | 0.89012 | 0.89012 | 0.0 | 80.25 Neigh | 0.088405 | 0.088405 | 0.088405 | 0.0 | 7.97 Comm | 0.035235 | 0.035235 | 0.035235 | 0.0 | 3.18 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0012898 | 0.0012898 | 0.0012898 | 0.0 | 0.12 Other | | 0.09408 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 246 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 37392 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37392 -531.83942 -531.83942 -13796.267 -8846.0507 -10240.367 -22302.384 -531.83942 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 37392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37392 -531.83942 -531.83942 -13796.267 -8846.0507 -10240.367 -22302.384 -531.83942 0 37400 -531.83942 -531.83942 -13796.22 -8845.8615 -10240.185 -22302.612 -531.83942 0 37401 -531.83942 -531.83942 -13796.168 -8845.8444 -10240.162 -22302.499 -531.83942 0 Loop time of 0.0625889 on 1 procs for 9 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 = -531.83941737 -531.839418118 -531.839418118 Force two-norm initial, final = 20.8883 20.8882 Force max component initial, final = 17.7354 17.7355 Final line search alpha, max atom move = 6.88278e-08 1.2207e-06 Iterations, force evaluations = 9 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048436 | 0.048436 | 0.048436 | 0.0 | 77.39 Neigh | 0.0057364 | 0.0057364 | 0.0057364 | 0.0 | 9.17 Comm | 0.0022798 | 0.0022798 | 0.0022798 | 0.0 | 3.64 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.12 Other | | 0.006042 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 15 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 37401 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37401 -531.83942 -531.83942 -13796.168 -8845.8444 -10240.162 -22302.499 -531.83942 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 37401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37401 -531.83942 -531.83942 -13796.168 -8845.8444 -10240.162 -22302.499 -531.83942 0 37436 -531.83942 -531.83942 -13795.76 -8845.0132 -10239.337 -22302.93 -531.83942 0 Loop time of 0.230112 on 1 procs for 35 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 = -531.839418118 -531.839421109 -531.839421109 Force two-norm initial, final = 20.8882 20.888 Force max component initial, final = 17.7355 17.7359 Final line search alpha, max atom move = 6.88268e-08 1.2207e-06 Iterations, force evaluations = 35 673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17932 | 0.17932 | 0.17932 | 0.0 | 77.93 Neigh | 0.02034 | 0.02034 | 0.02034 | 0.0 | 8.84 Comm | 0.0081916 | 0.0081916 | 0.0081916 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.13 Other | | 0.02197 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 58 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 37436 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37436 -531.83942 -531.83942 -13795.76 -8845.0132 -10239.337 -22302.93 -531.83942 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 37436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37436 -531.83942 -531.83942 -13795.76 -8845.0132 -10239.337 -22302.93 -531.83942 0 37500 -531.83943 -531.83943 -4613.3846 -5808.9178 -5987.0556 -2044.1804 -531.83943 0 37600 -531.83943 -531.83943 -13794.994 -8841.7998 -10236.283 -22306.9 -531.83943 0 37700 -531.83944 -531.83944 -31518.327 -14698.092 -18440.061 -61416.829 -531.83944 0 37800 -531.83945 -531.83945 -1017.2177 -4614.0226 -4316.3558 5878.7252 -531.83945 0 37860 -531.83946 -531.83946 -13790.793 -8834.8404 -10229.255 -22308.284 -531.83946 0 Loop time of 3.48988 on 1 procs for 424 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.839421109 -531.839457727 -531.839457727 Force two-norm initial, final = 20.888 20.8856 Force max component initial, final = 17.7359 17.74 Final line search alpha, max atom move = 6.88106e-08 1.2207e-06 Iterations, force evaluations = 424 8154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6627 | 2.6627 | 2.6627 | 0.0 | 76.30 Neigh | 0.34182 | 0.34182 | 0.34182 | 0.0 | 9.79 Comm | 0.14804 | 0.14804 | 0.14804 | 0.0 | 4.24 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.019361 | 0.019361 | 0.019361 | 0.0 | 0.55 Other | | 0.3179 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 711 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 37860 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37860 -531.83946 -531.83946 -13790.793 -8834.8404 -10229.255 -22308.284 -531.83946 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 37860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37860 -531.83946 -531.83946 -13790.793 -8834.8404 -10229.255 -22308.284 -531.83946 0 37878 -531.83946 -531.83946 -13790.597 -8834.4275 -10228.847 -22308.517 -531.83946 0 Loop time of 0.159948 on 1 procs for 18 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.839457727 -531.839459222 -531.839459222 Force two-norm initial, final = 20.8856 20.8855 Force max component initial, final = 17.74 17.7402 Final line search alpha, max atom move = 6.88096e-08 1.2207e-06 Iterations, force evaluations = 18 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12107 | 0.12107 | 0.12107 | 0.0 | 75.69 Neigh | 0.010753 | 0.010753 | 0.010753 | 0.0 | 6.72 Comm | 0.0042491 | 0.0042491 | 0.0042491 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.08 Other | | 0.02374 | | | 14.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 30 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 37878 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37878 -531.83946 -531.83946 -13790.597 -8834.4275 -10228.847 -22308.517 -531.83946 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 37878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37878 -531.83946 -531.83946 -13790.597 -8834.4275 -10228.847 -22308.517 -531.83946 0 37900 -531.83946 -531.83946 -31330.763 -14631.555 -18349.068 -61011.665 -531.83946 0 38000 -531.83947 -531.83947 -31256.016 -14605.101 -18312.863 -60850.083 -531.83947 0 38100 -531.84032 -531.84032 -32720.659 -15128.731 -18567.603 -64465.644 -531.84032 0 38158 -531.84037 -531.84037 -42526.623 -7521.2217 -33890.988 -86167.66 -531.84037 0 Loop time of 2.59193 on 1 procs for 280 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.839459222 -531.840371533 -531.840371533 Force two-norm initial, final = 20.8855 74.2277 Force max component initial, final = 17.7402 68.5135 Final line search alpha, max atom move = 3.56339e-08 2.4414e-06 Iterations, force evaluations = 280 5234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0193 | 2.0193 | 2.0193 | 0.0 | 77.91 Neigh | 0.2262 | 0.2262 | 0.2262 | 0.0 | 8.73 Comm | 0.11925 | 0.11925 | 0.11925 | 0.0 | 4.60 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.0023322 | 0.0023322 | 0.0023322 | 0.0 | 0.09 Other | | 0.2248 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 388 Dangerous builds = 5 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 38158 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38158 -531.84037 -531.84037 -42526.623 -7521.2217 -33890.988 -86167.66 -531.84037 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 38158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38158 -531.84037 -531.84037 -42526.623 -7521.2217 -33890.988 -86167.66 -531.84037 0 38200 -531.84039 -531.84039 -54653.932 -19875.271 -31180.866 -112905.66 -531.84039 0 38300 -531.84051 -531.84051 -30694.399 -14293.381 -17706 -60083.816 -531.84051 0 38400 -531.84114 -531.84114 -26798.63 -15003.777 -13671.907 -51720.207 -531.84114 0 38424 -531.84114 -531.84114 -11367.496 -513.84632 -15739.481 -17849.161 -531.84114 0 Loop time of 1.85731 on 1 procs for 266 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.840371533 -531.841140466 -531.841140466 Force two-norm initial, final = 74.2277 19.5056 Force max component initial, final = 68.5143 14.1908 Final line search alpha, max atom move = 8.60207e-08 1.2207e-06 Iterations, force evaluations = 266 4908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5283 | 1.5283 | 1.5283 | 0.0 | 82.28 Neigh | 0.10531 | 0.10531 | 0.10531 | 0.0 | 5.67 Comm | 0.057737 | 0.057737 | 0.057737 | 0.0 | 3.11 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.0022013 | 0.0022013 | 0.0022013 | 0.0 | 0.12 Other | | 0.1637 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 295 Dangerous builds = 31 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 38424 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38424 -531.84114 -531.84114 -11367.496 -513.84632 -15739.481 -17849.161 -531.84114 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 38424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38424 -531.84114 -531.84114 -11367.496 -513.84632 -15739.481 -17849.161 -531.84114 0 38500 -531.84118 -531.84118 -13321.556 -8840.5461 -9084.7668 -22039.356 -531.84118 0 38600 -531.84138 -531.84138 -24408.985 -9340.9299 -17261.282 -46624.743 -531.84138 0 38700 -531.84142 -531.84142 -11093.893 -3227.1237 -12787.393 -17267.162 -531.84142 0 38800 -531.84142 -531.84142 -6219.6186 -19571.4 7361.3446 -6448.8009 -531.84142 0 38882 -531.84146 -531.84146 -42378.983 -7309.8563 -33481.538 -86345.554 -531.84146 0 Loop time of 4.67302 on 1 procs for 458 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.841140466 -531.841461327 -531.841461327 Force two-norm initial, final = 19.5053 74.2203 Force max component initial, final = 14.1909 68.6455 Final line search alpha, max atom move = 3.55654e-08 2.44141e-06 Iterations, force evaluations = 458 8510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7932 | 3.7932 | 3.7932 | 0.0 | 81.17 Neigh | 0.33048 | 0.33048 | 0.33048 | 0.0 | 7.07 Comm | 0.15891 | 0.15891 | 0.15891 | 0.0 | 3.40 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.0040019 | 0.0040019 | 0.0040019 | 0.0 | 0.09 Other | | 0.3864 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 568 Dangerous builds = 73 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 38882 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38882 -531.84146 -531.84146 -42378.983 -7309.8563 -33481.538 -86345.554 -531.84146 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 38882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38882 -531.84146 -531.84146 -42378.983 -7309.8563 -33481.538 -86345.554 -531.84146 0 38900 -531.84147 -531.84147 23434.085 -2666.7605 14025.655 58943.361 -531.84147 0 39000 -531.84167 -531.84167 9212.6507 -501.3545 693.52898 27445.778 -531.84167 0 39100 -531.84205 -531.84205 -12144.049 -5423.0565 -11138.966 -19870.124 -531.84205 0 39195 -531.84213 -531.84213 -10871.373 -3794.1345 -11720.062 -17099.924 -531.84213 0 Loop time of 3.10005 on 1 procs for 313 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.841461327 -531.842125299 -531.842125299 Force two-norm initial, final = 74.2202 16.97 Force max component initial, final = 68.6457 13.5933 Final line search alpha, max atom move = 8.98016e-08 1.2207e-06 Iterations, force evaluations = 313 5803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5628 | 2.5628 | 2.5628 | 0.0 | 82.67 Neigh | 0.14876 | 0.14876 | 0.14876 | 0.0 | 4.80 Comm | 0.070672 | 0.070672 | 0.070672 | 0.0 | 2.28 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.0028274 | 0.0028274 | 0.0028274 | 0.0 | 0.09 Other | | 0.3149 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 313 Dangerous builds = 107 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 39195 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39195 -531.84213 -531.84213 -10871.373 -3794.1345 -11720.062 -17099.924 -531.84213 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 39195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39195 -531.84213 -531.84213 -10871.373 -3794.1345 -11720.062 -17099.924 -531.84213 0 39200 -531.84213 -531.84213 -24459.532 -28278.803 1917.7582 -47017.551 -531.84213 0 39300 -531.84227 -531.84227 -12666.923 -20577.544 3648.4663 -21071.69 -531.84227 0 39400 -531.84291 -531.84291 -4666.0898 -16027.266 5755.206 -3726.2098 -531.84291 0 39500 -531.84294 -531.84294 -9701.4237 -10107.306 -4118.4992 -14878.466 -531.84294 0 39600 -531.84301 -531.84301 -44694.482 -17700.674 -24233.421 -92149.351 -531.84301 0 39700 -531.84322 -531.84322 -29998.208 -10950.806 -19221.953 -59821.864 -531.84322 0 39731 -531.84322 -531.84322 -13609.298 -9056.8301 -8128.9239 -23642.14 -531.84322 0 Loop time of 5.55076 on 1 procs for 536 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -531.842125299 -531.843221288 -531.843221288 Force two-norm initial, final = 16.9698 21.3181 Force max component initial, final = 13.5934 18.7911 Final line search alpha, max atom move = 6.49619e-08 1.2207e-06 Iterations, force evaluations = 536 10016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4504 | 4.4504 | 4.4504 | 0.0 | 80.18 Neigh | 0.36171 | 0.36171 | 0.36171 | 0.0 | 6.52 Comm | 0.20676 | 0.20676 | 0.20676 | 0.0 | 3.72 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.0054321 | 0.0054321 | 0.0054321 | 0.0 | 0.10 Other | | 0.5263 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 559 Dangerous builds = 194 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 39731 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39731 -531.84322 -531.84322 -13609.298 -9056.8301 -8128.9239 -23642.14 -531.84322 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 39731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39731 -531.84322 -531.84322 -13609.298 -9056.8301 -8128.9239 -23642.14 -531.84322 0 39800 -531.84332 -531.84332 -19117.893 -10675.584 -10831.033 -35847.061 -531.84332 0 39900 -531.84339 -531.84339 -12435.31 -5905.5542 -10260.428 -21139.948 -531.84339 0 40000 -531.84345 -531.84345 -43737.084 -18112.427 -22853.857 -90244.967 -531.84345 0 40100 -531.84378 -531.84378 8189.2631 25257.314 -24793.595 24104.07 -531.84378 0 40140 -531.84379 -531.84379 -13176.366 -7708.457 -8860.7133 -22959.928 -531.84379 0 Loop time of 3.35865 on 1 procs for 409 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.843221288 -531.843789986 -531.843789986 Force two-norm initial, final = 21.3179 20.6366 Force max component initial, final = 18.7913 18.2475 Final line search alpha, max atom move = 6.6897e-08 1.2207e-06 Iterations, force evaluations = 409 7666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6639 | 2.6639 | 2.6639 | 0.0 | 79.31 Neigh | 0.23169 | 0.23169 | 0.23169 | 0.0 | 6.90 Comm | 0.099252 | 0.099252 | 0.099252 | 0.0 | 2.96 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.0036736 | 0.0036736 | 0.0036736 | 0.0 | 0.11 Other | | 0.3601 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 420 Dangerous builds = 157 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 40140 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40140 -531.84379 -531.84379 -13176.366 -7708.457 -8860.7133 -22959.928 -531.84379 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 40140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40140 -531.84379 -531.84379 -13176.366 -7708.457 -8860.7133 -22959.928 -531.84379 0 40200 -531.84436 -531.84436 -30039.373 7524.6854 -37123.547 -60519.257 -531.84436 0 40250 -531.84437 -531.84437 -12587.792 -17114.8 1252.3396 -21900.916 -531.84437 0 Loop time of 0.96569 on 1 procs for 110 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.843789986 -531.844365308 -531.844365308 Force two-norm initial, final = 20.6365 23.2181 Force max component initial, final = 18.2476 17.4044 Final line search alpha, max atom move = 7.01375e-08 1.2207e-06 Iterations, force evaluations = 110 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7424 | 0.7424 | 0.7424 | 0.0 | 76.88 Neigh | 0.083743 | 0.083743 | 0.083743 | 0.0 | 8.67 Comm | 0.040964 | 0.040964 | 0.040964 | 0.0 | 4.24 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.09 Other | | 0.09765 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 154 Dangerous builds = 57 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 40250 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40250 -531.84437 -531.84437 -12587.792 -17114.8 1252.3396 -21900.916 -531.84437 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 40250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40250 -531.84437 -531.84437 -12587.792 -17114.8 1252.3396 -21900.916 -531.84437 0 40300 -531.84437 -531.84437 -9307.4521 -2067.4667 -11138.944 -14715.946 -531.84437 0 40315 -531.84437 -531.84437 -9306.534 -2067.1835 -11138.499 -14713.92 -531.84437 0 Loop time of 0.574536 on 1 procs for 65 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.844365308 -531.844374338 -531.844374338 Force two-norm initial, final = 23.2178 15.0837 Force max component initial, final = 17.4045 11.693 Final line search alpha, max atom move = 1.04396e-07 1.2207e-06 Iterations, force evaluations = 65 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45987 | 0.45987 | 0.45987 | 0.0 | 80.04 Neigh | 0.045016 | 0.045016 | 0.045016 | 0.0 | 7.84 Comm | 0.026533 | 0.026533 | 0.026533 | 0.0 | 4.62 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.10 Other | | 0.04251 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 96 Dangerous builds = 44 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 40315 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40315 -531.84437 -531.84437 -9306.534 -2067.1835 -11138.499 -14713.92 -531.84437 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: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 40315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40315 -531.84437 -531.84437 -9306.534 -2067.1835 -11138.499 -14713.92 -531.84437 0 40400 -531.84441 -531.84441 -43101.296 -5494.3788 -34460.35 -89349.159 -531.84441 0 40500 -531.84443 -531.84443 -12938.2 -7146.3578 -8924.3466 -22743.896 -531.84443 0 40600 -531.84454 -531.84454 -13582.66 -10043.272 -6495.8041 -24208.903 -531.84454 0 40700 -535.35756 -535.35756 -60954.511 24641.777 -44920.458 -162584.85 -535.35756 0 40767 -535.35804 -535.35804 -27389.92 -8913.1121 -2587.3528 -70669.295 -535.35804 0 Loop time of 3.07241 on 1 procs for 452 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -531.844374338 -535.358044863 -535.358044863 Force two-norm initial, final = 15.0837 57.3057 Force max component initial, final = 11.693 55.8778 Final line search alpha, max atom move = 4.36919e-08 2.44141e-06 Iterations, force evaluations = 452 8338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4435 | 2.4435 | 2.4435 | 0.0 | 79.53 Neigh | 0.21505 | 0.21505 | 0.21505 | 0.0 | 7.00 Comm | 0.10254 | 0.10254 | 0.10254 | 0.0 | 3.34 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.0038254 | 0.0038254 | 0.0038254 | 0.0 | 0.12 Other | | 0.3074 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 573 Dangerous builds = 162 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 40767 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40767 -535.35804 -535.35804 -27389.92 -8913.1121 -2587.3528 -70669.295 -535.35804 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 40767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40767 -535.35804 -535.35804 -27389.92 -8913.1121 -2587.3528 -70669.295 -535.35804 0 40800 -535.35809 -535.35809 -95788.608 20588.854 -88561.269 -219393.41 -535.35809 0 40900 -535.35817 -535.35817 -30182.581 -6829.2063 -7330.0721 -76388.465 -535.35817 0 41000 -535.35821 -535.35821 853.9656 -1597.2243 12468.685 -8309.5638 -535.35821 0 41100 -535.3583 -535.3583 -16760.606 8451.886 -12228.555 -46505.15 -535.3583 0 41200 -535.35833 -535.35833 -11562.595 25042.876 -25243.859 -34486.804 -535.35833 0 41300 -535.35936 -535.35936 -21525.763 14706.22 -22829.578 -56453.933 -535.35936 0 41339 -535.3594 -535.3594 -203.52446 6090.1151 3240.8129 -9941.5013 -535.3594 0 Loop time of 4.11274 on 1 procs for 572 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -535.358044863 -535.359401428 -535.359401562 Force two-norm initial, final = 57.3183 9.93709 Force max component initial, final = 55.8931 7.86449 Final line search alpha, max atom move = 1.32885e-07 1.04507e-06 Iterations, force evaluations = 572 10018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3049 | 3.3049 | 3.3049 | 0.0 | 80.36 Neigh | 0.25569 | 0.25569 | 0.25569 | 0.0 | 6.22 Comm | 0.13164 | 0.13164 | 0.13164 | 0.0 | 3.20 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.0045857 | 0.0045857 | 0.0045857 | 0.0 | 0.11 Other | | 0.4158 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 590 Dangerous builds = 36 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 41339 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41339 -535.3594 -535.3594 -203.52446 6090.1151 3240.8129 -9941.5013 -535.3594 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 41339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41339 -535.3594 -535.3594 -203.52446 6090.1151 3240.8129 -9941.5013 -535.3594 0 41400 -535.35951 -535.35951 -72946.313 36831.728 -86771.561 -168899.11 -535.35951 0 41442 -535.35951 -535.35951 -68782.137 37917.781 -84529.812 -159734.38 -535.35951 0 Loop time of 0.690193 on 1 procs for 103 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -535.359401562 -535.359505615 -535.359505615 Force two-norm initial, final = 9.9371 147.142 Force max component initial, final = 7.86411 126.359 Final line search alpha, max atom move = 3.86425e-08 4.88281e-06 Iterations, force evaluations = 103 1715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5494 | 0.5494 | 0.5494 | 0.0 | 79.60 Neigh | 0.058261 | 0.058261 | 0.058261 | 0.0 | 8.44 Comm | 0.022199 | 0.022199 | 0.022199 | 0.0 | 3.22 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.12 Other | | 0.0595 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 158 Dangerous builds = 5 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 41442 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41442 -535.35951 -535.35951 -68782.137 37917.781 -84529.812 -159734.38 -535.35951 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 41442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41442 -535.35951 -535.35951 -68782.137 37917.781 -84529.812 -159734.38 -535.35951 0 41463 -535.35951 -535.35951 -68776.187 37919.327 -84526.603 -159721.28 -535.35951 0 Loop time of 0.147377 on 1 procs for 21 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -535.359505615 -535.359505615 -535.359505615 Force two-norm initial, final = 147.142 147.132 Force max component initial, final = 126.358 126.348 Final line search alpha, max atom move = 3.86458e-08 4.88281e-06 Iterations, force evaluations = 21 315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10981 | 0.10981 | 0.10981 | 0.0 | 74.51 Neigh | 0.023328 | 0.023328 | 0.023328 | 0.0 | 15.83 Comm | 0.0040953 | 0.0040953 | 0.0040953 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.08 Other | | 0.01003 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 42 Dangerous builds = 1 Total wall time: 0:06:30 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 ***********************************************************